Starting phenix.real_space_refine on Sun Mar 10 14:18:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j30_9773/03_2024/6j30_9773.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j30_9773/03_2024/6j30_9773.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j30_9773/03_2024/6j30_9773.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j30_9773/03_2024/6j30_9773.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j30_9773/03_2024/6j30_9773.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j30_9773/03_2024/6j30_9773.pdb" } resolution = 4.5 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= 0.011 sd= 0.088 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 391 5.16 5 C 67282 2.51 5 N 17996 2.21 5 O 20558 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "2 PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 4": "NH1" <-> "NH2" Residue "n ARG 6": "NH1" <-> "NH2" Residue "n TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 282": "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: 106227 Number of models: 1 Model: "" Number of chains: 47 Chain: "1" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1512 Classifications: {'peptide': 196} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 191} Chain: "2" Number of atoms: 1719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1719 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 6, 'TRANS': 219} 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: 1561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1561 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 7, 'TRANS': 187} 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: 1790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1790 Classifications: {'peptide': 229} Link IDs: {'PTRANS': 8, 'TRANS': 220} Chain: "b" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1512 Classifications: {'peptide': 196} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 191} Chain: "i" Number of atoms: 1719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1719 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 6, 'TRANS': 219} 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: 1561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1561 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 7, 'TRANS': 187} 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: 1815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1815 Classifications: {'peptide': 232} Link IDs: {'PTRANS': 8, 'TRANS': 223} Chain: "A" Number of atoms: 1907 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1907 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} 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: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1881 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 10, 'TRANS': 229} 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: 1892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1892 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 9, 'TRANS': 233} Chain: "c" Number of atoms: 1907 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1907 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} 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: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1881 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 10, 'TRANS': 229} 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: 1773 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1773 Classifications: {'peptide': 231} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 224} Chain: "k" Number of atoms: 1892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1892 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 9, 'TRANS': 233} 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: 2118 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2118 Classifications: {'peptide': 262} Link IDs: {'PTRANS': 7, 'TRANS': 254} Chain breaks: 3 Chain: "V" Number of atoms: 2236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2236 Classifications: {'peptide': 284} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 277} Chain: "W" Number of atoms: 1534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1534 Classifications: {'peptide': 197} Link IDs: {'PTRANS': 8, 'TRANS': 188} Chain: "X" Number of atoms: 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: 38.45, per 1000 atoms: 0.36 Number of scatterers: 106227 At special positions: 0 Unit cell: (334.772, 246.466, 208.244, 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 391 16.00 O 20558 8.00 N 17996 7.00 C 67282 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=2.03 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: 28.40 Conformation dependent library (CDL) restraints added in 14.6 seconds 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25236 Finding SS restraints... Secondary structure from input PDB file: 530 helices and 94 sheets defined 49.1% alpha, 12.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.54 Creating SS restraints... Processing helix chain '1' and resid 67 through 89 removed outlier: 3.962A pdb=" N TYR 1 80 " --> pdb=" O ASP 1 76 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS 1 81 " --> pdb=" O ILE 1 77 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLU 1 83 " --> pdb=" O GLN 1 79 " (cutoff:3.500A) Processing helix chain '1' and resid 93 through 108 removed outlier: 3.635A pdb=" N VAL 1 100 " --> pdb=" O THR 1 96 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N PHE 1 101 " --> pdb=" O ALA 1 97 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU 1 104 " --> pdb=" O VAL 1 100 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLU 1 107 " --> pdb=" O GLU 1 103 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN 1 108 " --> pdb=" O LEU 1 104 " (cutoff:3.500A) Processing helix chain '1' and resid 153 through 161 removed outlier: 4.155A pdb=" N ASP 1 158 " --> pdb=" O TYR 1 154 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS 1 159 " --> pdb=" O GLY 1 155 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASN 1 160 " --> pdb=" O TYR 1 156 " (cutoff:3.500A) Processing helix chain '1' and resid 166 through 185 removed outlier: 3.550A pdb=" N GLN 1 180 " --> pdb=" O HIS 1 176 " (cutoff:3.500A) Processing helix chain '1' and resid 208 through 213 removed outlier: 3.752A pdb=" N TYR 1 212 " --> pdb=" O TYR 1 208 " (cutoff:3.500A) removed outlier: 3.747A 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: 3.743A pdb=" N ASN 2 91 " --> pdb=" O LEU 2 87 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU 2 97 " --> pdb=" O GLU 2 93 " (cutoff:3.500A) Processing helix chain '2' and resid 104 through 119 removed outlier: 3.938A pdb=" N ALA 2 108 " --> pdb=" O ARG 2 104 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N MET 2 111 " --> pdb=" O SER 2 107 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU 2 112 " --> pdb=" O ALA 2 108 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N TYR 2 119 " --> pdb=" O HIS 2 115 " (cutoff:3.500A) Processing helix chain '2' and resid 159 through 168 removed outlier: 4.041A pdb=" N ALA 2 165 " --> pdb=" O LEU 2 161 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N VAL 2 166 " --> pdb=" O ALA 2 162 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU 2 167 " --> pdb=" O ALA 2 163 " (cutoff:3.500A) Processing helix chain '2' and resid 176 through 193 removed outlier: 3.814A pdb=" N GLY 2 191 " --> pdb=" O ALA 2 187 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP 2 193 " --> pdb=" O GLN 2 189 " (cutoff:3.500A) Processing helix chain '3' and resid 3 through 9 removed outlier: 4.200A pdb=" N ASN 3 8 " --> pdb=" O PRO 3 4 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY 3 9 " --> pdb=" O SER 3 5 " (cutoff:3.500A) Processing helix chain '3' and resid 56 through 79 removed outlier: 3.696A pdb=" N THR 3 61 " --> pdb=" O ALA 3 57 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU 3 73 " --> pdb=" O TYR 3 69 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 96 removed outlier: 4.072A pdb=" N GLN 3 89 " --> pdb=" O GLU 3 85 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR 3 96 " --> pdb=" O SER 3 92 " (cutoff:3.500A) Processing helix chain '3' and resid 142 through 154 removed outlier: 3.653A pdb=" N LEU 3 146 " --> pdb=" O ALA 3 142 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLY 3 148 " --> pdb=" O ASP 3 144 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET 3 149 " --> pdb=" O GLN 3 145 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SER 3 152 " --> pdb=" O GLY 3 148 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N TYR 3 154 " --> pdb=" O CYS 3 150 " (cutoff:3.500A) Processing helix chain '3' and resid 159 through 176 removed outlier: 3.816A pdb=" N GLU 3 165 " --> pdb=" O GLU 3 161 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ALA 3 174 " --> pdb=" O ALA 3 170 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP 3 176 " --> pdb=" O LEU 3 172 " (cutoff:3.500A) Processing helix chain '4' and resid 53 through 72 removed outlier: 3.664A pdb=" N ALA 4 57 " --> pdb=" O THR 4 53 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASN 4 63 " --> pdb=" O TYR 4 59 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU 4 71 " --> pdb=" O TYR 4 67 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 92 removed outlier: 3.622A pdb=" N VAL 4 84 " --> pdb=" O VAL 4 80 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS 4 90 " --> pdb=" O GLN 4 86 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE 4 92 " --> pdb=" O LEU 4 88 " (cutoff:3.500A) Processing helix chain '4' and resid 133 through 135 No H-bonds generated for 'chain '4' and resid 133 through 135' Processing helix chain '4' and resid 136 through 147 removed outlier: 3.894A pdb=" N THR 4 140 " --> pdb=" O SER 4 136 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N SER 4 142 " --> pdb=" O PHE 4 138 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU 4 143 " --> pdb=" O TYR 4 139 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N HIS 4 146 " --> pdb=" O SER 4 142 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N HIS 4 147 " --> pdb=" O LEU 4 143 " (cutoff:3.500A) Processing helix chain '4' and resid 153 through 172 removed outlier: 3.581A pdb=" N GLU 4 169 " --> pdb=" O VAL 4 165 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS 4 170 " --> pdb=" O GLN 4 166 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG 4 171 " --> pdb=" O GLU 4 167 " (cutoff:3.500A) Processing helix chain '5' and resid 123 through 146 removed outlier: 3.539A pdb=" N CYS 5 127 " --> pdb=" O GLY 5 123 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR 5 132 " --> pdb=" O GLN 5 128 " (cutoff:3.500A) Processing helix chain '5' and resid 150 through 165 removed outlier: 3.551A pdb=" N ALA 5 154 " --> pdb=" O SER 5 150 " (cutoff:3.500A) Processing helix chain '5' and resid 210 through 219 removed outlier: 4.327A pdb=" N VAL 5 214 " --> pdb=" O PHE 5 210 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER 5 217 " --> pdb=" O GLY 5 213 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASN 5 218 " --> pdb=" O VAL 5 214 " (cutoff:3.500A) Processing helix chain '5' and resid 224 through 243 removed outlier: 3.860A pdb=" N TYR 5 230 " --> pdb=" O GLU 5 226 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE 5 236 " --> pdb=" O GLY 5 232 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ARG 5 242 " --> pdb=" O ALA 5 238 " (cutoff:3.500A) Processing helix chain '5' and resid 268 through 280 removed outlier: 4.447A pdb=" N TRP 5 273 " --> pdb=" O GLY 5 269 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LYS 5 274 " --> pdb=" O GLU 5 270 " (cutoff:3.500A) Processing helix chain '6' and resid 76 through 98 removed outlier: 3.777A pdb=" N GLY 6 80 " --> pdb=" O PHE 6 76 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE 6 96 " --> pdb=" O LYS 6 92 " (cutoff:3.500A) Processing helix chain '6' and resid 104 through 117 removed outlier: 3.524A pdb=" N ALA 6 108 " --> pdb=" O SER 6 104 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN 6 113 " --> pdb=" O ALA 6 109 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N HIS 6 114 " --> pdb=" O ARG 6 110 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU 6 115 " --> pdb=" O ASN 6 111 " (cutoff:3.500A) Processing helix chain '6' and resid 161 through 164 Processing helix chain '6' and resid 165 through 173 removed outlier: 4.126A pdb=" N ASN 6 171 " --> pdb=" O PRO 6 167 " (cutoff:3.500A) Processing helix chain '6' and resid 195 through 214 removed outlier: 3.741A pdb=" N ILE 6 200 " --> pdb=" O VAL 6 196 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS 6 201 " --> pdb=" O GLU 6 197 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU 6 202 " --> pdb=" O GLU 6 198 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP 6 205 " --> pdb=" O LYS 6 201 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA 6 210 " --> pdb=" O SER 6 206 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU 6 212 " --> pdb=" O THR 6 208 " (cutoff:3.500A) Processing helix chain '7' and resid 89 through 109 removed outlier: 3.557A pdb=" N TYR 7 109 " --> pdb=" O THR 7 105 " (cutoff:3.500A) Processing helix chain '7' and resid 121 through 139 removed outlier: 3.542A pdb=" N GLU 7 127 " --> pdb=" O SER 7 123 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 7 132 " --> pdb=" O TYR 7 128 " (cutoff:3.500A) Processing helix chain '7' and resid 178 through 182 Processing helix chain '7' and resid 184 through 192 removed outlier: 3.943A pdb=" N VAL 7 191 " --> pdb=" O LEU 7 187 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL 7 192 " --> pdb=" O LEU 7 188 " (cutoff:3.500A) Processing helix chain '7' and resid 194 through 198 Processing helix chain '7' and resid 202 through 221 Processing helix chain 'b' and resid 67 through 87 removed outlier: 3.862A pdb=" N TYR b 80 " --> pdb=" O ASP b 76 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N HIS b 81 " --> pdb=" O ILE b 77 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLU b 83 " --> pdb=" O GLN b 79 " (cutoff:3.500A) Processing helix chain 'b' and resid 93 through 108 removed outlier: 3.598A pdb=" N SER b 99 " --> pdb=" O GLU b 95 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N VAL b 100 " --> pdb=" O THR b 96 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N PHE b 101 " --> pdb=" O ALA b 97 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS b 102 " --> pdb=" O ALA b 98 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU b 103 " --> pdb=" O SER b 99 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU b 104 " --> pdb=" O VAL b 100 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLU b 107 " --> pdb=" O GLU b 103 " (cutoff:3.500A) Processing helix chain 'b' and resid 149 through 152 removed outlier: 3.659A pdb=" N PHE b 152 " --> pdb=" O GLY b 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 149 through 152' Processing helix chain 'b' and resid 153 through 160 removed outlier: 3.727A pdb=" N ASP b 158 " --> pdb=" O TYR b 154 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LYS b 159 " --> pdb=" O GLY b 155 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN b 160 " --> pdb=" O TYR b 156 " (cutoff:3.500A) Processing helix chain 'b' and resid 166 through 184 removed outlier: 3.748A pdb=" N GLN b 180 " --> pdb=" O HIS b 176 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA b 181 " --> pdb=" O SER b 177 " (cutoff:3.500A) Processing helix chain 'b' and resid 208 through 213 removed outlier: 4.134A pdb=" N TYR b 212 " --> pdb=" O TYR b 208 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLU b 213 " --> pdb=" O PRO b 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 208 through 213' Processing helix chain 'i' and resid 78 through 100 removed outlier: 4.008A pdb=" N GLU i 82 " --> pdb=" O ALA i 78 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA i 83 " --> pdb=" O ALA i 79 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU i 87 " --> pdb=" O ALA i 83 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LEU i 97 " --> pdb=" O GLU i 93 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N TYR i 98 " --> pdb=" O LEU i 94 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR i 99 " --> pdb=" O HIS i 95 " (cutoff:3.500A) Processing helix chain 'i' and resid 105 through 120 removed outlier: 3.668A pdb=" N LEU i 109 " --> pdb=" O VAL i 105 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLN i 110 " --> pdb=" O VAL i 106 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N MET i 111 " --> pdb=" O SER i 107 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEU i 112 " --> pdb=" O ALA i 108 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N TYR i 119 " --> pdb=" O HIS i 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 159 through 170 removed outlier: 3.855A pdb=" N ALA i 165 " --> pdb=" O LEU i 161 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N VAL i 166 " --> pdb=" O ALA i 162 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SER i 169 " --> pdb=" O ALA i 165 " (cutoff:3.500A) Processing helix chain 'i' and resid 176 through 193 removed outlier: 3.661A pdb=" N ILE i 181 " --> pdb=" O LYS i 177 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLY i 191 " --> pdb=" O ALA i 187 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 7 Processing helix chain 'h' and resid 56 through 79 removed outlier: 3.524A pdb=" N THR h 61 " --> pdb=" O ALA h 57 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 96 removed outlier: 3.611A pdb=" N GLN h 89 " --> pdb=" O GLU h 85 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N SER h 92 " --> pdb=" O THR h 88 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER h 93 " --> pdb=" O GLN h 89 " (cutoff:3.500A) Processing helix chain 'h' and resid 143 through 154 removed outlier: 4.504A pdb=" N GLY h 148 " --> pdb=" O ASP h 144 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N MET h 149 " --> pdb=" O GLN h 145 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU h 151 " --> pdb=" O PHE h 147 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER h 152 " --> pdb=" O GLY h 148 " (cutoff:3.500A) Processing helix chain 'h' and resid 159 through 178 removed outlier: 3.567A pdb=" N GLU h 165 " --> pdb=" O GLU h 161 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP h 176 " --> pdb=" O LEU h 172 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG h 177 " --> pdb=" O ASN h 173 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 71 removed outlier: 4.069A pdb=" N GLN g 55 " --> pdb=" O GLY g 51 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU g 58 " --> pdb=" O VAL g 54 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE g 69 " --> pdb=" O GLN g 65 " (cutoff:3.500A) Processing helix chain 'g' and resid 76 through 93 removed outlier: 3.506A pdb=" N ARG g 85 " --> pdb=" O SER g 81 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS g 90 " --> pdb=" O GLN g 86 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE g 92 " --> pdb=" O LEU g 88 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ARG g 93 " --> pdb=" O ALA g 89 " (cutoff:3.500A) Processing helix chain 'g' and resid 136 through 148 removed outlier: 3.627A pdb=" N THR g 140 " --> pdb=" O SER g 136 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N SER g 142 " --> pdb=" O PHE g 138 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU g 143 " --> pdb=" O TYR g 139 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP g 145 " --> pdb=" O PHE g 141 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N HIS g 147 " --> pdb=" O LEU g 143 " (cutoff:3.500A) Processing helix chain 'g' and resid 153 through 169 removed outlier: 3.588A pdb=" N ASP g 159 " --> pdb=" O GLU g 155 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU g 163 " --> pdb=" O ASP g 159 " (cutoff:3.500A) Processing helix chain 'f' and resid 123 through 146 removed outlier: 3.543A pdb=" N CYS f 127 " --> pdb=" O GLY f 123 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR f 132 " --> pdb=" O GLN f 128 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU f 140 " --> pdb=" O SER f 136 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU f 143 " --> pdb=" O ARG f 139 " (cutoff:3.500A) Processing helix chain 'f' and resid 150 through 163 removed outlier: 3.520A pdb=" N SER f 155 " --> pdb=" O VAL f 151 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL f 162 " --> pdb=" O LEU f 158 " (cutoff:3.500A) Processing helix chain 'f' and resid 209 through 219 removed outlier: 4.307A pdb=" N GLY f 213 " --> pdb=" O THR f 209 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N VAL f 214 " --> pdb=" O PHE f 210 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU f 215 " --> pdb=" O ALA f 211 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASN f 218 " --> pdb=" O VAL f 214 " (cutoff:3.500A) Processing helix chain 'f' and resid 224 through 243 removed outlier: 4.268A pdb=" N ARG f 242 " --> pdb=" O ALA f 238 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASP f 243 " --> pdb=" O ALA f 239 " (cutoff:3.500A) Processing helix chain 'f' and resid 268 through 279 removed outlier: 3.728A pdb=" N TRP f 273 " --> pdb=" O GLY f 269 " (cutoff:3.500A) Processing helix chain 'e' and resid 76 through 98 removed outlier: 3.542A pdb=" N PHE e 96 " --> pdb=" O LYS e 92 " (cutoff:3.500A) Processing helix chain 'e' and resid 104 through 118 removed outlier: 3.704A pdb=" N ARG e 110 " --> pdb=" O ASN e 106 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N HIS e 114 " --> pdb=" O ARG e 110 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 164 Processing helix chain 'e' and resid 165 through 173 removed outlier: 3.808A pdb=" N ASP e 170 " --> pdb=" O MET e 166 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ASN e 171 " --> pdb=" O PRO e 167 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLN e 172 " --> pdb=" O PHE e 168 " (cutoff:3.500A) Processing helix chain 'e' and resid 195 through 214 removed outlier: 3.822A pdb=" N GLU e 212 " --> pdb=" O THR e 208 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG e 213 " --> pdb=" O SER e 209 " (cutoff:3.500A) Processing helix chain 'a' and resid 90 through 108 removed outlier: 3.968A pdb=" N HIS a 95 " --> pdb=" O SER a 91 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU a 99 " --> pdb=" O HIS a 95 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL a 104 " --> pdb=" O LEU a 100 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR a 105 " --> pdb=" O LYS a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 121 through 139 removed outlier: 3.573A pdb=" N TYR a 128 " --> pdb=" O TYR a 124 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU a 129 " --> pdb=" O ILE a 125 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL a 132 " --> pdb=" O TYR a 128 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS a 139 " --> pdb=" O GLN a 135 " (cutoff:3.500A) Processing helix chain 'a' and resid 177 through 182 removed outlier: 3.585A pdb=" N HIS a 182 " --> pdb=" O PHE a 179 " (cutoff:3.500A) Processing helix chain 'a' and resid 183 through 192 removed outlier: 4.221A pdb=" N LEU a 187 " --> pdb=" O MET a 183 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N VAL a 191 " --> pdb=" O LEU a 187 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL a 192 " --> pdb=" O LEU a 188 " (cutoff:3.500A) Processing helix chain 'a' and resid 194 through 198 removed outlier: 3.524A 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 12 through 16 Processing helix chain 'A' and resid 25 through 31 removed outlier: 3.947A pdb=" N GLU A 29 " --> pdb=" O LEU A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 37 removed outlier: 3.637A pdb=" N ASN A 36 " --> pdb=" O LYS A 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 108 removed outlier: 3.769A pdb=" N ASN A 92 " --> pdb=" O PRO A 88 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG A 96 " --> pdb=" O ASN A 92 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG A 105 " --> pdb=" O ALA A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 131 removed outlier: 3.517A pdb=" N TYR A 128 " --> pdb=" O LEU A 124 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR A 129 " --> pdb=" O SER A 125 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 190 removed outlier: 3.723A pdb=" N HIS A 185 " --> pdb=" O ASN A 181 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SER A 189 " --> pdb=" O HIS A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 215 removed outlier: 3.730A pdb=" N VAL A 202 " --> pdb=" O SER A 198 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL A 203 " --> pdb=" O TRP A 199 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU A 204 " --> pdb=" O GLU A 200 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE A 207 " --> pdb=" O VAL A 203 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR A 208 " --> pdb=" O GLU A 204 " (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 250 removed outlier: 3.646A pdb=" N ALA A 247 " --> pdb=" O GLU A 243 " (cutoff:3.500A) Processing helix chain 'B' and resid 18 through 31 removed outlier: 3.637A pdb=" N ASP B 22 " --> pdb=" O LEU B 18 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 97 removed outlier: 3.832A pdb=" N ARG B 83 " --> pdb=" O GLY B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 124 removed outlier: 3.501A pdb=" N THR B 122 " --> pdb=" O MET B 118 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 179 removed outlier: 3.898A pdb=" N THR B 173 " --> pdb=" O VAL B 169 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU B 176 " --> pdb=" O LYS B 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 184 through 198 removed outlier: 3.704A pdb=" N HIS B 190 " --> pdb=" O GLU B 186 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE B 191 " --> pdb=" O ASP B 187 " (cutoff:3.500A) Processing helix chain 'B' and resid 218 through 223 removed outlier: 3.923A pdb=" N LEU B 222 " --> pdb=" O ASN B 218 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLY B 223 " --> pdb=" O PRO B 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 218 through 223' Processing helix chain 'B' and resid 239 through 249 removed outlier: 3.521A pdb=" N ASP B 245 " --> pdb=" O GLN B 241 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG B 246 " --> pdb=" O GLU B 242 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA B 249 " --> pdb=" O ASP B 245 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 32 removed outlier: 3.935A pdb=" N TYR C 24 " --> pdb=" O TYR C 20 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA C 25 " --> pdb=" O GLN C 21 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LEU C 26 " --> pdb=" O VAL C 22 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLU C 27 " --> pdb=" O GLU C 23 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 103 Processing helix chain 'C' and resid 107 through 125 removed outlier: 3.804A pdb=" N LEU C 111 " --> pdb=" O PRO C 107 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG C 114 " --> pdb=" O ILE C 110 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASP C 117 " --> pdb=" O ARG C 113 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS C 119 " --> pdb=" O LEU C 115 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N TYR C 122 " --> pdb=" O ILE C 118 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N THR C 123 " --> pdb=" O LYS C 119 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N HIS C 125 " --> pdb=" O GLY C 121 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 180 removed outlier: 3.656A pdb=" N LEU C 175 " --> pdb=" O ALA C 171 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 201 removed outlier: 3.645A pdb=" N LYS C 199 " --> pdb=" O LYS C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 209 No H-bonds generated for 'chain 'C' and resid 207 through 209' Processing helix chain 'C' and resid 220 through 224 removed outlier: 3.746A pdb=" N GLU C 224 " --> pdb=" O ASN C 221 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 242 removed outlier: 4.006A pdb=" N ASP C 237 " --> pdb=" O GLN C 233 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 26 removed outlier: 3.689A pdb=" N ALA D 23 " --> pdb=" O GLN D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 78 through 100 removed outlier: 3.606A pdb=" N ILE D 84 " --> pdb=" O ALA D 80 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU D 85 " --> pdb=" O ASP D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 123 removed outlier: 3.500A pdb=" N GLN D 117 " --> pdb=" O VAL D 113 " (cutoff:3.500A) Processing helix chain 'D' and resid 167 through 179 removed outlier: 3.513A pdb=" N ASN D 178 " --> pdb=" O PHE D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 200 removed outlier: 3.652A pdb=" N CYS D 191 " --> pdb=" O THR D 187 " (cutoff:3.500A) Processing helix chain 'D' and resid 225 through 241 removed outlier: 3.601A pdb=" N GLN D 231 " --> pdb=" O GLU D 227 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N TYR D 232 " --> pdb=" O GLU D 228 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN D 235 " --> pdb=" O GLN D 231 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLN D 241 " --> pdb=" O GLU D 237 " (cutoff:3.500A) Processing helix chain 'E' and resid 26 through 33 removed outlier: 4.081A pdb=" N ALA E 30 " --> pdb=" O TYR E 26 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ILE E 31 " --> pdb=" O SER E 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 81 through 103 removed outlier: 3.670A pdb=" N SER E 87 " --> pdb=" O ALA E 83 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N MET E 88 " --> pdb=" O ASP E 84 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 121 removed outlier: 3.827A pdb=" N LEU E 119 " --> pdb=" O SER E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 175 through 181 removed outlier: 4.226A pdb=" N ALA E 181 " --> pdb=" O GLU E 177 " (cutoff:3.500A) Processing helix chain 'E' and resid 182 through 185 Processing helix chain 'E' and resid 192 through 208 removed outlier: 3.526A pdb=" N GLN E 206 " --> pdb=" O LYS E 202 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 250 removed outlier: 3.581A pdb=" N ALA E 249 " --> pdb=" O GLU E 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 32 removed outlier: 3.994A pdb=" N GLU F 23 " --> pdb=" O LEU F 19 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU F 26 " --> pdb=" O VAL F 22 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU F 27 " --> pdb=" O GLU F 23 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ALA F 28 " --> pdb=" O TYR F 24 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ILE F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS F 30 " --> pdb=" O LEU F 26 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 98 removed outlier: 3.750A pdb=" N ALA F 81 " --> pdb=" O LEU F 77 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL F 83 " --> pdb=" O PRO F 79 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU F 84 " --> pdb=" O ASP F 80 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 122 removed outlier: 3.775A pdb=" N HIS F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP F 114 " --> pdb=" O HIS F 110 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS F 115 " --> pdb=" O LEU F 111 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA F 116 " --> pdb=" O LEU F 112 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN F 117 " --> pdb=" O CYS F 113 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS F 118 " --> pdb=" O ASP F 114 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ASN F 119 " --> pdb=" O LYS F 115 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N THR F 120 " --> pdb=" O ALA F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 175 removed outlier: 3.651A pdb=" N GLU F 173 " --> pdb=" O LYS F 169 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG F 174 " --> pdb=" O THR F 170 " (cutoff:3.500A) Processing helix chain 'F' and resid 185 through 201 removed outlier: 3.744A pdb=" N LEU F 189 " --> pdb=" O ASN F 185 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLY F 193 " --> pdb=" O LEU F 189 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLN F 199 " --> pdb=" O GLU F 195 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N SER F 200 " --> pdb=" O ALA F 196 " (cutoff:3.500A) Processing helix chain 'F' and resid 226 through 230 Processing helix chain 'G' and resid 21 through 33 removed outlier: 3.779A pdb=" N VAL G 31 " --> pdb=" O ALA G 27 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU G 32 " --> pdb=" O VAL G 28 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASN G 33 " --> pdb=" O LYS G 29 " (cutoff:3.500A) Processing helix chain 'G' and resid 81 through 104 removed outlier: 3.959A pdb=" N LEU G 88 " --> pdb=" O ASP G 84 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 124 removed outlier: 3.615A pdb=" N ALA G 113 " --> pdb=" O ILE G 109 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ASP G 114 " --> pdb=" O PRO G 110 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG G 115 " --> pdb=" O ALA G 111 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU G 116 " --> pdb=" O PHE G 112 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N HIS G 123 " --> pdb=" O TYR G 119 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N THR G 124 " --> pdb=" O VAL G 120 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 177 removed outlier: 4.131A pdb=" N GLU G 175 " --> pdb=" O SER G 171 " (cutoff:3.500A) Processing helix chain 'G' and resid 177 through 183 removed outlier: 3.866A pdb=" N ASP G 181 " --> pdb=" O GLU G 177 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N HIS G 183 " --> pdb=" O LEU G 179 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 204 removed outlier: 3.563A pdb=" N VAL G 193 " --> pdb=" O ALA G 189 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ILE G 200 " --> pdb=" O ALA G 196 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TYR G 201 " --> pdb=" O ALA G 197 " (cutoff:3.500A) Processing helix chain 'G' and resid 233 through 247 removed outlier: 3.515A pdb=" N GLN G 237 " --> pdb=" O GLY G 233 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU G 246 " --> pdb=" O PHE G 242 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 14 removed outlier: 3.509A pdb=" N HIS c 14 " --> pdb=" O TYR c 11 " (cutoff:3.500A) Processing helix chain 'c' and resid 24 through 33 removed outlier: 3.518A pdb=" N GLU c 28 " --> pdb=" O LEU c 24 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE c 31 " --> pdb=" O VAL c 27 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS c 32 " --> pdb=" O GLU c 28 " (cutoff:3.500A) Processing helix chain 'c' and resid 86 through 107 removed outlier: 3.654A pdb=" N ARG c 90 " --> pdb=" O ILE c 86 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASN c 91 " --> pdb=" O PRO c 87 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG c 104 " --> pdb=" O ALA c 100 " (cutoff:3.500A) Processing helix chain 'c' and resid 112 through 130 removed outlier: 3.689A pdb=" N ALA c 117 " --> pdb=" O CYS c 113 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N TYR c 127 " --> pdb=" O LEU c 123 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N THR c 128 " --> pdb=" O SER c 124 " (cutoff:3.500A) Processing helix chain 'c' and resid 173 through 189 removed outlier: 3.731A pdb=" N ASN c 183 " --> pdb=" O THR c 179 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS c 184 " --> pdb=" O ASN c 180 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N PHE c 185 " --> pdb=" O LEU c 181 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER c 188 " --> pdb=" O HIS c 184 " (cutoff:3.500A) Processing helix chain 'c' and resid 197 through 214 removed outlier: 3.637A pdb=" N VAL c 201 " --> pdb=" O SER c 197 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU c 203 " --> pdb=" O GLU c 199 " (cutoff:3.500A) Processing helix chain 'c' and resid 236 through 249 removed outlier: 3.723A pdb=" N ALA c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) Processing helix chain 'j' and resid 18 through 30 removed outlier: 3.754A pdb=" N ASP j 22 " --> pdb=" O LEU j 18 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA j 27 " --> pdb=" O TYR j 23 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL j 28 " --> pdb=" O ALA j 24 " (cutoff:3.500A) Processing helix chain 'j' and resid 79 through 93 removed outlier: 4.303A pdb=" N ARG j 83 " --> pdb=" O GLY j 79 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VAL j 84 " --> pdb=" O PRO j 80 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LEU j 85 " --> pdb=" O ASP j 81 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS j 91 " --> pdb=" O ASP j 87 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL j 92 " --> pdb=" O LYS j 88 " (cutoff:3.500A) Processing helix chain 'j' and resid 106 through 124 removed outlier: 3.536A pdb=" N LEU j 110 " --> pdb=" O PRO j 106 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA j 121 " --> pdb=" O ILE j 117 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N THR j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 167 through 178 removed outlier: 4.060A pdb=" N THR j 173 " --> pdb=" O VAL j 169 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N PHE j 174 " --> pdb=" O ALA j 170 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU j 176 " --> pdb=" O LYS j 172 " (cutoff:3.500A) Processing helix chain 'j' and resid 184 through 200 removed outlier: 3.751A pdb=" N HIS j 190 " --> pdb=" O GLU j 186 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE j 191 " --> pdb=" O ASP j 187 " (cutoff:3.500A) Processing helix chain 'j' and resid 218 through 223 removed outlier: 3.531A pdb=" N LEU j 222 " --> pdb=" O ASN j 218 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N GLY j 223 " --> pdb=" O PRO j 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 218 through 223' Processing helix chain 'j' and resid 239 through 249 removed outlier: 3.528A pdb=" N ALA j 249 " --> pdb=" O ASP j 245 " (cutoff:3.500A) Processing helix chain 'd' and resid 19 through 32 removed outlier: 3.590A pdb=" N ALA d 32 " --> pdb=" O SER d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 80 through 102 removed outlier: 3.574A pdb=" N ALA d 84 " --> pdb=" O LEU d 80 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ILE d 86 " --> pdb=" O ALA d 82 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU d 87 " --> pdb=" O ASP d 83 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU d 99 " --> pdb=" O ALA d 95 " (cutoff:3.500A) Processing helix chain 'd' and resid 107 through 124 removed outlier: 3.767A pdb=" N TYR d 122 " --> pdb=" O ILE d 118 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR d 123 " --> pdb=" O LYS d 119 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN d 124 " --> pdb=" O GLN d 120 " (cutoff:3.500A) Processing helix chain 'd' and resid 168 through 179 removed outlier: 3.869A pdb=" N THR d 174 " --> pdb=" O SER d 170 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU d 175 " --> pdb=" O ALA d 171 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N MET d 178 " --> pdb=" O THR d 174 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP d 179 " --> pdb=" O LEU d 175 " (cutoff:3.500A) Processing helix chain 'd' and resid 185 through 198 Processing helix chain 'd' and resid 220 through 224 Processing helix chain 'd' and resid 231 through 243 removed outlier: 3.875A pdb=" N ASP d 237 " --> pdb=" O GLN d 233 " (cutoff:3.500A) Processing helix chain 'n' and resid 17 through 30 removed outlier: 3.958A pdb=" N GLU n 21 " --> pdb=" O ILE n 17 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLU n 25 " --> pdb=" O GLU n 21 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL n 27 " --> pdb=" O ALA n 23 " (cutoff:3.500A) Processing helix chain 'n' and resid 78 through 100 removed outlier: 3.629A pdb=" N SER n 82 " --> pdb=" O LEU n 78 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG n 83 " --> pdb=" O ASN n 79 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ILE n 84 " --> pdb=" O ALA n 80 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU n 85 " --> pdb=" O ASP n 81 " (cutoff:3.500A) Processing helix chain 'n' and resid 105 through 120 removed outlier: 3.571A pdb=" N GLN n 117 " --> pdb=" O VAL n 113 " (cutoff:3.500A) Processing helix chain 'n' and resid 167 through 178 removed outlier: 3.553A pdb=" N PHE n 174 " --> pdb=" O THR n 170 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS n 177 " --> pdb=" O GLU n 173 " (cutoff:3.500A) Processing helix chain 'n' and resid 187 through 204 removed outlier: 3.680A pdb=" N CYS n 191 " --> pdb=" O THR n 187 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLU n 201 " --> pdb=" O ARG n 197 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N VAL n 202 " --> pdb=" O SER n 198 " (cutoff:3.500A) Processing helix chain 'n' and resid 225 through 241 removed outlier: 4.174A pdb=" N ASN n 230 " --> pdb=" O SER n 226 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN n 231 " --> pdb=" O GLU n 227 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N TYR n 232 " --> pdb=" O GLU n 228 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN n 235 " --> pdb=" O GLN n 231 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLU n 239 " --> pdb=" O GLN n 235 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLN n 241 " --> pdb=" O GLU n 237 " (cutoff:3.500A) Processing helix chain 'm' and resid 21 through 26 removed outlier: 4.035A pdb=" N TYR m 26 " --> pdb=" O PHE m 22 " (cutoff:3.500A) Processing helix chain 'm' and resid 26 through 31 removed outlier: 3.535A pdb=" N ILE m 31 " --> pdb=" O SER m 27 " (cutoff:3.500A) Processing helix chain 'm' and resid 32 through 34 No H-bonds generated for 'chain 'm' and resid 32 through 34' Processing helix chain 'm' and resid 84 through 103 removed outlier: 3.513A pdb=" N HIS m 91 " --> pdb=" O SER m 87 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR m 102 " --> pdb=" O THR m 98 " (cutoff:3.500A) Processing helix chain 'm' and resid 108 through 121 removed outlier: 3.610A pdb=" N GLN m 114 " --> pdb=" O GLU m 110 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N SER m 115 " --> pdb=" O SER m 111 " (cutoff:3.500A) Processing helix chain 'm' and resid 175 through 183 removed outlier: 3.981A pdb=" N ALA m 181 " --> pdb=" O GLU m 177 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU m 182 " --> pdb=" O GLY m 178 " (cutoff:3.500A) Processing helix chain 'm' and resid 192 through 208 removed outlier: 3.526A pdb=" N VAL m 200 " --> pdb=" O ALA m 196 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU m 201 " --> pdb=" O GLU m 197 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN m 206 " --> pdb=" O LYS m 202 " (cutoff:3.500A) Processing helix chain 'm' and resid 232 through 250 removed outlier: 3.719A pdb=" N LYS m 246 " --> pdb=" O GLU m 242 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU m 250 " --> pdb=" O LYS m 246 " (cutoff:3.500A) Processing helix chain 'l' and resid 19 through 31 removed outlier: 3.502A pdb=" N GLU l 23 " --> pdb=" O LEU l 19 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N TYR l 24 " --> pdb=" O PHE l 20 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LYS l 30 " --> pdb=" O LEU l 26 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.658A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG l 82 " --> pdb=" O ALA l 78 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU l 84 " --> pdb=" O ASP l 80 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 122 removed outlier: 3.598A pdb=" N HIS l 110 " --> pdb=" O GLU l 106 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ASN l 119 " --> pdb=" O LYS l 115 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR l 120 " --> pdb=" O ALA l 116 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N SER l 122 " --> pdb=" O LYS l 118 " (cutoff:3.500A) Processing helix chain 'l' and resid 165 through 175 Processing helix chain 'l' and resid 175 through 182 removed outlier: 3.820A pdb=" N LYS l 181 " --> pdb=" O ASP l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 185 through 201 removed outlier: 3.816A pdb=" N LEU l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN l 199 " --> pdb=" O GLU l 195 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N SER l 200 " --> pdb=" O ALA l 196 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 230 Processing helix chain 'k' and resid 7 through 11 Processing helix chain 'k' and resid 21 through 33 Processing helix chain 'k' and resid 81 through 104 removed outlier: 3.646A pdb=" N GLY k 85 " --> pdb=" O LEU k 81 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL k 89 " --> pdb=" O GLY k 85 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU k 94 " --> pdb=" O ASN k 90 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 125 removed outlier: 3.874A pdb=" N ASP k 114 " --> pdb=" O PRO k 110 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU k 116 " --> pdb=" O PHE k 112 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N HIS k 123 " --> pdb=" O TYR k 119 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU k 125 " --> pdb=" O GLN k 121 " (cutoff:3.500A) Processing helix chain 'k' and resid 168 through 183 removed outlier: 3.625A pdb=" N ALA k 174 " --> pdb=" O GLN k 170 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLU k 175 " --> pdb=" O SER k 171 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LYS k 178 " --> pdb=" O ALA k 174 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL k 180 " --> pdb=" O LEU k 176 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP k 181 " --> pdb=" O GLU k 177 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N HIS k 183 " --> pdb=" O LEU k 179 " (cutoff:3.500A) Processing helix chain 'k' and resid 188 through 208 removed outlier: 3.809A pdb=" N VAL k 193 " --> pdb=" O ALA k 189 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS k 194 " --> pdb=" O ARG k 190 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE k 200 " --> pdb=" O ALA k 196 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLU k 205 " --> pdb=" O TYR k 201 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N ASP k 206 " --> pdb=" O LEU k 202 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ASN k 207 " --> pdb=" O ALA k 203 " (cutoff:3.500A) Processing helix chain 'k' and resid 233 through 247 removed outlier: 3.878A pdb=" N GLN k 237 " --> pdb=" O GLY k 233 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA k 243 " --> pdb=" O ALA k 239 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLU k 246 " --> pdb=" O PHE k 242 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 84 removed outlier: 4.041A pdb=" N ASP H 83 " --> pdb=" O SER H 79 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ILE H 84 " --> pdb=" O HIS H 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 79 through 84' Processing helix chain 'H' and resid 85 through 88 Processing helix chain 'H' and resid 194 through 198 Processing helix chain 'H' and resid 215 through 225 removed outlier: 3.657A pdb=" N GLU H 219 " --> pdb=" O LYS H 215 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU H 221 " --> pdb=" O GLN H 217 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU H 223 " --> pdb=" O GLU H 219 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL H 224 " --> pdb=" O LYS H 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 225 through 231 Processing helix chain 'H' and resid 255 through 268 removed outlier: 3.711A pdb=" N VAL H 263 " --> pdb=" O CYS H 259 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA H 264 " --> pdb=" O ALA H 260 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ARG H 266 " --> pdb=" O ALA H 262 " (cutoff:3.500A) Processing helix chain 'H' and resid 276 through 280 removed outlier: 4.403A pdb=" N VAL H 280 " --> pdb=" O GLY H 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 276 through 280' Processing helix chain 'H' and resid 285 through 301 removed outlier: 3.818A pdb=" N ARG H 289 " --> pdb=" O GLY H 285 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG H 292 " --> pdb=" O ALA H 288 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU H 294 " --> pdb=" O MET H 290 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N PHE H 295 " --> pdb=" O VAL H 291 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N MET H 297 " --> pdb=" O GLU H 293 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA H 298 " --> pdb=" O LEU H 294 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ARG H 299 " --> pdb=" O PHE H 295 " (cutoff:3.500A) Processing helix chain 'H' and resid 310 through 314 removed outlier: 3.739A pdb=" N ALA H 313 " --> pdb=" O GLU H 310 " (cutoff:3.500A) Processing helix chain 'H' and resid 326 through 341 removed outlier: 4.248A pdb=" N GLN H 330 " --> pdb=" O ASP H 326 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARG H 331 " --> pdb=" O ASN H 327 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N THR H 332 " --> pdb=" O GLU H 328 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N MET H 333 " --> pdb=" O VAL H 329 " (cutoff:3.500A) Processing helix chain 'H' and resid 381 through 392 removed outlier: 3.902A pdb=" N ASN H 387 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE H 388 " --> pdb=" O GLY H 384 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N PHE H 389 " --> pdb=" O ARG H 385 " (cutoff:3.500A) Processing helix chain 'H' and resid 403 through 411 removed outlier: 4.129A pdb=" N ILE H 407 " --> pdb=" O ARG H 403 " (cutoff:3.500A) Processing helix chain 'H' and resid 415 through 427 removed outlier: 3.712A pdb=" N LEU H 419 " --> pdb=" O THR H 415 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N CYS H 423 " --> pdb=" O LEU H 419 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLY H 427 " --> pdb=" O CYS H 423 " (cutoff:3.500A) Processing helix chain 'H' and resid 428 through 433 removed outlier: 3.872A pdb=" N ARG H 432 " --> pdb=" O MET H 428 " (cutoff:3.500A) Processing helix chain 'H' and resid 439 through 451 Processing helix chain 'I' and resid 76 through 96 removed outlier: 4.058A pdb=" N LYS I 83 " --> pdb=" O SER I 79 " (cutoff:3.500A) Proline residue: I 84 - end of helix Processing helix chain 'I' and resid 97 through 99 No H-bonds generated for 'chain 'I' and resid 97 through 99' Processing helix chain 'I' and resid 187 through 198 removed outlier: 3.574A pdb=" N GLN I 192 " --> pdb=" O GLU I 188 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N GLU I 193 " --> pdb=" O SER I 189 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE I 194 " --> pdb=" O GLN I 190 " (cutoff:3.500A) Processing helix chain 'I' and resid 198 through 204 Processing helix chain 'I' and resid 205 through 211 removed outlier: 3.514A pdb=" N GLU I 209 " --> pdb=" O PRO I 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET I 211 " --> pdb=" O LEU I 207 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 241 removed outlier: 3.937A pdb=" N ALA I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL I 236 " --> pdb=" O LEU I 232 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASN I 238 " --> pdb=" O LYS I 234 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLN I 239 " --> pdb=" O ALA I 235 " (cutoff:3.500A) Processing helix chain 'I' and resid 248 through 253 removed outlier: 4.027A pdb=" N LEU I 252 " --> pdb=" O VAL I 248 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 248 through 253' Processing helix chain 'I' and resid 259 through 274 removed outlier: 3.802A pdb=" N CYS I 264 " --> pdb=" O GLY I 260 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN I 266 " --> pdb=" O ARG I 262 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE I 267 " --> pdb=" O LEU I 263 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE I 268 " --> pdb=" O CYS I 264 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL I 270 " --> pdb=" O GLN I 266 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASN I 274 " --> pdb=" O VAL I 270 " (cutoff:3.500A) Processing helix chain 'I' and resid 297 through 315 removed outlier: 4.200A pdb=" N ILE I 302 " --> pdb=" O GLY I 298 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLN I 303 " --> pdb=" O GLU I 299 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU I 307 " --> pdb=" O GLN I 303 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU I 308 " --> pdb=" O ARG I 304 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU I 310 " --> pdb=" O MET I 306 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU I 313 " --> pdb=" O LEU I 309 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 340 removed outlier: 3.736A pdb=" N ARG I 340 " --> pdb=" O PRO I 336 " (cutoff:3.500A) Processing helix chain 'I' and resid 357 through 366 removed outlier: 3.779A pdb=" N ILE I 361 " --> pdb=" O THR I 357 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE I 364 " --> pdb=" O LYS I 360 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS I 365 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 384 removed outlier: 3.823A pdb=" N LEU I 380 " --> pdb=" O ASN I 376 " (cutoff:3.500A) Processing helix chain 'I' and resid 388 through 406 removed outlier: 3.835A pdb=" N ILE I 392 " --> pdb=" O SER I 388 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLN I 393 " --> pdb=" O GLY I 389 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N CYS I 396 " --> pdb=" O ILE I 392 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ALA I 403 " --> pdb=" O ALA I 399 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU I 406 " --> pdb=" O LEU I 402 " (cutoff:3.500A) Processing helix chain 'I' and resid 412 through 425 removed outlier: 3.723A pdb=" N PHE I 416 " --> pdb=" O THR I 412 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N MET I 424 " --> pdb=" O LYS I 420 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LYS I 425 " --> pdb=" O GLU I 421 " (cutoff:3.500A) Processing helix chain 'J' and resid 25 through 30 Processing helix chain 'J' and resid 30 through 67 removed outlier: 3.811A pdb=" N ILE J 34 " --> pdb=" O THR J 30 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG J 35 " --> pdb=" O GLU J 31 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG J 43 " --> pdb=" O GLU J 39 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA J 46 " --> pdb=" O ARG J 42 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN J 47 " --> pdb=" O ARG J 43 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ARG J 63 " --> pdb=" O LYS J 59 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LEU J 64 " --> pdb=" O ASP J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 107 removed outlier: 3.679A pdb=" N ASP J 106 " --> pdb=" O ASN J 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 164 removed outlier: 3.681A pdb=" N GLU J 159 " --> pdb=" O LYS J 155 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU J 162 " --> pdb=" O LYS J 158 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 170 removed outlier: 3.628A pdb=" N VAL J 168 " --> pdb=" O ILE J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 178 removed outlier: 3.858A pdb=" N GLU J 175 " --> pdb=" O PRO J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 206 removed outlier: 3.641A pdb=" N ALA J 199 " --> pdb=" O LYS J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 227 through 238 removed outlier: 4.128A pdb=" N ARG J 231 " --> pdb=" O SER J 227 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N LEU J 233 " --> pdb=" O MET J 229 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N PHE J 234 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG J 238 " --> pdb=" O PHE J 234 " (cutoff:3.500A) Processing helix chain 'J' and resid 263 through 275 removed outlier: 3.783A pdb=" N GLN J 269 " --> pdb=" O ASP J 265 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG J 270 " --> pdb=" O SER J 266 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU J 275 " --> pdb=" O THR J 271 " (cutoff:3.500A) Processing helix chain 'J' and resid 275 through 282 removed outlier: 3.648A pdb=" N LEU J 279 " --> pdb=" O LEU J 275 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASP J 280 " --> pdb=" O LEU J 276 " (cutoff:3.500A) Processing helix chain 'J' and resid 296 through 300 removed outlier: 3.750A pdb=" N ILE J 299 " --> pdb=" O ARG J 296 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU J 300 " --> pdb=" O LEU J 297 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 296 through 300' Processing helix chain 'J' and resid 320 through 333 removed outlier: 4.078A pdb=" N GLU J 326 " --> pdb=" O ALA J 322 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE J 327 " --> pdb=" O ALA J 323 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE J 330 " --> pdb=" O GLU J 326 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N HIS J 331 " --> pdb=" O ILE J 327 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ARG J 333 " --> pdb=" O ARG J 329 " (cutoff:3.500A) Processing helix chain 'J' and resid 342 through 350 removed outlier: 3.647A pdb=" N MET J 350 " --> pdb=" O VAL J 346 " (cutoff:3.500A) Processing helix chain 'J' and resid 354 through 372 removed outlier: 4.082A pdb=" N LYS J 359 " --> pdb=" O GLY J 355 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLY J 360 " --> pdb=" O ALA J 356 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL J 361 " --> pdb=" O ASP J 357 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY J 366 " --> pdb=" O CYS J 362 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR J 368 " --> pdb=" O GLU J 364 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ALA J 369 " --> pdb=" O ALA J 365 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU J 372 " --> pdb=" O TYR J 368 " (cutoff:3.500A) Processing helix chain 'J' and resid 378 through 395 removed outlier: 3.664A pdb=" N PHE J 382 " --> pdb=" O THR J 378 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU J 383 " --> pdb=" O GLN J 379 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU J 384 " --> pdb=" O GLU J 380 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASN J 391 " --> pdb=" O GLY J 387 " (cutoff:3.500A) Processing helix chain 'K' and resid 49 through 88 removed outlier: 4.255A pdb=" N LYS K 56 " --> pdb=" O LYS K 52 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU K 57 " --> pdb=" O LYS K 53 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLU K 59 " --> pdb=" O GLU K 55 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ARG K 73 " --> pdb=" O LYS K 69 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N HIS K 74 " --> pdb=" O ASP K 70 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG K 77 " --> pdb=" O ARG K 73 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU K 78 " --> pdb=" O HIS K 74 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LYS K 87 " --> pdb=" O GLN K 83 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG K 88 " --> pdb=" O GLU K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 127 through 131 Processing helix chain 'K' and resid 170 through 174 removed outlier: 3.511A pdb=" N ASP K 173 " --> pdb=" O THR K 170 " (cutoff:3.500A) removed outlier: 3.576A 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 186 removed outlier: 4.230A pdb=" N GLU K 183 " --> pdb=" O MET K 179 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU K 186 " --> pdb=" O GLN K 182 " (cutoff:3.500A) Processing helix chain 'K' and resid 188 through 194 Processing helix chain 'K' and resid 195 through 202 removed outlier: 4.011A pdb=" N GLU K 199 " --> pdb=" O ALA K 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 221 through 231 removed outlier: 3.843A pdb=" N ALA K 227 " --> pdb=" O VAL K 223 " (cutoff:3.500A) Processing helix chain 'K' and resid 238 through 242 removed outlier: 3.680A pdb=" N PHE K 242 " --> pdb=" O GLY K 239 " (cutoff:3.500A) Processing helix chain 'K' and resid 248 through 264 removed outlier: 3.861A pdb=" N ARG K 252 " --> pdb=" O GLY K 248 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASP K 256 " --> pdb=" O ARG K 252 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N PHE K 258 " --> pdb=" O VAL K 254 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ALA K 261 " --> pdb=" O VAL K 257 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ARG K 262 " --> pdb=" O PHE K 258 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ASN K 264 " --> pdb=" O LEU K 260 " (cutoff:3.500A) Processing helix chain 'K' and resid 274 through 277 Processing helix chain 'K' and resid 282 through 287 removed outlier: 3.823A pdb=" N GLY K 287 " --> pdb=" O ASP K 283 " (cutoff:3.500A) Processing helix chain 'K' and resid 293 through 306 removed outlier: 3.564A pdb=" N GLU K 298 " --> pdb=" O ARG K 294 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N MET K 303 " --> pdb=" O LEU K 299 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASP K 304 " --> pdb=" O LEU K 300 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY K 305 " --> pdb=" O THR K 301 " (cutoff:3.500A) Processing helix chain 'K' and resid 346 through 348 No H-bonds generated for 'chain 'K' and resid 346 through 348' Processing helix chain 'K' and resid 349 through 357 removed outlier: 3.868A pdb=" N THR K 355 " --> pdb=" O LEU K 351 " (cutoff:3.500A) Processing helix chain 'K' and resid 367 through 375 removed outlier: 3.770A pdb=" N LEU K 371 " --> pdb=" O ASP K 367 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N ILE K 373 " --> pdb=" O ASP K 369 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ARG K 374 " --> pdb=" O SER K 370 " (cutoff:3.500A) Processing helix chain 'K' and resid 379 through 397 removed outlier: 3.524A pdb=" N ALA K 385 " --> pdb=" O ALA K 381 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLY K 391 " --> pdb=" O MET K 387 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA K 394 " --> pdb=" O ALA K 390 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG K 396 " --> pdb=" O LEU K 392 " (cutoff:3.500A) Processing helix chain 'K' and resid 404 through 415 removed outlier: 3.811A pdb=" N GLU K 408 " --> pdb=" O GLN K 404 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLU K 409 " --> pdb=" O SER K 405 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA K 410 " --> pdb=" O ASP K 406 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA K 412 " --> pdb=" O GLU K 408 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N THR K 413 " --> pdb=" O GLU K 409 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLN K 414 " --> pdb=" O ALA K 410 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL K 415 " --> pdb=" O TYR K 411 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 100 removed outlier: 3.503A pdb=" N GLN L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS L 86 " --> pdb=" O ARG L 82 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU L 87 " --> pdb=" O ASP L 83 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP L 89 " --> pdb=" O GLU L 85 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE L 95 " --> pdb=" O THR L 91 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N SER L 100 " --> pdb=" O LYS L 96 " (cutoff:3.500A) Processing helix chain 'L' and resid 166 through 171 Processing helix chain 'L' and resid 186 through 197 removed outlier: 3.976A pdb=" N GLU L 192 " --> pdb=" O GLU L 188 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU L 195 " --> pdb=" O ARG L 191 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N VAL L 196 " --> pdb=" O GLU L 192 " (cutoff:3.500A) Processing helix chain 'L' and resid 204 through 211 removed outlier: 3.673A pdb=" N VAL L 210 " --> pdb=" O ILE L 206 " (cutoff:3.500A) Processing helix chain 'L' and resid 229 through 240 removed outlier: 4.021A pdb=" N LYS L 233 " --> pdb=" O THR L 229 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR L 238 " --> pdb=" O ALA L 234 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY L 240 " --> pdb=" O ALA L 236 " (cutoff:3.500A) Processing helix chain 'L' and resid 257 through 273 removed outlier: 4.366A pdb=" N ILE L 263 " --> pdb=" O SER L 259 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG L 264 " --> pdb=" O ALA L 260 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N MET L 266 " --> pdb=" O ILE L 262 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE L 267 " --> pdb=" O ILE L 263 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LYS L 271 " --> pdb=" O PHE L 267 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N GLU L 272 " --> pdb=" O ALA L 268 " (cutoff:3.500A) Processing helix chain 'L' and resid 294 through 297 removed outlier: 4.243A 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 313 removed outlier: 3.596A pdb=" N GLN L 302 " --> pdb=" O ASP L 298 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG L 303 " --> pdb=" O ARG L 299 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N THR L 304 " --> pdb=" O GLU L 300 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N MET L 312 " --> pdb=" O LEU L 308 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASP L 313 " --> pdb=" O LEU L 309 " (cutoff:3.500A) Processing helix chain 'L' and resid 329 through 333 removed outlier: 3.745A pdb=" N THR L 332 " --> pdb=" O ARG L 329 " (cutoff:3.500A) Processing helix chain 'L' and resid 334 through 339 Processing helix chain 'L' and resid 353 through 368 removed outlier: 3.816A pdb=" N LEU L 358 " --> pdb=" O GLU L 354 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N GLU L 359 " --> pdb=" O ALA L 355 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE L 360 " --> pdb=" O GLY L 356 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LYS L 362 " --> pdb=" O LEU L 358 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE L 363 " --> pdb=" O GLU L 359 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N LYS L 367 " --> pdb=" O ILE L 363 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N VAL L 368 " --> pdb=" O HIS L 364 " (cutoff:3.500A) Processing helix chain 'L' and resid 377 through 383 removed outlier: 3.919A pdb=" N LYS L 381 " --> pdb=" O GLU L 377 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER L 383 " --> pdb=" O ALA L 379 " (cutoff:3.500A) Processing helix chain 'L' and resid 391 through 405 removed outlier: 3.626A pdb=" N ALA L 395 " --> pdb=" O ILE L 391 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLY L 399 " --> pdb=" O ALA L 395 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N PHE L 400 " --> pdb=" O THR L 396 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N PHE L 401 " --> pdb=" O GLU L 397 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ALA L 402 " --> pdb=" O ALA L 398 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE L 403 " --> pdb=" O GLY L 399 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG L 404 " --> pdb=" O PHE L 400 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASP L 405 " --> pdb=" O PHE L 401 " (cutoff:3.500A) Processing helix chain 'L' and resid 411 through 423 removed outlier: 3.945A pdb=" N ALA L 423 " --> pdb=" O VAL L 419 " (cutoff:3.500A) Processing helix chain 'M' and resid 43 through 46 Processing helix chain 'M' and resid 47 through 73 Processing helix chain 'M' and resid 179 through 183 removed outlier: 3.708A pdb=" N ASP M 182 " --> pdb=" O THR M 179 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 198 removed outlier: 3.951A pdb=" N GLU M 192 " --> pdb=" O LYS M 188 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE M 197 " --> pdb=" O LEU M 193 " (cutoff:3.500A) Processing helix chain 'M' and resid 198 through 203 Processing helix chain 'M' and resid 203 through 211 removed outlier: 3.519A pdb=" N ASP M 209 " --> pdb=" O ASP M 205 " (cutoff:3.500A) Processing helix chain 'M' and resid 227 through 240 removed outlier: 3.533A pdb=" N ALA M 236 " --> pdb=" O ALA M 232 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA M 237 " --> pdb=" O ARG M 233 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLN M 238 " --> pdb=" O ALA M 234 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N THR M 239 " --> pdb=" O CYS M 235 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN M 240 " --> pdb=" O ALA M 236 " (cutoff:3.500A) Processing helix chain 'M' and resid 249 through 252 Processing helix chain 'M' and resid 257 through 267 removed outlier: 3.726A pdb=" N VAL M 263 " --> pdb=" O GLY M 259 " (cutoff:3.500A) Processing helix chain 'M' and resid 268 through 273 removed outlier: 3.878A pdb=" N GLU M 272 " --> pdb=" O ALA M 268 " (cutoff:3.500A) Processing helix chain 'M' and resid 283 through 286 removed outlier: 3.541A pdb=" N ILE M 286 " --> pdb=" O LEU M 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 283 through 286' Processing helix chain 'M' and resid 293 through 297 removed outlier: 3.889A pdb=" N SER M 296 " --> pdb=" O SER M 293 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLY M 297 " --> pdb=" O GLU M 294 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 293 through 297' Processing helix chain 'M' and resid 301 through 313 removed outlier: 3.600A pdb=" N MET M 305 " --> pdb=" O VAL M 301 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU M 308 " --> pdb=" O THR M 304 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU M 312 " --> pdb=" O LEU M 308 " (cutoff:3.500A) Processing helix chain 'M' and resid 334 through 338 removed outlier: 4.146A pdb=" N LEU M 338 " --> pdb=" O PRO M 335 " (cutoff:3.500A) Processing helix chain 'M' and resid 353 through 365 removed outlier: 3.625A pdb=" N GLN M 359 " --> pdb=" O ASP M 355 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER M 365 " --> pdb=" O LEU M 361 " (cutoff:3.500A) Processing helix chain 'M' and resid 375 through 383 removed outlier: 3.589A pdb=" N LEU M 379 " --> pdb=" O ASN M 375 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG M 381 " --> pdb=" O GLN M 377 " (cutoff:3.500A) Processing helix chain 'M' and resid 387 through 405 removed outlier: 3.805A pdb=" N VAL M 394 " --> pdb=" O GLN M 390 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N THR M 395 " --> pdb=" O LEU M 391 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA M 402 " --> pdb=" O ALA M 398 " (cutoff:3.500A) Processing helix chain 'M' and resid 411 through 420 removed outlier: 4.021A pdb=" N PHE M 415 " --> pdb=" O LYS M 411 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL M 416 " --> pdb=" O HIS M 412 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 12 removed outlier: 4.174A pdb=" N ALA N 11 " --> pdb=" O ALA N 7 " (cutoff:3.500A) Processing helix chain 'N' and resid 13 through 15 No H-bonds generated for 'chain 'N' and resid 13 through 15' Processing helix chain 'N' and resid 17 through 32 removed outlier: 4.033A pdb=" N TYR N 23 " --> pdb=" O SER N 19 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER N 27 " --> pdb=" O TYR N 23 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASN N 30 " --> pdb=" O GLU N 26 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N VAL N 31 " --> pdb=" O SER N 27 " (cutoff:3.500A) Processing helix chain 'N' and resid 36 through 49 removed outlier: 4.077A pdb=" N ASN N 41 " --> pdb=" O SER N 37 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU N 42 " --> pdb=" O GLU N 38 " (cutoff:3.500A) Proline residue: N 44 - end of helix removed outlier: 3.588A pdb=" N LEU N 49 " --> pdb=" O ASP N 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 57 through 73 removed outlier: 3.908A pdb=" N LYS N 67 " --> pdb=" O LEU N 63 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL N 68 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N TYR N 70 " --> pdb=" O SER N 66 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN N 71 " --> pdb=" O LYS N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 74 through 86 removed outlier: 3.726A pdb=" N ALA N 78 " --> pdb=" O GLU N 74 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL N 79 " --> pdb=" O TYR N 75 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS N 80 " --> pdb=" O GLU N 76 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR N 81 " --> pdb=" O SER N 77 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA N 85 " --> pdb=" O TYR N 81 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LYS N 86 " --> pdb=" O ALA N 82 " (cutoff:3.500A) Processing helix chain 'N' and resid 95 through 120 removed outlier: 4.383A pdb=" N LYS N 115 " --> pdb=" O GLN N 111 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN N 116 " --> pdb=" O GLU N 112 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR N 117 " --> pdb=" O ALA N 113 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N THR N 118 " --> pdb=" O SER N 114 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N LYS N 119 " --> pdb=" O LYS N 115 " (cutoff:3.500A) Processing helix chain 'N' and resid 122 through 126 Processing helix chain 'N' and resid 130 through 147 removed outlier: 3.535A pdb=" N THR N 134 " --> pdb=" O ASP N 130 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ILE N 136 " --> pdb=" O LYS N 132 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG N 139 " --> pdb=" O SER N 135 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 161 removed outlier: 4.051A pdb=" N ALA N 153 " --> pdb=" O GLU N 149 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 173 removed outlier: 4.273A pdb=" N ILE N 166 " --> pdb=" O ARG N 162 " (cutoff:3.500A) Processing helix chain 'N' and resid 180 through 196 removed outlier: 3.569A pdb=" N ILE N 186 " --> pdb=" O ASN N 182 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE N 194 " --> pdb=" O LEU N 190 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N THR N 195 " --> pdb=" O THR N 191 " (cutoff:3.500A) Processing helix chain 'N' and resid 199 through 215 removed outlier: 3.714A pdb=" N ARG N 203 " --> pdb=" O ASN N 199 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASP N 212 " --> pdb=" O ARG N 208 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N PHE N 213 " --> pdb=" O LYS N 209 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU N 214 " --> pdb=" O SER N 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 233 removed outlier: 3.877A pdb=" N LEU N 225 " --> pdb=" O ASP N 221 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL N 228 " --> pdb=" O THR N 224 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL N 229 " --> pdb=" O LEU N 225 " (cutoff:3.500A) Processing helix chain 'N' and resid 234 through 248 removed outlier: 3.839A pdb=" N LEU N 241 " --> pdb=" O LEU N 237 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N PHE N 242 " --> pdb=" O ALA N 238 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU N 247 " --> pdb=" O LYS N 243 " (cutoff:3.500A) Processing helix chain 'N' and resid 254 through 263 removed outlier: 4.289A pdb=" N SER N 263 " --> pdb=" O PHE N 259 " (cutoff:3.500A) Processing helix chain 'N' and resid 266 through 280 removed outlier: 3.739A pdb=" N GLU N 271 " --> pdb=" O GLN N 267 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE N 272 " --> pdb=" O GLN N 268 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N LEU N 277 " --> pdb=" O LEU N 273 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA N 279 " --> pdb=" O THR N 275 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLN N 280 " --> pdb=" O GLU N 276 " (cutoff:3.500A) Processing helix chain 'N' and resid 283 through 292 removed outlier: 4.579A pdb=" N ASN N 288 " --> pdb=" O PRO N 284 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ILE N 289 " --> pdb=" O ALA N 285 " (cutoff:3.500A) Processing helix chain 'N' and resid 292 through 306 removed outlier: 3.573A pdb=" N ASP N 297 " --> pdb=" O LEU N 293 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N TYR N 299 " --> pdb=" O THR N 295 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N THR N 301 " --> pdb=" O ASP N 297 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU N 303 " --> pdb=" O TYR N 299 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU N 304 " --> pdb=" O ASN N 300 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ASN N 305 " --> pdb=" O THR N 301 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ASN N 306 " --> pdb=" O PHE N 302 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 319 removed outlier: 3.716A pdb=" N LYS N 316 " --> pdb=" O GLY N 312 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N SER N 317 " --> pdb=" O LEU N 313 " (cutoff:3.500A) Processing helix chain 'N' and resid 324 through 340 removed outlier: 3.738A pdb=" N PHE N 328 " --> pdb=" O LYS N 324 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N HIS N 329 " --> pdb=" O PHE N 325 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N MET N 339 " --> pdb=" O ALA N 335 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N HIS N 340 " --> pdb=" O ASN N 336 " (cutoff:3.500A) Processing helix chain 'N' and resid 353 through 357 Processing helix chain 'N' and resid 362 through 375 removed outlier: 4.293A pdb=" N THR N 366 " --> pdb=" O TRP N 362 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU N 371 " --> pdb=" O ALA N 367 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLY N 372 " --> pdb=" O THR N 368 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N VAL N 373 " --> pdb=" O ALA N 369 " (cutoff:3.500A) Processing helix chain 'N' and resid 381 through 387 removed outlier: 3.937A pdb=" N MET N 386 " --> pdb=" O GLY N 382 " (cutoff:3.500A) Processing helix chain 'N' and resid 388 through 390 No H-bonds generated for 'chain 'N' and resid 388 through 390' Processing helix chain 'N' and resid 397 through 413 removed outlier: 3.777A pdb=" N GLY N 402 " --> pdb=" O ARG N 398 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLY N 403 " --> pdb=" O PHE N 399 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N SER N 404 " --> pdb=" O ILE N 400 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU N 405 " --> pdb=" O LYS N 401 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY N 409 " --> pdb=" O LEU N 405 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU N 410 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE N 411 " --> pdb=" O GLY N 407 " (cutoff:3.500A) Processing helix chain 'N' and resid 416 through 432 removed outlier: 3.953A pdb=" N ASP N 421 " --> pdb=" O ARG N 417 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N TYR N 422 " --> pdb=" O ASP N 418 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASN N 425 " --> pdb=" O ASP N 421 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ILE N 426 " --> pdb=" O TYR N 422 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLY N 432 " --> pdb=" O VAL N 428 " (cutoff:3.500A) Processing helix chain 'N' and resid 436 through 454 removed outlier: 3.918A pdb=" N ASP N 440 " --> pdb=" O ASP N 436 " (cutoff:3.500A) Processing helix chain 'N' and resid 459 through 472 removed outlier: 3.649A pdb=" N GLU N 468 " --> pdb=" O GLU N 464 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N VAL N 469 " --> pdb=" O ALA N 465 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN N 472 " --> pdb=" O GLU N 468 " (cutoff:3.500A) Processing helix chain 'N' and resid 477 through 489 removed outlier: 3.615A pdb=" N ALA N 481 " --> pdb=" O SER N 477 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA N 482 " --> pdb=" O GLY N 478 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N CYS N 488 " --> pdb=" O GLY N 484 " (cutoff:3.500A) Processing helix chain 'N' and resid 494 through 508 removed outlier: 3.664A pdb=" N ILE N 498 " --> pdb=" O LYS N 494 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N HIS N 499 " --> pdb=" O PRO N 495 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER N 505 " --> pdb=" O MET N 501 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLN N 506 " --> pdb=" O PHE N 502 " (cutoff:3.500A) Processing helix chain 'N' and resid 512 through 525 removed outlier: 3.683A 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: 3.724A pdb=" N LYS N 538 " --> pdb=" O ASP N 534 " (cutoff:3.500A) Processing helix chain 'N' and resid 544 through 559 removed outlier: 3.839A pdb=" N ALA N 552 " --> pdb=" O ARG N 548 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N PHE N 553 " --> pdb=" O TYR N 549 " (cutoff:3.500A) Processing helix chain 'N' and resid 564 through 578 removed outlier: 3.714A pdb=" N VAL N 576 " --> pdb=" O LEU N 572 " (cutoff:3.500A) Processing helix chain 'N' and resid 580 through 595 removed outlier: 4.048A pdb=" N GLY N 592 " --> pdb=" O VAL N 588 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N PHE N 593 " --> pdb=" O ILE N 589 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL N 594 " --> pdb=" O ALA N 590 " (cutoff:3.500A) Processing helix chain 'N' and resid 601 through 610 removed outlier: 3.614A pdb=" N LEU N 608 " --> pdb=" O ARG N 604 " (cutoff:3.500A) Processing helix chain 'N' and resid 614 through 629 removed outlier: 3.703A pdb=" N PHE N 623 " --> pdb=" O CYS N 619 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY N 626 " --> pdb=" O ALA N 622 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ALA N 628 " --> pdb=" O ALA N 624 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N CYS N 629 " --> pdb=" O LEU N 625 " (cutoff:3.500A) Processing helix chain 'N' and resid 634 through 636 No H-bonds generated for 'chain 'N' and resid 634 through 636' Processing helix chain 'N' and resid 637 through 646 Proline residue: N 643 - end of helix removed outlier: 3.679A pdb=" N LYS N 646 " --> pdb=" O ASP N 642 " (cutoff:3.500A) Processing helix chain 'N' and resid 649 through 664 removed outlier: 3.628A pdb=" N ARG N 653 " --> pdb=" O VAL N 649 " (cutoff:3.500A) Processing helix chain 'N' and resid 674 through 688 removed outlier: 3.637A pdb=" N ILE N 678 " --> pdb=" O GLN N 674 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS N 680 " --> pdb=" O ALA N 676 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N PHE N 682 " --> pdb=" O ILE N 678 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LEU N 683 " --> pdb=" O ASN N 679 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE N 686 " --> pdb=" O PHE N 682 " (cutoff:3.500A) Processing helix chain 'N' and resid 692 through 707 removed outlier: 3.508A pdb=" N ALA N 699 " --> pdb=" O ALA N 695 " (cutoff:3.500A) Processing helix chain 'N' and resid 707 through 712 Processing helix chain 'N' and resid 726 through 736 removed outlier: 3.897A pdb=" N VAL N 730 " --> pdb=" O ASP N 726 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL N 731 " --> pdb=" O THR N 727 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLY N 732 " --> pdb=" O LYS N 728 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET N 735 " --> pdb=" O VAL N 731 " (cutoff:3.500A) Processing helix chain 'N' and resid 744 through 751 removed outlier: 3.844A pdb=" N HIS N 747 " --> pdb=" O PRO N 744 " (cutoff:3.500A) Processing helix chain 'N' and resid 877 through 882 removed outlier: 4.198A pdb=" N ARG N 880 " --> pdb=" O GLN N 877 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 6 Processing helix chain 'O' and resid 6 through 15 removed outlier: 4.093A pdb=" N ARG O 15 " --> pdb=" O LEU O 11 " (cutoff:3.500A) Processing helix chain 'O' and resid 24 through 34 removed outlier: 3.865A pdb=" N GLN O 28 " --> pdb=" O PRO O 24 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE O 32 " --> pdb=" O GLN O 28 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N TYR O 33 " --> pdb=" O PHE O 29 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU O 34 " --> pdb=" O GLU O 30 " (cutoff:3.500A) Processing helix chain 'O' and resid 35 through 37 No H-bonds generated for 'chain 'O' and resid 35 through 37' Processing helix chain 'O' and resid 43 through 47 removed outlier: 4.272A pdb=" N THR O 46 " --> pdb=" O GLU O 43 " (cutoff:3.500A) Processing helix chain 'O' and resid 61 through 64 removed outlier: 3.709A pdb=" N ASN O 64 " --> pdb=" O LEU O 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 61 through 64' Processing helix chain 'O' and resid 65 through 70 removed outlier: 3.970A pdb=" N TYR O 70 " --> pdb=" O VAL O 66 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 80 Processing helix chain 'O' and resid 81 through 90 removed outlier: 4.403A pdb=" N LYS O 87 " --> pdb=" O ALA O 84 " (cutoff:3.500A) Processing helix chain 'O' and resid 103 through 108 removed outlier: 3.685A pdb=" N GLU O 108 " --> pdb=" O ALA O 104 " (cutoff:3.500A) Processing helix chain 'O' and resid 126 through 135 removed outlier: 5.335A pdb=" N GLU O 132 " --> pdb=" O LEU O 128 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ALA O 134 " --> pdb=" O ASP O 130 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ARG O 135 " --> pdb=" O SER O 131 " (cutoff:3.500A) Processing helix chain 'O' and resid 143 through 160 removed outlier: 4.329A pdb=" N ASP O 148 " --> pdb=" O VAL O 144 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N LEU O 149 " --> pdb=" O LYS O 145 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ASP O 151 " --> pdb=" O ARG O 147 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ASP O 152 " --> pdb=" O ASP O 148 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU O 153 " --> pdb=" O LEU O 149 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 158 " --> pdb=" O GLU O 154 " (cutoff:3.500A) Processing helix chain 'O' and resid 165 through 181 removed outlier: 3.610A pdb=" N THR O 174 " --> pdb=" O SER O 170 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASN O 175 " --> pdb=" O PHE O 171 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N PHE O 179 " --> pdb=" O ASN O 175 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N PHE O 181 " --> pdb=" O GLN O 177 " (cutoff:3.500A) Processing helix chain 'O' and resid 184 through 196 removed outlier: 4.142A pdb=" N PHE O 188 " --> pdb=" O ASP O 184 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU O 196 " --> pdb=" O SER O 192 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 223 removed outlier: 3.659A pdb=" N GLN O 211 " --> pdb=" O LEU O 207 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LEU O 223 " --> pdb=" O ILE O 219 " (cutoff:3.500A) Processing helix chain 'O' and resid 231 through 236 removed outlier: 4.247A pdb=" N HIS O 235 " --> pdb=" O GLY O 231 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N HIS O 236 " --> pdb=" O GLU O 232 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 231 through 236' Processing helix chain 'O' and resid 238 through 242 removed outlier: 3.689A pdb=" N ILE O 242 " --> pdb=" O MET O 239 " (cutoff:3.500A) Processing helix chain 'O' and resid 249 through 261 removed outlier: 3.688A pdb=" N LEU O 255 " --> pdb=" O LEU O 251 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ASN O 256 " --> pdb=" O PHE O 252 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU O 258 " --> pdb=" O LEU O 254 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N THR O 259 " --> pdb=" O LEU O 255 " (cutoff:3.500A) Processing helix chain 'O' and resid 262 through 269 removed outlier: 4.423A pdb=" N PHE O 266 " --> pdb=" O ASP O 262 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU O 269 " --> pdb=" O LYS O 265 " (cutoff:3.500A) Processing helix chain 'O' and resid 271 through 276 removed outlier: 3.580A pdb=" N SER O 275 " --> pdb=" O LYS O 271 " (cutoff:3.500A) Processing helix chain 'O' and resid 277 through 294 removed outlier: 4.418A pdb=" N ALA O 281 " --> pdb=" O ILE O 277 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N CYS O 292 " --> pdb=" O ARG O 288 " (cutoff:3.500A) Processing helix chain 'O' and resid 309 through 318 Processing helix chain 'O' and resid 320 through 334 removed outlier: 3.731A pdb=" N GLU O 325 " --> pdb=" O LYS O 321 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N HIS O 326 " --> pdb=" O ASP O 322 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N MET O 329 " --> pdb=" O GLU O 325 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG O 330 " --> pdb=" O HIS O 326 " (cutoff:3.500A) Processing helix chain 'O' and resid 362 through 375 removed outlier: 3.647A pdb=" N LYS O 367 " --> pdb=" O ILE O 363 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU O 370 " --> pdb=" O MET O 366 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU O 372 " --> pdb=" O ASP O 368 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TRP O 373 " --> pdb=" O ARG O 369 " (cutoff:3.500A) Processing helix chain 'O' and resid 375 through 387 removed outlier: 4.623A pdb=" N LYS O 379 " --> pdb=" O ASP O 375 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LEU O 380 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG O 387 " --> pdb=" O LYS O 383 " (cutoff:3.500A) Processing helix chain 'P' and resid 12 through 21 removed outlier: 3.645A pdb=" N LEU P 17 " --> pdb=" O TYR P 13 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYS P 18 " --> pdb=" O SER P 14 " (cutoff:3.500A) Processing helix chain 'P' and resid 29 through 33 removed outlier: 3.570A pdb=" N CYS P 32 " --> pdb=" O GLN P 29 " (cutoff:3.500A) Processing helix chain 'P' and resid 35 through 42 Processing helix chain 'P' and resid 57 through 67 removed outlier: 3.654A pdb=" N LYS P 61 " --> pdb=" O GLU P 57 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL P 63 " --> pdb=" O LEU P 59 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP P 64 " --> pdb=" O ALA P 60 " (cutoff:3.500A) Processing helix chain 'P' and resid 71 through 85 removed outlier: 4.071A pdb=" N LEU P 75 " --> pdb=" O LYS P 71 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU P 77 " --> pdb=" O ASP P 73 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER P 83 " --> pdb=" O LEU P 79 " (cutoff:3.500A) Processing helix chain 'P' and resid 89 through 108 removed outlier: 4.080A pdb=" N ILE P 93 " --> pdb=" O LEU P 89 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS P 99 " --> pdb=" O TYR P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 111 through 122 removed outlier: 4.038A pdb=" N ILE P 116 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ILE P 119 " --> pdb=" O ARG P 115 " (cutoff:3.500A) Processing helix chain 'P' and resid 122 through 127 Processing helix chain 'P' and resid 133 through 151 removed outlier: 3.601A pdb=" N ALA P 137 " --> pdb=" O GLU P 133 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP P 142 " --> pdb=" O ARG P 138 " (cutoff:3.500A) Processing helix chain 'P' and resid 153 through 162 removed outlier: 3.683A pdb=" N LEU P 160 " --> pdb=" O ALA P 156 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 168 removed outlier: 3.694A pdb=" N TYR P 168 " --> pdb=" O GLN P 164 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 191 removed outlier: 3.647A pdb=" N ILE P 177 " --> pdb=" O MET P 173 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN P 178 " --> pdb=" O SER P 174 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU P 185 " --> pdb=" O LEU P 181 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER P 187 " --> pdb=" O GLN P 183 " (cutoff:3.500A) Processing helix chain 'P' and resid 192 through 201 removed outlier: 4.144A pdb=" N ALA P 196 " --> pdb=" O ASP P 192 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU P 199 " --> pdb=" O GLN P 195 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG P 201 " --> pdb=" O THR P 197 " (cutoff:3.500A) Processing helix chain 'P' and resid 202 through 210 removed outlier: 3.950A pdb=" N LYS P 206 " --> pdb=" O LYS P 202 " (cutoff:3.500A) Processing helix chain 'P' and resid 213 through 227 removed outlier: 3.507A pdb=" N LYS P 217 " --> pdb=" O TYR P 213 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU P 218 " --> pdb=" O GLU P 214 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU P 219 " --> pdb=" O SER P 215 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N TYR P 220 " --> pdb=" O LEU P 216 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N TYR P 221 " --> pdb=" O LYS P 217 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASN P 222 " --> pdb=" O LEU P 218 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL P 225 " --> pdb=" O TYR P 221 " (cutoff:3.500A) Processing helix chain 'P' and resid 227 through 232 removed outlier: 3.842A pdb=" N LYS P 231 " --> pdb=" O ILE P 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 233 through 241 removed outlier: 4.115A pdb=" N VAL P 237 " --> pdb=" O GLU P 233 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA P 238 " --> pdb=" O TYR P 234 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN P 239 " --> pdb=" O LEU P 235 " (cutoff:3.500A) Processing helix chain 'P' and resid 241 through 249 removed outlier: 3.936A pdb=" N GLN P 246 " --> pdb=" O GLN P 242 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA P 249 " --> pdb=" O TYR P 245 " (cutoff:3.500A) Processing helix chain 'P' and resid 253 through 270 removed outlier: 3.523A pdb=" N TRP P 257 " --> pdb=" O ASP P 253 " (cutoff:3.500A) Proline residue: P 259 - end of helix removed outlier: 3.570A pdb=" N TYR P 266 " --> pdb=" O SER P 262 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE P 267 " --> pdb=" O HIS P 263 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU P 268 " --> pdb=" O ILE P 264 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU P 270 " --> pdb=" O TYR P 266 " (cutoff:3.500A) Processing helix chain 'P' and resid 275 through 283 removed outlier: 4.012A pdb=" N ASP P 279 " --> pdb=" O ASN P 275 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE P 281 " --> pdb=" O GLN P 277 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N HIS P 282 " --> pdb=" O ASN P 278 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS P 283 " --> pdb=" O ASP P 279 " (cutoff:3.500A) Processing helix chain 'P' and resid 290 through 306 removed outlier: 3.521A pdb=" N PHE P 303 " --> pdb=" O LEU P 299 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N THR P 304 " --> pdb=" O VAL P 300 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N THR P 305 " --> pdb=" O LYS P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 318 Processing helix chain 'P' and resid 336 through 356 removed outlier: 3.713A pdb=" N LEU P 341 " --> pdb=" O HIS P 337 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N GLN P 342 " --> pdb=" O TRP P 338 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU P 347 " --> pdb=" O LYS P 343 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N VAL P 352 " --> pdb=" O HIS P 348 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N SER P 354 " --> pdb=" O LEU P 350 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLU P 355 " --> pdb=" O ARG P 351 " (cutoff:3.500A) Processing helix chain 'P' and resid 362 through 370 removed outlier: 3.945A pdb=" N GLU P 367 " --> pdb=" O LEU P 363 " (cutoff:3.500A) Processing helix chain 'P' and resid 372 through 386 removed outlier: 3.838A pdb=" N GLU P 377 " --> pdb=" O GLU P 373 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N THR P 378 " --> pdb=" O SER P 374 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR P 379 " --> pdb=" O GLN P 375 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP P 382 " --> pdb=" O THR P 378 " (cutoff:3.500A) Processing helix chain 'P' and resid 405 through 417 removed outlier: 4.283A pdb=" N SER P 408 " --> pdb=" O PRO P 405 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N GLN P 410 " --> pdb=" O ASN P 407 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N LEU P 411 " --> pdb=" O SER P 408 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N GLU P 414 " --> pdb=" O LEU P 411 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N TRP P 415 " --> pdb=" O LEU P 412 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N HIS P 417 " --> pdb=" O GLU P 414 " (cutoff:3.500A) Processing helix chain 'P' and resid 418 through 442 removed outlier: 3.721A pdb=" N LEU P 422 " --> pdb=" O ASN P 418 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU P 424 " --> pdb=" O ASP P 420 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N HIS P 425 " --> pdb=" O GLU P 421 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ILE P 426 " --> pdb=" O LEU P 422 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU P 427 " --> pdb=" O LEU P 423 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N THR P 428 " --> pdb=" O GLU P 424 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N THR P 434 " --> pdb=" O GLY P 430 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS P 435 " --> pdb=" O HIS P 431 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU P 437 " --> pdb=" O ILE P 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 3 through 13 removed outlier: 3.606A pdb=" N LEU Q 8 " --> pdb=" O PRO Q 4 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARG Q 13 " --> pdb=" O GLU Q 9 " (cutoff:3.500A) Processing helix chain 'Q' and resid 13 through 18 Processing helix chain 'Q' and resid 19 through 30 removed outlier: 4.017A pdb=" N ALA Q 23 " --> pdb=" O GLN Q 19 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 68 removed outlier: 3.752A pdb=" N GLU Q 55 " --> pdb=" O ARG Q 51 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR Q 56 " --> pdb=" O ASN Q 52 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU Q 59 " --> pdb=" O GLU Q 55 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL Q 66 " --> pdb=" O GLY Q 62 " (cutoff:3.500A) Processing helix chain 'Q' and resid 70 through 78 removed outlier: 3.522A pdb=" N LEU Q 74 " --> pdb=" O ALA Q 70 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU Q 76 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE Q 77 " --> pdb=" O LYS Q 73 " (cutoff:3.500A) Processing helix chain 'Q' and resid 81 through 86 removed outlier: 3.772A pdb=" N MET Q 86 " --> pdb=" O THR Q 82 " (cutoff:3.500A) Processing helix chain 'Q' and resid 87 through 91 removed outlier: 3.591A pdb=" N SER Q 91 " --> pdb=" O PHE Q 88 " (cutoff:3.500A) Processing helix chain 'Q' and resid 96 through 107 removed outlier: 3.764A pdb=" N PHE Q 104 " --> pdb=" O LEU Q 100 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU Q 105 " --> pdb=" O ILE Q 101 " (cutoff:3.500A) Processing helix chain 'Q' and resid 110 through 120 removed outlier: 3.875A pdb=" N CYS Q 118 " --> pdb=" O GLN Q 114 " (cutoff:3.500A) Processing helix chain 'Q' and resid 129 through 134 removed outlier: 4.100A pdb=" N LEU Q 133 " --> pdb=" O LYS Q 129 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 149 removed outlier: 3.595A pdb=" N SER Q 138 " --> pdb=" O LYS Q 134 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ILE Q 139 " --> pdb=" O HIS Q 135 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N LYS Q 140 " --> pdb=" O SER Q 136 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA Q 142 " --> pdb=" O SER Q 138 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N HIS Q 145 " --> pdb=" O LEU Q 141 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N TYR Q 146 " --> pdb=" O ALA Q 142 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLN Q 147 " --> pdb=" O THR Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 151 through 165 removed outlier: 3.930A pdb=" N ASP Q 160 " --> pdb=" O ALA Q 156 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ARG Q 163 " --> pdb=" O ASN Q 159 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLU Q 164 " --> pdb=" O ASP Q 160 " (cutoff:3.500A) Processing helix chain 'Q' and resid 172 through 188 removed outlier: 4.171A pdb=" N ASP Q 176 " --> pdb=" O PRO Q 172 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LYS Q 183 " --> pdb=" O LEU Q 179 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N TYR Q 185 " --> pdb=" O GLU Q 181 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LYS Q 187 " --> pdb=" O LYS Q 183 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU Q 188 " --> pdb=" O VAL Q 184 " (cutoff:3.500A) Processing helix chain 'Q' and resid 190 through 205 removed outlier: 3.510A pdb=" N SER Q 194 " --> pdb=" O ASN Q 190 " (cutoff:3.500A) Processing helix chain 'Q' and resid 214 through 229 removed outlier: 3.587A pdb=" N LEU Q 225 " --> pdb=" O MET Q 221 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N HIS Q 226 " --> pdb=" O SER Q 222 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N CYS Q 227 " --> pdb=" O GLY Q 223 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N GLU Q 228 " --> pdb=" O ILE Q 224 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP Q 229 " --> pdb=" O LEU Q 225 " (cutoff:3.500A) Processing helix chain 'Q' and resid 235 through 248 removed outlier: 3.545A pdb=" N PHE Q 239 " --> pdb=" O ALA Q 235 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU Q 244 " --> pdb=" O PHE Q 240 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN Q 248 " --> pdb=" O GLU Q 244 " (cutoff:3.500A) Processing helix chain 'Q' and resid 249 through 253 Processing helix chain 'Q' and resid 254 through 273 removed outlier: 3.568A pdb=" N ALA Q 258 " --> pdb=" O SER Q 254 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL Q 261 " --> pdb=" O LYS Q 257 " (cutoff:3.500A) Processing helix chain 'Q' and resid 274 through 284 removed outlier: 3.784A pdb=" N VAL Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU Q 282 " --> pdb=" O VAL Q 278 " (cutoff:3.500A) Processing helix chain 'Q' and resid 284 through 289 Processing helix chain 'Q' and resid 293 through 309 removed outlier: 3.804A pdb=" N MET Q 299 " --> pdb=" O GLY Q 295 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LYS Q 300 " --> pdb=" O ILE Q 296 " (cutoff:3.500A) Processing helix chain 'Q' and resid 311 through 321 removed outlier: 3.922A pdb=" N ALA Q 317 " --> pdb=" O ASP Q 313 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N LEU Q 318 " --> pdb=" O PHE Q 314 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LYS Q 319 " --> pdb=" O ASN Q 315 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N GLN Q 320 " --> pdb=" O THR Q 316 " (cutoff:3.500A) Processing helix chain 'Q' and resid 321 through 326 Processing helix chain 'Q' and resid 328 through 352 removed outlier: 3.633A pdb=" N ASN Q 336 " --> pdb=" O ARG Q 332 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA Q 337 " --> pdb=" O SER Q 333 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LYS Q 349 " --> pdb=" O SER Q 345 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE Q 350 " --> pdb=" O ASN Q 346 " (cutoff:3.500A) Processing helix chain 'Q' and resid 358 through 367 removed outlier: 3.676A pdb=" N LYS Q 364 " --> pdb=" O SER Q 360 " (cutoff:3.500A) Processing helix chain 'Q' and resid 369 through 383 Processing helix chain 'Q' and resid 408 through 424 removed outlier: 3.533A pdb=" N LEU Q 413 " --> pdb=" O TYR Q 409 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLN Q 418 " --> pdb=" O GLU Q 414 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS Q 421 " --> pdb=" O GLY Q 417 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL Q 423 " --> pdb=" O LEU Q 419 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP Q 424 " --> pdb=" O ASN Q 420 " (cutoff:3.500A) Processing helix chain 'Q' and resid 426 through 431 removed outlier: 3.909A pdb=" N ALA Q 430 " --> pdb=" O PHE Q 427 " (cutoff:3.500A) Processing helix chain 'R' and resid 24 through 30 Processing helix chain 'R' and resid 31 through 34 Processing helix chain 'R' and resid 40 through 54 removed outlier: 3.640A pdb=" N LYS R 44 " --> pdb=" O ILE R 40 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU R 48 " --> pdb=" O LYS R 44 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N PHE R 49 " --> pdb=" O GLU R 45 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL R 50 " --> pdb=" O ALA R 46 " (cutoff:3.500A) Processing helix chain 'R' and resid 59 through 70 removed outlier: 3.586A pdb=" N TYR R 65 " --> pdb=" O PRO R 61 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N CYS R 67 " --> pdb=" O TYR R 63 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU R 68 " --> pdb=" O LYS R 64 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N TYR R 70 " --> pdb=" O LEU R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 95 through 110 removed outlier: 4.361A pdb=" N CYS R 103 " --> pdb=" O TYR R 99 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS R 104 " --> pdb=" O ASN R 100 " (cutoff:3.500A) Processing helix chain 'R' and resid 110 through 124 removed outlier: 3.812A pdb=" N GLU R 115 " --> pdb=" O LYS R 111 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS R 116 " --> pdb=" O GLU R 112 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU R 120 " --> pdb=" O LYS R 116 " (cutoff:3.500A) Processing helix chain 'R' and resid 127 through 145 removed outlier: 3.900A pdb=" N TYR R 140 " --> pdb=" O ASN R 136 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N TYR R 141 " --> pdb=" O LEU R 137 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA R 142 " --> pdb=" O GLY R 138 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN R 143 " --> pdb=" O GLU R 139 " (cutoff:3.500A) Processing helix chain 'R' and resid 147 through 161 removed outlier: 3.638A pdb=" N GLU R 151 " --> pdb=" O LYS R 147 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU R 154 " --> pdb=" O ALA R 150 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N SER R 159 " --> pdb=" O GLY R 155 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LYS R 160 " --> pdb=" O LYS R 156 " (cutoff:3.500A) Processing helix chain 'R' and resid 167 through 181 removed outlier: 3.960A pdb=" N GLY R 178 " --> pdb=" O ILE R 174 " (cutoff:3.500A) Processing helix chain 'R' and resid 185 through 198 removed outlier: 4.062A pdb=" N GLU R 189 " --> pdb=" O LEU R 185 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS R 190 " --> pdb=" O TYR R 186 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL R 194 " --> pdb=" O LYS R 190 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASN R 195 " --> pdb=" O LEU R 191 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE R 198 " --> pdb=" O VAL R 194 " (cutoff:3.500A) Processing helix chain 'R' and resid 203 through 221 removed outlier: 3.680A pdb=" N LYS R 211 " --> pdb=" O ARG R 207 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N HIS R 217 " --> pdb=" O TYR R 213 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N CYS R 218 " --> pdb=" O TYR R 214 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA R 220 " --> pdb=" O ILE R 216 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VAL R 221 " --> pdb=" O HIS R 217 " (cutoff:3.500A) Processing helix chain 'R' and resid 224 through 235 removed outlier: 4.776A pdb=" N LEU R 230 " --> pdb=" O GLU R 226 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N LEU R 231 " --> pdb=" O ALA R 227 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N VAL R 232 " --> pdb=" O ALA R 228 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP R 233 " --> pdb=" O LYS R 229 " (cutoff:3.500A) Processing helix chain 'R' and resid 249 through 261 removed outlier: 4.362A pdb=" N ALA R 253 " --> pdb=" O ILE R 249 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N LEU R 258 " --> pdb=" O SER R 254 " (cutoff:3.500A) Processing helix chain 'R' and resid 262 through 267 removed outlier: 4.140A pdb=" N LYS R 267 " --> pdb=" O THR R 264 " (cutoff:3.500A) Processing helix chain 'R' and resid 273 through 280 removed outlier: 3.807A pdb=" N SER R 278 " --> pdb=" O PRO R 274 " (cutoff:3.500A) Processing helix chain 'R' and resid 290 through 298 Processing helix chain 'R' and resid 303 through 315 removed outlier: 3.843A pdb=" N TYR R 307 " --> pdb=" O SER R 303 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU R 308 " --> pdb=" O TYR R 304 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU R 309 " --> pdb=" O PHE R 305 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU R 310 " --> pdb=" O PRO R 306 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N TYR R 312 " --> pdb=" O LEU R 308 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ALA R 313 " --> pdb=" O LEU R 309 " (cutoff:3.500A) Processing helix chain 'R' and resid 319 through 324 Processing helix chain 'R' and resid 326 through 343 removed outlier: 4.324A pdb=" N VAL R 330 " --> pdb=" O ALA R 326 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ARG R 331 " --> pdb=" O ASP R 327 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLU R 332 " --> pdb=" O PHE R 328 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ARG R 335 " --> pdb=" O ARG R 331 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS R 336 " --> pdb=" O GLU R 332 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N TYR R 338 " --> pdb=" O ARG R 334 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LEU R 341 " --> pdb=" O VAL R 337 " (cutoff:3.500A) Processing helix chain 'R' and resid 350 through 354 Processing helix chain 'R' and resid 363 through 372 removed outlier: 4.361A pdb=" N ASP R 367 " --> pdb=" O PHE R 363 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU R 368 " --> pdb=" O LEU R 364 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LYS R 370 " --> pdb=" O ASN R 366 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE R 371 " --> pdb=" O ASP R 367 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE R 372 " --> pdb=" O LEU R 368 " (cutoff:3.500A) Processing helix chain 'R' and resid 373 through 375 No H-bonds generated for 'chain 'R' and resid 373 through 375' Processing helix chain 'R' and resid 396 through 408 removed outlier: 3.585A pdb=" N TYR R 400 " --> pdb=" O LYS R 396 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N HIS R 401 " --> pdb=" O ASN R 397 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N LEU R 402 " --> pdb=" O ALA R 398 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N LEU R 403 " --> pdb=" O GLN R 399 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL R 404 " --> pdb=" O TYR R 400 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS R 405 " --> pdb=" O HIS R 401 " (cutoff:3.500A) Processing helix chain 'R' and resid 408 through 419 removed outlier: 4.483A pdb=" N TYR R 417 " --> pdb=" O LYS R 413 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA R 419 " --> pdb=" O GLN R 415 " (cutoff:3.500A) Processing helix chain 'S' and resid 19 through 39 removed outlier: 3.628A pdb=" N LYS S 23 " --> pdb=" O HIS S 19 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS S 24 " --> pdb=" O HIS S 20 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA S 26 " --> pdb=" O GLU S 22 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU S 27 " --> pdb=" O LYS S 23 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASP S 29 " --> pdb=" O TYR S 25 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS S 36 " --> pdb=" O GLN S 32 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N VAL S 37 " --> pdb=" O GLU S 33 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN S 39 " --> pdb=" O LEU S 35 " (cutoff:3.500A) Processing helix chain 'S' and resid 47 through 67 removed outlier: 3.609A pdb=" N TYR S 52 " --> pdb=" O LEU S 48 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER S 56 " --> pdb=" O TYR S 52 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS S 58 " --> pdb=" O TRP S 54 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ASP S 59 " --> pdb=" O ARG S 55 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLN S 66 " --> pdb=" O SER S 62 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU S 67 " --> pdb=" O LEU S 63 " (cutoff:3.500A) Processing helix chain 'S' and resid 73 through 80 removed outlier: 3.868A pdb=" N THR S 77 " --> pdb=" O THR S 73 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL S 78 " --> pdb=" O LEU S 74 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL S 80 " --> pdb=" O PHE S 76 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 95 removed outlier: 3.657A pdb=" N LYS S 89 " --> pdb=" O SER S 85 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N LYS S 90 " --> pdb=" O SER S 86 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N PHE S 95 " --> pdb=" O ASN S 91 " (cutoff:3.500A) Processing helix chain 'S' and resid 114 through 118 removed outlier: 3.719A 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: 3.571A pdb=" N CYS S 136 " --> pdb=" O ALA S 132 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE S 137 " --> pdb=" O GLU S 133 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU S 140 " --> pdb=" O CYS S 136 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU S 141 " --> pdb=" O PHE S 137 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N PHE S 145 " --> pdb=" O LEU S 141 " (cutoff:3.500A) Processing helix chain 'S' and resid 153 through 170 removed outlier: 3.619A pdb=" N GLU S 157 " --> pdb=" O GLU S 153 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN S 159 " --> pdb=" O LEU S 155 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG S 160 " --> pdb=" O VAL S 156 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N VAL S 162 " --> pdb=" O PHE S 158 " (cutoff:3.500A) removed outlier: 3.684A 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 176 through 181 removed outlier: 4.274A pdb=" N ASN S 180 " --> pdb=" O LEU S 176 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA S 181 " --> pdb=" O ASN S 177 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 176 through 181' Processing helix chain 'S' and resid 182 through 198 removed outlier: 3.758A pdb=" N TYR S 186 " --> pdb=" O LYS S 182 " (cutoff:3.500A) Processing helix chain 'S' and resid 202 through 225 removed outlier: 3.682A pdb=" N GLN S 206 " --> pdb=" O ASN S 202 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASN S 207 " --> pdb=" O SER S 203 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE S 209 " --> pdb=" O ASN S 205 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N MET S 215 " --> pdb=" O ARG S 211 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LYS S 219 " --> pdb=" O MET S 215 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ILE S 220 " --> pdb=" O LYS S 216 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N LEU S 223 " --> pdb=" O LYS S 219 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS S 224 " --> pdb=" O ILE S 220 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N HIS S 225 " --> pdb=" O ALA S 221 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 245 removed outlier: 3.604A pdb=" N LYS S 230 " --> pdb=" O ASP S 226 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU S 233 " --> pdb=" O THR S 229 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASN S 235 " --> pdb=" O ALA S 231 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU S 236 " --> pdb=" O MET S 232 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASP S 240 " --> pdb=" O LEU S 236 " (cutoff:3.500A) Processing helix chain 'S' and resid 246 through 256 removed outlier: 3.931A pdb=" N ALA S 250 " --> pdb=" O GLU S 246 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP S 252 " --> pdb=" O ASP S 248 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS S 256 " --> pdb=" O ASP S 252 " (cutoff:3.500A) Processing helix chain 'S' and resid 268 through 280 removed outlier: 3.694A pdb=" N TYR S 272 " --> pdb=" O LEU S 268 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N PHE S 273 " --> pdb=" O GLU S 269 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N TYR S 275 " --> pdb=" O ARG S 271 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU S 276 " --> pdb=" O TYR S 272 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS S 278 " --> pdb=" O PHE S 274 " (cutoff:3.500A) Processing helix chain 'S' and resid 285 through 300 removed outlier: 4.113A pdb=" N ALA S 289 " --> pdb=" O ASP S 285 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLU S 291 " --> pdb=" O SER S 287 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE S 294 " --> pdb=" O ASN S 290 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE S 297 " --> pdb=" O ILE S 293 " (cutoff:3.500A) Processing helix chain 'S' and resid 306 through 325 removed outlier: 3.721A pdb=" N GLN S 312 " --> pdb=" O GLY S 308 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS S 315 " --> pdb=" O GLN S 311 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS S 318 " --> pdb=" O ASN S 314 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N CYS S 319 " --> pdb=" O LYS S 315 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU S 322 " --> pdb=" O CYS S 318 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLY S 325 " --> pdb=" O GLN S 321 " (cutoff:3.500A) Processing helix chain 'S' and resid 331 through 336 removed outlier: 3.757A pdb=" N SER S 336 " --> pdb=" O PHE S 332 " (cutoff:3.500A) Processing helix chain 'S' and resid 338 through 355 Proline residue: S 344 - end of helix removed outlier: 3.946A pdb=" N HIS S 347 " --> pdb=" O LEU S 343 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU S 348 " --> pdb=" O PRO S 344 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR S 349 " --> pdb=" O TYR S 345 " (cutoff:3.500A) Processing helix chain 'S' and resid 356 through 367 removed outlier: 3.696A pdb=" N PHE S 360 " --> pdb=" O ASP S 356 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR S 361 " --> pdb=" O LEU S 357 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N THR S 365 " --> pdb=" O THR S 361 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LYS S 366 " --> pdb=" O SER S 362 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N TYR S 367 " --> pdb=" O THR S 363 " (cutoff:3.500A) Processing helix chain 'S' and resid 369 through 373 removed outlier: 3.556A pdb=" N LYS S 373 " --> pdb=" O LEU S 370 " (cutoff:3.500A) Processing helix chain 'S' and resid 376 through 382 removed outlier: 3.925A pdb=" N ARG S 382 " --> pdb=" O GLN S 378 " (cutoff:3.500A) Processing helix chain 'S' and resid 382 through 399 removed outlier: 3.884A pdb=" N ASN S 386 " --> pdb=" O ARG S 382 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE S 388 " --> pdb=" O ARG S 384 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N THR S 398 " --> pdb=" O ILE S 394 " (cutoff:3.500A) Processing helix chain 'S' and resid 404 through 412 removed outlier: 4.279A pdb=" N CYS S 408 " --> pdb=" O LEU S 404 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS S 410 " --> pdb=" O ASP S 406 " (cutoff:3.500A) Processing helix chain 'S' and resid 415 through 427 removed outlier: 3.566A pdb=" N TYR S 421 " --> pdb=" O GLN S 417 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N SER S 424 " --> pdb=" O GLU S 420 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ARG S 425 " --> pdb=" O TYR S 421 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA S 426 " --> pdb=" O MET S 422 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ILE S 427 " --> pdb=" O VAL S 423 " (cutoff:3.500A) Processing helix chain 'S' and resid 450 through 454 removed outlier: 3.656A pdb=" N ASP S 453 " --> pdb=" O ASN S 450 " (cutoff:3.500A) Processing helix chain 'S' and resid 455 through 477 removed outlier: 3.799A pdb=" N GLU S 463 " --> pdb=" O GLN S 459 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N VAL S 477 " --> pdb=" O ASP S 473 " (cutoff:3.500A) Processing helix chain 'S' and resid 482 through 489 removed outlier: 3.898A pdb=" N LYS S 486 " --> pdb=" O PRO S 482 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN S 488 " --> pdb=" O ASP S 484 " (cutoff:3.500A) Processing helix chain 'T' and resid 6 through 17 removed outlier: 3.567A pdb=" N SER T 10 " --> pdb=" O GLU T 6 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLU T 16 " --> pdb=" O SER T 12 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 24 removed outlier: 3.704A pdb=" N CYS T 23 " --> pdb=" O ASP T 19 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLU T 24 " --> pdb=" O TYR T 20 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 19 through 24' Processing helix chain 'T' and resid 26 through 37 removed outlier: 3.691A pdb=" N ILE T 30 " --> pdb=" O LEU T 26 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE T 32 " --> pdb=" O PRO T 28 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N GLU T 33 " --> pdb=" O PRO T 29 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU T 34 " --> pdb=" O ILE T 30 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LYS T 36 " --> pdb=" O ILE T 32 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASN T 37 " --> pdb=" O GLU T 33 " (cutoff:3.500A) Processing helix chain 'T' and resid 54 through 70 removed outlier: 3.555A pdb=" N ARG T 60 " --> pdb=" O MET T 56 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA T 66 " --> pdb=" O LEU T 62 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU T 67 " --> pdb=" O GLU T 63 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ILE T 70 " --> pdb=" O ALA T 66 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 84 removed outlier: 3.613A pdb=" N PHE T 78 " --> pdb=" O ASN T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 103 through 116 removed outlier: 3.544A pdb=" N SER T 107 " --> pdb=" O SER T 103 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TYR T 109 " --> pdb=" O LEU T 105 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN T 116 " --> pdb=" O ASN T 112 " (cutoff:3.500A) Processing helix chain 'T' and resid 119 through 126 removed outlier: 3.735A pdb=" N SER T 124 " --> pdb=" O THR T 120 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N LEU T 126 " --> pdb=" O PHE T 122 " (cutoff:3.500A) Processing helix chain 'T' and resid 134 through 139 removed outlier: 3.558A pdb=" N ASP T 139 " --> pdb=" O ASN T 135 " (cutoff:3.500A) Processing helix chain 'T' and resid 143 through 155 removed outlier: 3.616A pdb=" N TRP T 151 " --> pdb=" O LYS T 147 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU T 152 " --> pdb=" O LEU T 148 " (cutoff:3.500A) Processing helix chain 'T' and resid 156 through 163 removed outlier: 4.274A pdb=" N ALA T 160 " --> pdb=" O SER T 156 " (cutoff:3.500A) Processing helix chain 'T' and resid 174 through 187 removed outlier: 4.302A pdb=" N ASP T 179 " --> pdb=" O ASP T 175 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ILE T 180 " --> pdb=" O SER T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 188 through 197 removed outlier: 4.325A pdb=" N ASN T 192 " --> pdb=" O GLU T 188 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N THR T 193 " --> pdb=" O ILE T 189 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLU T 194 " --> pdb=" O ALA T 190 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N LEU T 195 " --> pdb=" O LYS T 191 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N SER T 196 " --> pdb=" O ASN T 192 " (cutoff:3.500A) Processing helix chain 'T' and resid 201 through 208 removed outlier: 3.915A pdb=" N ILE T 205 " --> pdb=" O PRO T 201 " (cutoff:3.500A) Processing helix chain 'T' and resid 215 through 220 removed outlier: 3.549A pdb=" N LYS T 219 " --> pdb=" O LYS T 215 " (cutoff:3.500A) Processing helix chain 'T' and resid 257 through 272 removed outlier: 3.501A pdb=" N ALA T 263 " --> pdb=" O ILE T 259 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N MET T 264 " --> pdb=" O ILE T 260 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ALA T 267 " --> pdb=" O ALA T 263 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ILE T 268 " --> pdb=" O MET T 264 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N SER T 269 " --> pdb=" O ASP T 265 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE T 270 " --> pdb=" O TYR T 266 " (cutoff:3.500A) Processing helix chain 'U' and resid 11 through 25 removed outlier: 3.618A pdb=" N LEU U 15 " --> pdb=" O ALA U 11 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU U 19 " --> pdb=" O LEU U 15 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N HIS U 21 " --> pdb=" O SER U 17 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N TYR U 22 " --> pdb=" O ALA U 18 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU U 23 " --> pdb=" O LEU U 19 " (cutoff:3.500A) Processing helix chain 'U' and resid 69 through 81 removed outlier: 3.754A pdb=" N ILE U 73 " --> pdb=" O ASP U 69 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 106 removed outlier: 3.615A pdb=" N ILE U 106 " --> pdb=" O SER U 102 " (cutoff:3.500A) Processing helix chain 'U' and resid 107 through 108 No H-bonds generated for 'chain 'U' and resid 107 through 108' Processing helix chain 'U' and resid 109 through 113 Processing helix chain 'U' and resid 164 through 176 removed outlier: 3.532A pdb=" N ILE U 169 " --> pdb=" O GLU U 165 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL U 171 " --> pdb=" O GLU U 167 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU U 172 " --> pdb=" O GLU U 168 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU U 174 " --> pdb=" O GLY U 170 " (cutoff:3.500A) Processing helix chain 'U' and resid 189 through 215 removed outlier: 3.727A pdb=" N LYS U 195 " --> pdb=" O THR U 191 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N SER U 196 " --> pdb=" O ASN U 192 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU U 197 " --> pdb=" O GLN U 193 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS U 198 " --> pdb=" O LEU U 194 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N VAL U 207 " --> pdb=" O LYS U 203 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU U 209 " --> pdb=" O LYS U 205 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS U 213 " --> pdb=" O GLU U 209 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 235 removed outlier: 3.854A pdb=" N VAL U 232 " --> pdb=" O LYS U 228 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N PHE U 233 " --> pdb=" O LEU U 229 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASN U 234 " --> pdb=" O GLN U 230 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU U 235 " --> pdb=" O ASP U 231 " (cutoff:3.500A) Processing helix chain 'U' and resid 265 through 273 removed outlier: 3.633A pdb=" N ASN U 270 " --> pdb=" O THR U 266 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP U 271 " --> pdb=" O VAL U 267 " (cutoff:3.500A) Processing helix chain 'U' and resid 273 through 308 removed outlier: 3.679A pdb=" N VAL U 282 " --> pdb=" O ILE U 278 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE U 285 " --> pdb=" O LEU U 281 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU U 291 " --> pdb=" O ALA U 287 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU U 293 " --> pdb=" O ASP U 289 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS U 299 " --> pdb=" O LYS U 295 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LYS U 300 " --> pdb=" O ILE U 296 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE U 301 " --> pdb=" O GLN U 297 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 41 removed outlier: 3.599A pdb=" N LEU V 35 " --> pdb=" O SER V 31 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET V 37 " --> pdb=" O ALA V 33 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 97 removed outlier: 3.834A pdb=" N GLN V 97 " --> pdb=" O ASP V 93 " (cutoff:3.500A) Processing helix chain 'V' and resid 124 through 133 removed outlier: 3.536A pdb=" N SER V 128 " --> pdb=" O ASN V 124 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N GLN V 131 " --> pdb=" O LYS V 127 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU V 132 " --> pdb=" O SER V 128 " (cutoff:3.500A) Processing helix chain 'V' and resid 206 through 216 removed outlier: 3.534A pdb=" N LYS V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) Processing helix chain 'V' and resid 226 through 237 removed outlier: 3.995A pdb=" N TYR V 230 " --> pdb=" O LYS V 226 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS V 233 " --> pdb=" O ASP V 229 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN V 237 " --> pdb=" O LYS V 233 " (cutoff:3.500A) Processing helix chain 'V' and resid 237 through 257 removed outlier: 3.540A pdb=" N LYS V 253 " --> pdb=" O GLU V 249 " (cutoff:3.500A) Processing helix chain 'V' and resid 259 through 263 Processing helix chain 'V' and resid 274 through 283 removed outlier: 3.697A pdb=" N HIS V 279 " --> pdb=" O ASP V 275 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU V 280 " --> pdb=" O PRO V 276 " (cutoff:3.500A) Processing helix chain 'V' and resid 283 through 302 removed outlier: 3.515A pdb=" N LEU V 288 " --> pdb=" O ALA V 284 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ASN V 291 " --> pdb=" O THR V 287 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ASN V 301 " --> pdb=" O THR V 297 " (cutoff:3.500A) Processing helix chain 'W' and resid 13 through 17 removed outlier: 3.659A pdb=" N ARG W 17 " --> pdb=" O GLU W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 26 through 39 removed outlier: 3.684A pdb=" N VAL W 33 " --> pdb=" O GLN W 29 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N GLU W 34 " --> pdb=" O ILE W 30 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N PHE W 35 " --> pdb=" O ASP W 31 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 76 removed outlier: 3.625A pdb=" N LEU W 76 " --> pdb=" O ILE W 72 " (cutoff:3.500A) Processing helix chain 'W' and resid 86 through 100 removed outlier: 3.579A pdb=" N ALA W 90 " --> pdb=" O HIS W 86 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N HIS W 100 " --> pdb=" O LEU W 96 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 135 removed outlier: 3.769A pdb=" N LEU W 125 " --> pdb=" O SER W 121 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR W 131 " --> pdb=" O ARG W 127 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS W 134 " --> pdb=" O LYS W 130 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN W 135 " --> pdb=" O THR W 131 " (cutoff:3.500A) Processing helix chain 'W' and resid 152 through 162 removed outlier: 4.133A pdb=" N ASN W 162 " --> pdb=" O ILE W 158 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 187 removed outlier: 3.748A pdb=" N ASN W 184 " --> pdb=" O LEU W 180 " (cutoff:3.500A) Processing helix chain 'Y' and resid 63 through 69 removed outlier: 3.676A pdb=" N VAL Y 67 " --> pdb=" O ASN Y 63 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU Y 68 " --> pdb=" O TRP Y 64 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL Y 69 " --> pdb=" O ASP Y 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 63 through 69' Processing helix chain 'Y' and resid 73 through 88 removed outlier: 4.313A pdb=" N ALA Y 79 " --> pdb=" O ASN Y 75 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASP Y 82 " --> pdb=" O LYS Y 78 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ARG Y 83 " --> pdb=" O ALA Y 79 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS Y 85 " --> pdb=" O LEU Y 81 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG Y 86 " --> pdb=" O ASP Y 82 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN Y 88 " --> pdb=" O TYR Y 84 " (cutoff:3.500A) Processing helix chain 'Z' and resid 51 through 58 removed outlier: 3.520A pdb=" N GLU Z 58 " --> pdb=" O GLU Z 54 " (cutoff:3.500A) Processing helix chain 'Z' and resid 60 through 75 removed outlier: 3.699A pdb=" N TYR Z 64 " --> pdb=" O ASP Z 60 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLU Z 65 " --> pdb=" O SER Z 61 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ALA Z 70 " --> pdb=" O ALA Z 66 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE Z 75 " --> pdb=" O LEU Z 71 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 92 Processing helix chain 'Z' and resid 101 through 105 removed outlier: 3.607A pdb=" N ASP Z 104 " --> pdb=" O SER Z 101 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LYS Z 105 " --> pdb=" O ILE Z 102 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 101 through 105' Processing helix chain 'Z' and resid 112 through 126 removed outlier: 3.571A pdb=" N LEU Z 119 " --> pdb=" O LEU Z 115 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER Z 120 " --> pdb=" O ALA Z 116 " (cutoff:3.500A) Processing helix chain 'Z' and resid 132 through 139 removed outlier: 4.229A pdb=" N ARG Z 136 " --> pdb=" O HIS Z 132 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU Z 139 " --> pdb=" O LEU Z 135 " (cutoff:3.500A) Processing helix chain 'Z' and resid 152 through 175 removed outlier: 4.205A pdb=" N LEU Z 157 " --> pdb=" O TYR Z 153 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ALA Z 158 " --> pdb=" O ILE Z 154 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU Z 160 " --> pdb=" O HIS Z 156 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N VAL Z 164 " --> pdb=" O GLU Z 160 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP Z 172 " --> pdb=" O GLN Z 168 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLU Z 174 " --> pdb=" O GLU Z 170 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ASP Z 175 " --> pdb=" O LYS Z 171 " (cutoff:3.500A) Processing helix chain 'Z' and resid 207 through 215 removed outlier: 4.116A pdb=" N LYS Z 213 " --> pdb=" O PRO Z 209 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N HIS Z 214 " --> pdb=" O TYR Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 216 through 228 removed outlier: 4.154A pdb=" N ASP Z 222 " --> pdb=" O GLU Z 218 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU Z 223 " --> pdb=" O ASP Z 219 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU Z 224 " --> pdb=" O ALA Z 220 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ILE Z 227 " --> pdb=" O LEU Z 223 " (cutoff:3.500A) Processing helix chain 'Z' and resid 232 through 237 removed outlier: 3.697A pdb=" N VAL Z 237 " --> pdb=" O PRO Z 234 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 252 removed outlier: 3.841A pdb=" N MET Z 249 " --> pdb=" O VAL Z 245 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL Z 250 " --> pdb=" O CYS Z 246 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ALA Z 251 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) Processing helix chain 'Z' and resid 262 through 270 removed outlier: 3.637A pdb=" N LEU Z 265 " --> pdb=" O VAL Z 262 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N THR Z 267 " --> pdb=" O PHE Z 264 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA Z 268 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) Processing helix chain 'Z' and resid 279 through 286 removed outlier: 3.816A pdb=" N ALA Z 283 " --> pdb=" O THR Z 279 " (cutoff:3.500A) Processing helix chain 'Z' and resid 290 through 301 removed outlier: 3.534A pdb=" N SER Z 296 " --> pdb=" O ASP Z 292 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N VAL Z 297 " --> pdb=" O MET Z 293 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N PHE Z 298 " --> pdb=" O ILE Z 294 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP Z 299 " --> pdb=" O ARG Z 295 " (cutoff:3.500A) Processing helix chain 'Z' and resid 303 through 318 removed outlier: 3.522A pdb=" N LYS Z 308 " --> pdb=" O PRO Z 304 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN Z 309 " --> pdb=" O VAL Z 305 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU Z 310 " --> pdb=" O MET Z 306 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE Z 313 " --> pdb=" O GLN Z 309 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA Z 316 " --> pdb=" O TYR Z 312 " (cutoff:3.500A) Processing helix chain 'Z' and resid 328 through 333 removed outlier: 4.107A pdb=" N GLY Z 333 " --> pdb=" O ILE Z 329 " (cutoff:3.500A) Processing helix chain 'Z' and resid 342 through 348 removed outlier: 3.527A pdb=" N LEU Z 346 " --> pdb=" O LEU Z 342 " (cutoff:3.500A) Processing helix chain 'Z' and resid 353 through 365 removed outlier: 3.735A pdb=" N ILE Z 357 " --> pdb=" O VAL Z 353 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU Z 362 " --> pdb=" O TYR Z 358 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ASP Z 363 " --> pdb=" O LYS Z 359 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ASN Z 364 " --> pdb=" O SER Z 360 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N SER Z 365 " --> pdb=" O HIS Z 361 " (cutoff:3.500A) Processing helix chain 'Z' and resid 376 through 391 removed outlier: 3.560A pdb=" N LEU Z 381 " --> pdb=" O ALA Z 377 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ALA Z 382 " --> pdb=" O GLN Z 378 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE Z 389 " --> pdb=" O PHE Z 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 396 through 402 removed outlier: 4.316A pdb=" N ILE Z 400 " --> pdb=" O ASN Z 396 " (cutoff:3.500A) Processing helix chain 'Z' and resid 412 through 426 removed outlier: 3.525A pdb=" N THR Z 416 " --> pdb=" O GLY Z 412 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER Z 421 " --> pdb=" O SER Z 417 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE Z 422 " --> pdb=" O ALA Z 418 " (cutoff:3.500A) Processing helix chain 'Z' and resid 433 through 435 No H-bonds generated for 'chain 'Z' and resid 433 through 435' Processing helix chain 'Z' and resid 436 through 441 removed outlier: 4.467A pdb=" N TYR Z 441 " --> pdb=" O ASP Z 437 " (cutoff:3.500A) Processing helix chain 'Z' and resid 444 through 459 removed outlier: 3.912A pdb=" N GLY Z 450 " --> pdb=" O GLU Z 446 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ALA Z 451 " --> pdb=" O VAL Z 447 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N LEU Z 452 " --> pdb=" O LYS Z 448 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU Z 453 " --> pdb=" O ALA Z 449 " (cutoff:3.500A) Processing helix chain 'Z' and resid 469 through 474 removed outlier: 3.760A pdb=" N LEU Z 473 " --> pdb=" O PRO Z 469 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU Z 474 " --> pdb=" O ALA Z 470 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 469 through 474' Processing helix chain 'Z' and resid 475 through 478 removed outlier: 3.589A pdb=" N VAL Z 478 " --> pdb=" O GLN Z 475 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 475 through 478' Processing helix chain 'Z' and resid 482 through 497 removed outlier: 3.767A pdb=" N SER Z 486 " --> pdb=" O ASP Z 482 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE Z 490 " --> pdb=" O SER Z 486 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU Z 491 " --> pdb=" O SER Z 487 " (cutoff:3.500A) Processing helix chain 'Z' and resid 502 through 516 removed outlier: 3.574A pdb=" N LEU Z 510 " --> pdb=" O LEU Z 506 " (cutoff:3.500A) Proline residue: Z 511 - end of helix Processing helix chain 'Z' and resid 525 through 534 removed outlier: 3.700A pdb=" N LEU Z 530 " --> pdb=" O ALA Z 526 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ALA Z 531 " --> pdb=" O SER Z 527 " (cutoff:3.500A) Processing helix chain 'Z' and resid 541 through 553 removed outlier: 3.615A pdb=" N ILE Z 546 " --> pdb=" O ILE Z 542 " (cutoff:3.500A) Processing helix chain 'Z' and resid 559 through 574 removed outlier: 3.632A pdb=" N VAL Z 563 " --> pdb=" O LYS Z 559 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLY Z 571 " --> pdb=" O ALA Z 567 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ILE Z 572 " --> pdb=" O LEU Z 568 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LEU Z 573 " --> pdb=" O ALA Z 569 " (cutoff:3.500A) Processing helix chain 'Z' and resid 577 through 580 Processing helix chain 'Z' and resid 581 through 589 removed outlier: 3.598A pdb=" N LEU Z 585 " --> pdb=" O VAL Z 581 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N THR Z 587 " --> pdb=" O ASP Z 583 " (cutoff:3.500A) Processing helix chain 'Z' and resid 598 through 603 removed outlier: 3.542A pdb=" N LEU Z 602 " --> pdb=" O ALA Z 598 " (cutoff:3.500A) Processing helix chain 'Z' and resid 603 through 608 removed outlier: 3.727A pdb=" N ALA Z 607 " --> pdb=" O VAL Z 603 " (cutoff:3.500A) Processing helix chain 'Z' and resid 613 through 625 removed outlier: 3.524A pdb=" N LEU Z 620 " --> pdb=" O LEU Z 616 " (cutoff:3.500A) Processing helix chain 'Z' and resid 739 through 750 removed outlier: 3.870A pdb=" N ILE Z 743 " --> pdb=" O ALA Z 739 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU Z 745 " --> pdb=" O LEU Z 741 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU Z 748 " --> pdb=" O ALA Z 744 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLY Z 749 " --> pdb=" O LEU Z 745 " (cutoff:3.500A) Processing helix chain 'Z' and resid 751 through 765 removed outlier: 3.530A pdb=" N GLU Z 755 " --> pdb=" O ASP Z 751 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N MET Z 756 " --> pdb=" O ILE Z 752 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU Z 758 " --> pdb=" O LYS Z 754 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ARG Z 759 " --> pdb=" O GLU Z 755 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N HIS Z 763 " --> pdb=" O ARG Z 759 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU Z 764 " --> pdb=" O HIS Z 760 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N MET Z 765 " --> pdb=" O PHE Z 761 " (cutoff:3.500A) Processing helix chain 'Z' and resid 770 through 784 removed outlier: 3.792A pdb=" N VAL Z 776 " --> pdb=" O ILE Z 772 " (cutoff:3.500A) Proline residue: Z 777 - end of helix removed outlier: 3.871A pdb=" N VAL Z 783 " --> pdb=" O ALA Z 779 " (cutoff:3.500A) Processing helix chain 'Z' and resid 790 through 801 removed outlier: 3.958A pdb=" N THR Z 797 " --> pdb=" O PHE Z 793 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ARG Z 798 " --> pdb=" O ASP Z 794 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE Z 799 " --> pdb=" O THR Z 795 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N HIS Z 801 " --> pdb=" O THR Z 797 " (cutoff:3.500A) Processing helix chain 'Z' and resid 804 through 819 removed outlier: 3.790A pdb=" N PHE Z 813 " --> pdb=" O MET Z 809 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N CYS Z 818 " --> pdb=" O ALA Z 814 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY Z 819 " --> pdb=" O MET Z 815 " (cutoff:3.500A) Processing helix chain 'Z' and resid 824 through 826 No H-bonds generated for 'chain 'Z' and resid 824 through 826' Processing helix chain 'Z' and resid 827 through 835 removed outlier: 3.770A pdb=" N ARG Z 832 " --> pdb=" O ALA Z 828 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLN Z 833 " --> pdb=" O GLN Z 829 " (cutoff:3.500A) Processing helix chain 'Z' and resid 841 through 856 removed outlier: 4.402A pdb=" N PHE Z 846 " --> pdb=" O GLN Z 842 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ILE Z 847 " --> pdb=" O ASP Z 843 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU Z 850 " --> pdb=" O PHE Z 846 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N ALA Z 851 " --> pdb=" O ILE Z 847 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N GLN Z 852 " --> pdb=" O THR Z 848 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU Z 854 " --> pdb=" O LEU Z 850 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N HIS Z 856 " --> pdb=" O GLN Z 852 " (cutoff:3.500A) Processing helix chain 'Z' and resid 857 through 861 Processing helix chain 'Z' and resid 874 through 887 removed outlier: 3.603A pdb=" N SER Z 880 " --> pdb=" O VAL Z 876 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE Z 881 " --> pdb=" O THR Z 877 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU Z 882 " --> pdb=" O LEU Z 878 " (cutoff:3.500A) Processing helix chain 'Z' and resid 897 through 907 removed outlier: 3.643A pdb=" N LEU Z 900 " --> pdb=" O HIS Z 897 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N PHE Z 901 " --> pdb=" O HIS Z 898 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N MET Z 903 " --> pdb=" O LEU Z 900 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LEU Z 904 " --> pdb=" O PHE Z 901 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '1' and resid 143 through 147 removed outlier: 6.718A pdb=" N SER 1 21 " --> pdb=" O ASP 1 36 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP 1 36 " --> pdb=" O SER 1 21 " (cutoff:3.500A) removed outlier: 3.625A 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: 7.985A pdb=" N THR 1 39 " --> pdb=" O ALA 1 46 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA 1 46 " --> pdb=" O THR 1 39 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 53 through 55 removed outlier: 3.603A pdb=" N THR 1 54 " --> pdb=" O CYS 1 62 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N CYS 1 62 " --> pdb=" O THR 1 54 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU 1 128 " --> pdb=" O GLY 1 120 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N VAL 1 129 " --> pdb=" O LEU 1 141 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N THR 1 131 " --> pdb=" O HIS 1 139 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N HIS 1 139 " --> pdb=" O THR 1 131 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '2' and resid 154 through 156 removed outlier: 3.753A pdb=" N LEU 2 154 " --> pdb=" O GLY 2 34 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLY 2 34 " --> pdb=" O LEU 2 154 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '2' and resid 49 through 51 removed outlier: 3.783A pdb=" N SER 2 49 " --> pdb=" O ASP 2 57 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLN 2 51 " --> pdb=" O VAL 2 55 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N VAL 2 55 " --> pdb=" O GLN 2 51 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '2' and resid 63 through 67 removed outlier: 6.642A pdb=" N ILE 2 70 " --> pdb=" O ILE 2 66 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ALA 2 73 " --> pdb=" O ILE 2 128 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE 2 128 " --> pdb=" O ALA 2 73 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU 2 127 " --> pdb=" O ILE 2 142 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY 2 131 " --> pdb=" O HIS 2 138 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N HIS 2 138 " --> pdb=" O GLY 2 131 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '2' and resid 241 through 247 removed outlier: 3.584A pdb=" N VAL 3 186 " --> pdb=" O CYS 3 25 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N CYS 3 20 " --> pdb=" O GLY 3 17 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL 3 12 " --> pdb=" O SER 3 139 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N SER 3 139 " --> pdb=" O VAL 3 12 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA 3 14 " --> pdb=" O ILE 3 137 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE 3 137 " --> pdb=" O ALA 3 14 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '3' and resid 29 through 31 removed outlier: 6.680A pdb=" N LEU 3 29 " --> pdb=" O VAL 3 36 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '3' and resid 44 through 45 removed outlier: 4.027A pdb=" N PHE 3 44 " --> pdb=" O LEU 3 51 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N LEU 3 51 " --> pdb=" O PHE 3 44 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLY 3 106 " --> pdb=" O THR 3 54 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '4' and resid 130 through 131 removed outlier: 3.574A pdb=" N GLY 4 131 " --> pdb=" O GLY 4 6 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY 4 6 " --> pdb=" O GLY 4 131 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER 4 17 " --> pdb=" O ILE 4 180 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '4' and resid 35 through 39 removed outlier: 6.415A pdb=" N THR 4 42 " --> pdb=" O LEU 4 38 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '5' and resid 201 through 205 removed outlier: 6.276A pdb=" N THR 5 77 " --> pdb=" O ASP 5 92 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP 5 92 " --> pdb=" O THR 5 77 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA 5 90 " --> pdb=" O LEU 5 79 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N PHE 5 81 " --> pdb=" O ILE 5 88 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE 5 88 " --> pdb=" O PHE 5 81 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE 5 87 " --> pdb=" O VAL 5 255 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N VAL 5 91 " --> pdb=" O ASN 5 251 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN 5 251 " --> pdb=" O VAL 5 91 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N HIS 5 254 " --> pdb=" O ILE 5 261 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE 5 261 " --> pdb=" O HIS 5 254 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '5' and resid 201 through 205 removed outlier: 6.276A pdb=" N THR 5 77 " --> pdb=" O ASP 5 92 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP 5 92 " --> pdb=" O THR 5 77 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA 5 90 " --> pdb=" O LEU 5 79 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N PHE 5 81 " --> pdb=" O ILE 5 88 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE 5 88 " --> pdb=" O PHE 5 81 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE 5 87 " --> pdb=" O VAL 5 255 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N VAL 5 91 " --> pdb=" O ASN 5 251 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN 5 251 " --> pdb=" O VAL 5 91 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain '5' and resid 95 through 97 removed outlier: 5.578A pdb=" N ALA 5 97 " --> pdb=" O VAL 5 101 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N VAL 5 101 " --> pdb=" O ALA 5 97 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '5' and resid 117 through 118 removed outlier: 3.579A pdb=" N LEU 5 197 " --> pdb=" O TYR 5 189 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '6' and resid 155 through 158 removed outlier: 3.846A pdb=" N ILE 6 31 " --> pdb=" O GLY 6 158 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU 6 224 " --> pdb=" O LEU 6 42 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '6' and resid 48 through 50 removed outlier: 6.747A pdb=" N ASN 6 48 " --> pdb=" O ASN 6 55 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '6' and resid 63 through 64 removed outlier: 3.617A pdb=" N PHE 6 63 " --> pdb=" O MET 6 71 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N SER 6 143 " --> pdb=" O GLU 6 151 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLU 6 151 " --> pdb=" O SER 6 143 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain '7' and resid 174 through 177 removed outlier: 3.809A pdb=" N VAL 7 44 " --> pdb=" O THR 7 177 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE 7 45 " --> pdb=" O ALA 7 56 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N LEU 7 230 " --> pdb=" O LYS 7 243 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N LYS 7 243 " --> pdb=" O LEU 7 230 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N ILE 7 232 " --> pdb=" O PHE 7 241 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N PHE 7 241 " --> pdb=" O ILE 7 232 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N ASP 7 234 " --> pdb=" O LEU 7 239 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N LEU 7 239 " --> pdb=" O ASP 7 234 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '7' and resid 75 through 78 removed outlier: 3.743A pdb=" N ALA 7 150 " --> pdb=" O VAL 7 83 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N VAL 7 149 " --> pdb=" O ARG 7 161 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG 7 161 " --> pdb=" O VAL 7 149 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'b' and resid 143 through 147 removed outlier: 3.752A pdb=" N LEU b 33 " --> pdb=" O VAL b 195 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL b 195 " --> pdb=" O LEU b 33 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE b 192 " --> pdb=" O PHE b 207 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N PHE b 207 " --> pdb=" O ILE b 192 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU b 203 " --> pdb=" O VAL b 196 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'b' and resid 39 through 41 removed outlier: 7.166A pdb=" N THR b 39 " --> pdb=" O ALA b 46 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'b' and resid 53 through 54 removed outlier: 3.724A pdb=" N THR b 54 " --> pdb=" O CYS b 62 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N CYS b 62 " --> pdb=" O THR b 54 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLY b 115 " --> pdb=" O SER b 65 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ILE b 116 " --> pdb=" O ILE b 132 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N HIS b 139 " --> pdb=" O THR b 131 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'i' and resid 32 through 37 removed outlier: 3.609A pdb=" N MET i 207 " --> pdb=" O VAL i 41 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N VAL i 202 " --> pdb=" O ASN i 218 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ASN i 218 " --> pdb=" O VAL i 202 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N GLU i 208 " --> pdb=" O ASP i 212 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ASP i 212 " --> pdb=" O GLU i 208 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'i' and resid 49 through 51 removed outlier: 6.026A pdb=" N GLN i 51 " --> pdb=" O VAL i 55 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N VAL i 55 " --> pdb=" O GLN i 51 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'i' and resid 63 through 67 removed outlier: 4.146A pdb=" N CYS i 72 " --> pdb=" O HIS i 64 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ILE i 66 " --> pdb=" O ILE i 70 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N ILE i 70 " --> pdb=" O ILE i 66 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ALA i 130 " --> pdb=" O TRP i 71 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ALA i 73 " --> pdb=" O ILE i 128 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ILE i 128 " --> pdb=" O ALA i 73 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N TYR i 126 " --> pdb=" O ALA i 75 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLY i 131 " --> pdb=" O HIS i 138 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N HIS i 138 " --> pdb=" O GLY i 131 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'i' and resid 241 through 247 removed outlier: 3.746A pdb=" N LYS i 243 " --> pdb=" O TYR h 199 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL i 247 " --> pdb=" O VAL h 195 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL h 195 " --> pdb=" O VAL i 247 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA h 185 " --> pdb=" O LEU h 200 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL h 21 " --> pdb=" O ILE h 190 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N ILE h 11 " --> pdb=" O ASP h 26 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VAL h 12 " --> pdb=" O SER h 139 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N SER h 139 " --> pdb=" O VAL h 12 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'h' and resid 29 through 31 removed outlier: 6.855A pdb=" N LEU h 29 " --> pdb=" O VAL h 36 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'h' and resid 43 through 45 removed outlier: 4.226A pdb=" N PHE h 44 " --> pdb=" O LEU h 51 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LEU h 51 " --> pdb=" O PHE h 44 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'g' and resid 130 through 132 removed outlier: 4.538A pdb=" N VAL g 181 " --> pdb=" O VAL g 192 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'g' and resid 21 through 23 removed outlier: 6.797A pdb=" N VAL g 21 " --> pdb=" O LEU g 28 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER g 26 " --> pdb=" O ARG g 23 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'g' and resid 35 through 39 removed outlier: 3.517A pdb=" N LEU g 38 " --> pdb=" O THR g 42 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N THR g 42 " --> pdb=" O LEU g 38 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU g 103 " --> pdb=" O SER g 45 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'g' and resid 35 through 39 removed outlier: 3.517A pdb=" N LEU g 38 " --> pdb=" O THR g 42 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N THR g 42 " --> pdb=" O LEU g 38 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU g 103 " --> pdb=" O SER g 45 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'f' and resid 201 through 205 removed outlier: 3.548A pdb=" N PHE f 81 " --> pdb=" O ILE f 88 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N VAL f 91 " --> pdb=" O ASN f 251 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASN f 251 " --> pdb=" O VAL f 91 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LEU f 252 " --> pdb=" O GLY f 264 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N GLY f 264 " --> pdb=" O LEU f 252 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N HIS f 254 " --> pdb=" O TYR f 262 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N TYR f 262 " --> pdb=" O HIS f 254 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'f' and resid 95 through 97 removed outlier: 5.668A pdb=" N ALA f 97 " --> pdb=" O VAL f 101 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N VAL f 101 " --> pdb=" O ALA f 97 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'f' and resid 110 through 113 removed outlier: 3.953A pdb=" N ILE f 112 " --> pdb=" O LEU f 116 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU f 116 " --> pdb=" O ILE f 112 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS f 177 " --> pdb=" O LEU f 117 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ILE f 187 " --> pdb=" O GLY f 199 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY f 199 " --> pdb=" O ILE f 187 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N TYR f 189 " --> pdb=" O LEU f 197 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU f 197 " --> pdb=" O TYR f 189 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'e' and resid 155 through 159 removed outlier: 3.572A pdb=" N ILE e 31 " --> pdb=" O GLY e 158 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N THR e 30 " --> pdb=" O ASP e 45 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'e' and resid 48 through 50 removed outlier: 7.137A pdb=" N ASN e 48 " --> pdb=" O ASN e 55 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'e' and resid 62 through 66 removed outlier: 6.671A pdb=" N ILE e 69 " --> pdb=" O CYS e 65 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ALA e 131 " --> pdb=" O VAL e 70 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N SER e 72 " --> pdb=" O ILE e 129 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL e 141 " --> pdb=" O GLU e 153 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER e 143 " --> pdb=" O GLU e 151 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLU e 151 " --> pdb=" O SER e 143 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'a' and resid 44 through 48 Processing sheet with id=AE5, first strand: chain 'a' and resid 75 through 76 removed outlier: 3.634A pdb=" N ALA a 150 " --> pdb=" O VAL a 83 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N TYR a 170 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'A' and resid 168 through 170 removed outlier: 3.850A pdb=" N ALA A 44 " --> pdb=" O THR A 169 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL A 52 " --> pdb=" O VAL A 45 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE A 234 " --> pdb=" O VAL A 227 " (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: 3.574A pdb=" N ILE A 75 " --> pdb=" O ILE A 79 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N ILE A 79 " --> pdb=" O ILE A 75 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N SER A 145 " --> pdb=" O SER A 153 " (cutoff:3.500A) removed outlier: 3.577A 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: 3.597A pdb=" N ALA B 46 " --> pdb=" O LEU B 35 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL B 43 " --> pdb=" O ILE B 214 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 71 through 75 Processing sheet with id=AF1, first strand: chain 'C' and resid 162 through 165 removed outlier: 4.450A pdb=" N THR C 215 " --> pdb=" O LYS C 228 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS C 228 " --> pdb=" O THR C 215 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ARG C 217 " --> pdb=" O TYR C 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR C 226 " --> pdb=" O ARG C 217 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 74 through 79 removed outlier: 3.734A pdb=" N THR C 158 " --> pdb=" O THR C 150 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 162 through 164 removed outlier: 3.620A pdb=" N VAL D 42 " --> pdb=" O VAL D 215 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU D 44 " --> pdb=" O THR D 213 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N THR D 213 " --> pdb=" O LEU D 44 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU D 211 " --> pdb=" O CYS D 46 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 65 through 66 removed outlier: 3.532A pdb=" N ALA D 136 " --> pdb=" O VAL D 72 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N SER D 132 " --> pdb=" O SER D 76 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N THR D 133 " --> pdb=" O THR D 150 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 169 through 172 removed outlier: 3.787A 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 68 removed outlier: 3.514A pdb=" N VAL E 68 " --> pdb=" O CYS E 76 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N SER E 79 " --> pdb=" O ALA E 141 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA E 141 " --> pdb=" O SER E 79 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N TYR E 165 " --> pdb=" O HIS E 157 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'F' and resid 158 through 161 removed outlier: 4.040A pdb=" N ILE F 213 " --> pdb=" O TYR F 225 " (cutoff:3.500A) removed outlier: 3.662A 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 64 removed outlier: 3.699A pdb=" N GLY F 71 " --> pdb=" O ILE F 135 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N SER F 73 " --> pdb=" O LEU F 133 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU F 133 " --> pdb=" O SER F 73 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASP F 138 " --> pdb=" O GLY F 141 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'F' and resid 63 through 64 removed outlier: 3.699A pdb=" N GLY F 71 " --> pdb=" O ILE F 135 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N SER F 73 " --> pdb=" O LEU F 133 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU F 133 " --> pdb=" O SER F 73 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU F 132 " --> pdb=" O PHE F 147 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'G' and resid 162 through 165 removed outlier: 3.835A pdb=" N GLU G 215 " --> pdb=" O VAL G 50 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ASP G 211 " --> pdb=" O ILE G 54 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'G' and resid 68 through 70 removed outlier: 3.835A pdb=" N SER G 135 " --> pdb=" O SER G 79 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLY G 140 " --> pdb=" O HIS G 147 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N HIS G 147 " --> pdb=" O GLY G 140 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'c' and resid 41 through 45 removed outlier: 3.729A pdb=" N VAL c 51 " --> pdb=" O VAL c 44 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER c 54 " --> pdb=" O GLU c 223 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU c 223 " --> pdb=" O SER c 54 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL c 226 " --> pdb=" O PHE c 233 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N PHE c 233 " --> pdb=" O VAL c 226 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'c' and resid 72 through 75 removed outlier: 3.845A pdb=" N ILE c 74 " --> pdb=" O ILE c 78 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ILE c 78 " --> pdb=" O ILE c 74 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU c 140 " --> pdb=" O THR c 156 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N LYS c 155 " --> pdb=" O VAL c 163 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL c 163 " --> pdb=" O LYS c 155 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'j' and resid 161 through 164 removed outlier: 3.591A pdb=" N ALA j 46 " --> pdb=" O LEU j 35 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL j 43 " --> pdb=" O ILE j 214 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'j' and resid 71 through 76 removed outlier: 3.671A pdb=" N SER j 133 " --> pdb=" O SER j 76 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'd' and resid 162 through 165 removed outlier: 3.509A pdb=" N ALA d 48 " --> pdb=" O GLU d 212 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR d 215 " --> pdb=" O LYS d 228 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ARG d 217 " --> pdb=" O TYR d 226 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N TYR d 226 " --> pdb=" O ARG d 217 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'd' and resid 66 through 68 removed outlier: 3.666A pdb=" N TYR d 67 " --> pdb=" O VAL d 75 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL d 75 " --> pdb=" O TYR d 67 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N THR d 158 " --> pdb=" O THR d 150 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'n' and resid 161 through 164 Processing sheet with id=AH1, first strand: chain 'n' and resid 71 through 76 removed outlier: 3.636A pdb=" N ALA n 136 " --> pdb=" O VAL n 72 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER n 132 " --> pdb=" O SER n 76 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LYS n 146 " --> pdb=" O GLY n 137 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N LEU n 147 " --> pdb=" O TRP n 159 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER n 157 " --> pdb=" O GLN n 149 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N SER n 158 " --> pdb=" O GLU m 60 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'm' and resid 169 through 172 removed outlier: 3.900A pdb=" N VAL m 46 " --> pdb=" O ILE m 222 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLN m 218 " --> pdb=" O VAL m 50 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'm' and resid 67 through 71 removed outlier: 6.032A pdb=" N ILE m 67 " --> pdb=" O MET m 78 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N MET m 78 " --> pdb=" O ILE m 67 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N GLU m 69 " --> pdb=" O CYS m 76 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N CYS m 76 " --> pdb=" O GLU m 69 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA m 77 " --> pdb=" O LEU m 143 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'l' and resid 160 through 161 removed outlier: 3.791A pdb=" N ILE l 213 " --> pdb=" O TYR l 225 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'l' and resid 70 through 75 Processing sheet with id=AH6, first strand: chain 'k' and resid 162 through 165 Processing sheet with id=AH7, first strand: chain 'k' and resid 68 through 70 removed outlier: 3.656A pdb=" N GLY k 75 " --> pdb=" O GLY k 139 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N TRP k 158 " --> pdb=" O MET k 150 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 183 through 186 removed outlier: 3.724A pdb=" N GLU H 184 " --> pdb=" O GLY H 175 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N GLY H 175 " --> pdb=" O GLU H 184 " (cutoff:3.500A) removed outlier: 7.920A pdb=" N ARG H 173 " --> pdb=" O PRO H 186 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N MET H 172 " --> pdb=" O CYS H 102 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N VAL H 146 " --> pdb=" O THR H 103 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LYS H 154 " --> pdb=" O VAL M 79 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N TYR M 77 " --> pdb=" O VAL H 156 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N VAL M 118 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N THR M 126 " --> pdb=" O ILE L 105 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE L 105 " --> pdb=" O THR M 126 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'L' and resid 126 through 129 removed outlier: 3.522A pdb=" N TYR L 127 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE L 105 " --> pdb=" O THR M 126 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N THR M 126 " --> pdb=" O ILE L 105 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N VAL M 118 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASP M 144 " --> pdb=" O VAL M 82 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'H' and resid 200 through 201 removed outlier: 3.514A pdb=" N GLU H 201 " --> pdb=" O PHE H 271 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N PHE H 271 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE H 306 " --> pdb=" O LYS H 350 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N MET H 352 " --> pdb=" O ILE H 306 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N PHE H 353 " --> pdb=" O ILE H 246 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU H 248 " --> pdb=" O PHE H 353 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N GLY H 245 " --> pdb=" O ARG H 373 " (cutoff:3.500A) removed outlier: 8.384A pdb=" N VAL H 375 " --> pdb=" O GLY H 245 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N LEU H 247 " --> pdb=" O VAL H 375 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'I' and resid 104 through 106 Processing sheet with id=AI3, first strand: chain 'I' and resid 108 through 113 removed outlier: 7.232A pdb=" N ILE I 119 " --> pdb=" O GLU I 110 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N ILE I 112 " --> pdb=" O HIS I 117 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N HIS I 117 " --> pdb=" O ILE I 112 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL I 130 " --> pdb=" O ALA I 118 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR I 128 " --> pdb=" O VAL I 120 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'I' and resid 279 through 281 removed outlier: 6.552A pdb=" N VAL I 279 " --> pdb=" O ILE I 325 " (cutoff:3.500A) removed outlier: 7.971A pdb=" N ALA I 327 " --> pdb=" O VAL I 279 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N ILE I 281 " --> pdb=" O ALA I 327 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N VAL I 219 " --> pdb=" O VAL I 324 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'J' and resid 93 through 97 removed outlier: 7.434A pdb=" N LYS J 83 " --> pdb=" O ILE J 78 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N ILE J 78 " --> pdb=" O LYS J 83 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N LEU J 85 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LEU J 115 " --> pdb=" O TYR J 71 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLY J 73 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLN J 111 " --> pdb=" O VAL J 75 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ARG J 112 " --> pdb=" O VAL J 125 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N VAL J 125 " --> pdb=" O ARG J 112 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N CYS J 114 " --> pdb=" O HIS J 123 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'J' and resid 139 through 141 removed outlier: 5.602A pdb=" N LYS J 209 " --> pdb=" O ILE J 244 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N PHE J 246 " --> pdb=" O LYS J 209 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ILE J 211 " --> pdb=" O PHE J 246 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ILE J 245 " --> pdb=" O ILE J 291 " (cutoff:3.500A) removed outlier: 8.236A pdb=" N ALA J 293 " --> pdb=" O ILE J 245 " (cutoff:3.500A) removed outlier: 7.634A pdb=" N MET J 247 " --> pdb=" O ALA J 293 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N GLY J 184 " --> pdb=" O ARG J 312 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N ILE J 314 " --> pdb=" O GLY J 184 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N ILE J 186 " --> pdb=" O ILE J 314 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'K' and resid 119 through 121 removed outlier: 3.554A pdb=" N VAL K 120 " --> pdb=" O GLY K 108 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N ILE K 109 " --> pdb=" O PRO K 102 " (cutoff:3.500A) removed outlier: 8.400A pdb=" N SER K 111 " --> pdb=" O LEU K 100 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N LEU K 100 " --> pdb=" O SER K 111 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASP K 148 " --> pdb=" O ALA K 138 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'K' and resid 233 through 236 removed outlier: 7.025A pdb=" N ALA K 233 " --> pdb=" O ILE K 268 " (cutoff:3.500A) removed outlier: 7.884A pdb=" N PHE K 270 " --> pdb=" O ALA K 233 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N ILE K 235 " --> pdb=" O PHE K 270 " (cutoff:3.500A) removed outlier: 7.648A pdb=" N ASP K 272 " --> pdb=" O ILE K 235 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N SER K 267 " --> pdb=" O LYS K 313 " (cutoff:3.500A) removed outlier: 8.289A pdb=" N ILE K 315 " --> pdb=" O SER K 267 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N ILE K 269 " --> pdb=" O ILE K 315 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N ALA K 317 " --> pdb=" O ILE K 269 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE K 271 " --> pdb=" O ALA K 317 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N VAL K 209 " --> pdb=" O MET K 316 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N GLY K 208 " --> pdb=" O ARG K 336 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N ILE K 338 " --> pdb=" O GLY K 208 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N LEU K 210 " --> pdb=" O ILE K 338 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI8 Processing sheet with id=AI9, first strand: chain 'L' and resid 243 through 247 removed outlier: 5.854A pdb=" N ILE L 244 " --> pdb=" O PHE L 279 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASP L 281 " --> pdb=" O ILE L 244 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N SER L 246 " --> pdb=" O ASP L 281 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLY L 217 " --> pdb=" O ARG L 345 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N VAL L 347 " --> pdb=" O GLY L 217 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N LEU L 219 " --> pdb=" O VAL L 347 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'M' and resid 242 through 247 removed outlier: 3.701A pdb=" N ASP M 281 " --> pdb=" O LEU M 246 " (cutoff:3.500A) removed outlier: 8.203A pdb=" N LEU M 324 " --> pdb=" O THR M 276 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N ILE M 278 " --> pdb=" O LEU M 324 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N ALA M 326 " --> pdb=" O ILE M 278 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ILE M 280 " --> pdb=" O ALA M 326 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N ALA M 218 " --> pdb=" O ALA M 325 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N GLY M 217 " --> pdb=" O ARG M 345 " (cutoff:3.500A) removed outlier: 7.843A pdb=" N ILE M 347 " --> pdb=" O GLY M 217 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N LEU M 219 " --> pdb=" O ILE M 347 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'N' and resid 714 through 715 Processing sheet with id=AJ3, first strand: chain 'O' and resid 347 through 350 removed outlier: 10.539A pdb=" N GLY O 339 " --> pdb=" O TYR P 357 " (cutoff:3.500A) removed outlier: 9.503A pdb=" N ARG P 359 " --> pdb=" O GLY O 339 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE O 341 " --> pdb=" O ARG P 359 " (cutoff:3.500A) removed outlier: 8.850A pdb=" N THR P 361 " --> pdb=" O ILE O 341 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'Q' and resid 389 through 390 removed outlier: 4.059A pdb=" N VAL Q 389 " --> pdb=" O TYR Q 398 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'R' and resid 347 through 349 Processing sheet with id=AJ6, first strand: chain 'S' and resid 401 through 403 removed outlier: 3.598A pdb=" N PHE S 442 " --> pdb=" O ASN S 437 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'U' and resid 154 through 156 removed outlier: 9.334A pdb=" N LEU U 121 " --> pdb=" O ILE U 90 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N TRP U 92 " --> pdb=" O LEU U 121 " (cutoff:3.500A) removed outlier: 8.911A pdb=" N VAL U 123 " --> pdb=" O TRP U 92 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N HIS U 94 " --> pdb=" O VAL U 123 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N LEU U 89 " --> pdb=" O GLY U 39 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N GLY U 39 " --> pdb=" O LEU U 89 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLY U 91 " --> pdb=" O ILE U 37 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N VAL U 34 " --> pdb=" O LEU U 54 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN U 50 " --> pdb=" O LEU U 38 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N ASP U 40 " --> pdb=" O VAL U 48 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL U 48 " --> pdb=" O ASP U 40 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N LYS U 7 " --> pdb=" O ILE U 46 " (cutoff:3.500A) removed outlier: 8.068A pdb=" N VAL U 48 " --> pdb=" O LYS U 7 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N THR U 9 " --> pdb=" O VAL U 48 " (cutoff:3.500A) removed outlier: 8.162A pdb=" N ASN U 50 " --> pdb=" O THR U 9 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N VAL U 8 " --> pdb=" O THR U 160 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'U' and resid 57 through 58 removed outlier: 3.768A pdb=" N GLU U 57 " --> pdb=" O PHE U 67 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'V' and resid 62 through 64 removed outlier: 3.703A pdb=" N VAL V 63 " --> pdb=" O THR V 26 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ASP V 202 " --> pdb=" O VAL V 27 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE V 29 " --> pdb=" O ASP V 202 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'V' and resid 68 through 71 removed outlier: 4.345A pdb=" N MET V 50 " --> pdb=" O MET V 71 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N TYR V 108 " --> pdb=" O GLY V 51 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLY V 106 " --> pdb=" O MET V 53 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL V 137 " --> pdb=" O VAL V 105 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL V 139 " --> pdb=" O TRP V 107 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'W' and resid 60 through 66 removed outlier: 4.999A pdb=" N VAL W 61 " --> pdb=" O SER W 53 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N SER W 53 " --> pdb=" O VAL W 61 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N PHE W 65 " --> pdb=" O VAL W 49 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N VAL W 49 " --> pdb=" O PHE W 65 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N GLU W 4 " --> pdb=" O THR W 48 " (cutoff:3.500A) removed outlier: 8.392A pdb=" N GLY W 50 " --> pdb=" O GLU W 4 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N THR W 6 " --> pdb=" O GLY W 50 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILE W 52 " --> pdb=" O THR W 6 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N LEU W 8 " --> pdb=" O ILE W 52 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N ALA W 5 " --> pdb=" O ARG W 109 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL W 111 " --> pdb=" O ALA W 5 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N VAL W 7 " --> pdb=" O VAL W 111 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N PHE W 113 " --> pdb=" O VAL W 7 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N VAL W 9 " --> pdb=" O PHE W 113 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLN W 108 " --> pdb=" O ALA W 138 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N ASP W 140 " --> pdb=" O GLN W 108 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N ILE W 110 " --> pdb=" O ASP W 140 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N ILE W 142 " --> pdb=" O ILE W 110 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N ALA W 112 " --> pdb=" O ILE W 142 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU W 172 " --> pdb=" O ILE W 141 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'X' and resid 35 through 36 removed outlier: 3.558A pdb=" N LYS X 36 " --> pdb=" O ASP X 47 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'Z' and resid 915 through 916 removed outlier: 7.767A pdb=" N VAL Z 981 " --> pdb=" O LEU Z 916 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK4 4206 hydrogen bonds defined for protein. 12054 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 43.83 Time building geometry restraints manager: 31.54 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: 35140 1.34 - 1.46: 23189 1.46 - 1.58: 49070 1.58 - 1.70: 0 1.70 - 1.82: 651 Bond restraints: 108050 Sorted by residual: bond pdb=" C ALA M 274 " pdb=" N PRO M 275 " ideal model delta sigma weight residual 1.334 1.578 -0.244 2.34e-02 1.83e+03 1.09e+02 bond pdb=" C GLU Z 468 " pdb=" N PRO Z 469 " ideal model delta sigma weight residual 1.334 1.486 -0.152 2.34e-02 1.83e+03 4.21e+01 bond pdb=" C MET N 217 " pdb=" N PRO N 218 " ideal model delta sigma weight residual 1.334 1.437 -0.103 2.34e-02 1.83e+03 1.95e+01 bond pdb=" C ASN W 58 " pdb=" N PRO W 59 " ideal model delta sigma weight residual 1.334 1.413 -0.079 2.34e-02 1.83e+03 1.14e+01 bond pdb=" C PHE W 21 " pdb=" N PRO W 22 " ideal model delta sigma weight residual 1.334 1.398 -0.064 2.34e-02 1.83e+03 7.41e+00 ... (remaining 108045 not shown) Histogram of bond angle deviations from ideal: 99.97 - 106.79: 2305 106.79 - 113.60: 59915 113.60 - 120.42: 42613 120.42 - 127.24: 40336 127.24 - 134.05: 819 Bond angle restraints: 145988 Sorted by residual: angle pdb=" N VAL S 477 " pdb=" CA VAL S 477 " pdb=" C VAL S 477 " ideal model delta sigma weight residual 111.91 123.19 -11.28 8.90e-01 1.26e+00 1.61e+02 angle pdb=" C VAL S 477 " pdb=" N SER S 478 " pdb=" CA SER S 478 " ideal model delta sigma weight residual 123.11 113.00 10.11 1.42e+00 4.96e-01 5.07e+01 angle pdb=" CA VAL S 477 " pdb=" C VAL S 477 " pdb=" N SER S 478 " ideal model delta sigma weight residual 117.72 123.18 -5.46 1.08e+00 8.57e-01 2.56e+01 angle pdb=" C PHE N 896 " pdb=" CA PHE N 896 " pdb=" CB PHE N 896 " ideal model delta sigma weight residual 116.34 109.91 6.43 1.40e+00 5.10e-01 2.11e+01 angle pdb=" C ARG N 873 " pdb=" N ILE N 874 " pdb=" CA ILE N 874 " ideal model delta sigma weight residual 121.97 129.90 -7.93 1.80e+00 3.09e-01 1.94e+01 ... (remaining 145983 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.88: 64535 16.88 - 33.76: 770 33.76 - 50.64: 329 50.64 - 67.53: 58 67.53 - 84.41: 15 Dihedral angle restraints: 65707 sinusoidal: 26474 harmonic: 39233 Sorted by residual: dihedral pdb=" CA LEU Z 255 " pdb=" C LEU Z 255 " pdb=" N LEU Z 256 " pdb=" CA LEU Z 256 " ideal model delta harmonic sigma weight residual 180.00 150.91 29.09 0 5.00e+00 4.00e-02 3.38e+01 dihedral pdb=" CA TYR I 256 " pdb=" C TYR I 256 " pdb=" N LEU I 257 " pdb=" CA LEU I 257 " ideal model delta harmonic sigma weight residual 180.00 150.96 29.04 0 5.00e+00 4.00e-02 3.37e+01 dihedral pdb=" CA GLU R 80 " pdb=" C GLU R 80 " pdb=" N HIS R 81 " pdb=" CA HIS R 81 " ideal model delta harmonic sigma weight residual 180.00 153.35 26.65 0 5.00e+00 4.00e-02 2.84e+01 ... (remaining 65704 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.062: 14861 0.062 - 0.124: 1690 0.124 - 0.186: 35 0.186 - 0.248: 2 0.248 - 0.310: 3 Chirality restraints: 16591 Sorted by residual: chirality pdb=" CA VAL S 477 " pdb=" N VAL S 477 " pdb=" C VAL S 477 " pdb=" CB VAL S 477 " both_signs ideal model delta sigma weight residual False 2.44 2.13 0.31 2.00e-01 2.50e+01 2.41e+00 chirality pdb=" CB VAL K 421 " pdb=" CA VAL K 421 " pdb=" CG1 VAL K 421 " pdb=" CG2 VAL K 421 " both_signs ideal model delta sigma weight residual False -2.63 -2.35 -0.28 2.00e-01 2.50e+01 1.99e+00 chirality pdb=" CA TYR V 61 " pdb=" N TYR V 61 " pdb=" C TYR V 61 " pdb=" CB TYR V 61 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.26 2.00e-01 2.50e+01 1.63e+00 ... (remaining 16588 not shown) Planarity restraints: 18799 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN 5 113 " -0.051 5.00e-02 4.00e+02 7.79e-02 9.71e+00 pdb=" N PRO 5 114 " 0.135 5.00e-02 4.00e+02 pdb=" CA PRO 5 114 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO 5 114 " -0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY 3 106 " 0.050 5.00e-02 4.00e+02 7.61e-02 9.27e+00 pdb=" N PRO 3 107 " -0.132 5.00e-02 4.00e+02 pdb=" CA PRO 3 107 " 0.040 5.00e-02 4.00e+02 pdb=" CD PRO 3 107 " 0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL N 891 " -0.039 5.00e-02 4.00e+02 5.83e-02 5.44e+00 pdb=" N PRO N 892 " 0.101 5.00e-02 4.00e+02 pdb=" CA PRO N 892 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO N 892 " -0.032 5.00e-02 4.00e+02 ... (remaining 18796 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 1144 2.65 - 3.22: 96627 3.22 - 3.78: 153362 3.78 - 4.34: 220916 4.34 - 4.90: 354989 Nonbonded interactions: 827038 Sorted by model distance: nonbonded pdb=" O ASN U 222 " pdb=" ND1 HIS U 223 " model vdw 2.093 2.520 nonbonded pdb=" O LEU S 93 " pdb=" OG SER S 98 " model vdw 2.200 2.440 nonbonded pdb=" O GLN A 126 " pdb=" OG1 THR A 129 " model vdw 2.207 2.440 nonbonded pdb=" O SER E 35 " pdb=" OG SER E 79 " model vdw 2.211 2.440 nonbonded pdb=" O VAL B 32 " pdb=" OG SER B 76 " model vdw 2.211 2.440 ... (remaining 827033 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' and resid 34 through 262) } 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' and resid 4 through 234) selection = chain 'l' } ncs_group { reference = chain 'G' selection = chain 'k' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.890 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 13.220 Check model and map are aligned: 1.220 Set scattering table: 0.750 Process input model: 207.530 Find NCS groups from input model: 6.290 Set up NCS constraints: 0.510 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:2.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 233.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7240 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 108050 Z= 0.112 Angle : 0.435 11.282 145988 Z= 0.251 Chirality : 0.039 0.310 16591 Planarity : 0.003 0.078 18799 Dihedral : 7.352 84.406 40468 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.25 % Allowed : 6.38 % Favored : 93.36 % Rotamer: Outliers : 0.07 % Allowed : 0.13 % Favored : 99.80 % 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: -3.38 (0.06), residues: 13392 helix: -3.44 (0.04), residues: 5086 sheet: -1.04 (0.10), residues: 1887 loop : -1.42 (0.07), residues: 6419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP T 226 HIS 0.005 0.000 HIS V 111 PHE 0.019 0.001 PHE R 329 TYR 0.024 0.001 TYR K 427 ARG 0.005 0.000 ARG J 43 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4363 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 4355 time to evaluate : 9.483 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 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 44 TYR cc_start: 0.8177 (t80) cc_final: 0.7483 (t80) REVERT: 1 79 GLN cc_start: 0.8237 (tt0) cc_final: 0.7749 (tp40) REVERT: 1 96 THR cc_start: 0.9392 (m) cc_final: 0.8956 (p) REVERT: 1 104 LEU cc_start: 0.9264 (mt) cc_final: 0.8515 (tt) REVERT: 1 118 VAL cc_start: 0.8890 (t) cc_final: 0.8652 (p) REVERT: 1 175 LYS cc_start: 0.8536 (ttmt) cc_final: 0.8157 (ttpp) REVERT: 2 110 GLN cc_start: 0.8510 (tp40) cc_final: 0.7952 (tm-30) REVERT: 2 148 THR cc_start: 0.8430 (t) cc_final: 0.7829 (t) REVERT: 2 206 VAL cc_start: 0.8640 (t) cc_final: 0.8376 (t) REVERT: 3 12 VAL cc_start: 0.8926 (t) cc_final: 0.8546 (t) REVERT: 3 33 SER cc_start: 0.9006 (p) cc_final: 0.8448 (t) REVERT: 3 59 ASP cc_start: 0.9315 (m-30) cc_final: 0.8955 (t0) REVERT: 3 74 TYR cc_start: 0.7570 (t80) cc_final: 0.7306 (t80) REVERT: 3 78 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7017 (mp0) REVERT: 3 144 ASP cc_start: 0.9112 (p0) cc_final: 0.8860 (p0) REVERT: 3 149 MET cc_start: 0.8900 (mmm) cc_final: 0.8406 (mmm) REVERT: 3 157 ASN cc_start: 0.8484 (m-40) cc_final: 0.8056 (t0) REVERT: 3 159 GLU cc_start: 0.8245 (tt0) cc_final: 0.8041 (tp30) REVERT: 3 172 LEU cc_start: 0.8984 (mt) cc_final: 0.8677 (tp) REVERT: 4 27 VAL cc_start: 0.8844 (t) cc_final: 0.8595 (t) REVERT: 4 128 LEU cc_start: 0.7962 (mt) cc_final: 0.7424 (mt) REVERT: 4 140 THR cc_start: 0.9502 (p) cc_final: 0.9275 (t) REVERT: 4 148 TYR cc_start: 0.9116 (t80) cc_final: 0.8875 (t80) REVERT: 4 162 LYS cc_start: 0.8958 (tttt) cc_final: 0.8685 (mmtt) REVERT: 5 107 LYS cc_start: 0.9168 (mttt) cc_final: 0.8781 (mtmm) REVERT: 5 127 CYS cc_start: 0.8115 (m) cc_final: 0.6643 (m) REVERT: 5 141 HIS cc_start: 0.7886 (t-90) cc_final: 0.7680 (t-90) REVERT: 5 163 TYR cc_start: 0.8628 (t80) cc_final: 0.8088 (t80) REVERT: 5 174 THR cc_start: 0.7643 (t) cc_final: 0.6769 (t) REVERT: 5 179 TYR cc_start: 0.7450 (t80) cc_final: 0.7189 (t80) REVERT: 5 182 LYS cc_start: 0.8567 (tttt) cc_final: 0.8169 (tppt) REVERT: 5 197 LEU cc_start: 0.8317 (tp) cc_final: 0.7482 (tp) REVERT: 6 49 ILE cc_start: 0.9194 (pt) cc_final: 0.8660 (mp) REVERT: 6 151 GLU cc_start: 0.7804 (tp30) cc_final: 0.7148 (tp30) REVERT: 6 225 ILE cc_start: 0.8033 (mt) cc_final: 0.6813 (pt) REVERT: 6 229 ASP cc_start: 0.9208 (m-30) cc_final: 0.8910 (p0) REVERT: 7 45 ILE cc_start: 0.9539 (pt) cc_final: 0.9244 (mp) REVERT: 7 86 ILE cc_start: 0.8518 (mt) cc_final: 0.8232 (mp) REVERT: 7 89 ASP cc_start: 0.8582 (t0) cc_final: 0.8246 (t0) REVERT: 7 90 ILE cc_start: 0.9145 (mm) cc_final: 0.8848 (mm) REVERT: 7 96 ILE cc_start: 0.9618 (mt) cc_final: 0.9382 (tt) REVERT: 7 179 PHE cc_start: 0.7499 (t80) cc_final: 0.6902 (t80) REVERT: b 44 TYR cc_start: 0.8145 (t80) cc_final: 0.7792 (t80) REVERT: b 51 ASP cc_start: 0.7587 (t0) cc_final: 0.7154 (p0) REVERT: b 63 CYS cc_start: 0.8450 (m) cc_final: 0.6804 (m) REVERT: b 104 LEU cc_start: 0.9093 (mt) cc_final: 0.7994 (mt) REVERT: b 105 CYS cc_start: 0.8381 (m) cc_final: 0.7938 (t) REVERT: b 118 VAL cc_start: 0.8844 (t) cc_final: 0.8573 (t) REVERT: b 165 MET cc_start: 0.8134 (mtp) cc_final: 0.7001 (ttm) REVERT: b 172 ASP cc_start: 0.8980 (m-30) cc_final: 0.8628 (m-30) REVERT: b 194 MET cc_start: 0.6915 (mtt) cc_final: 0.6438 (mtt) REVERT: h 7 ILE cc_start: 0.8695 (mt) cc_final: 0.8363 (tt) REVERT: h 11 ILE cc_start: 0.8969 (pt) cc_final: 0.8457 (mm) REVERT: h 59 ASP cc_start: 0.8959 (m-30) cc_final: 0.8563 (t0) REVERT: h 66 MET cc_start: 0.9455 (ttp) cc_final: 0.8550 (tpp) REVERT: h 79 GLU cc_start: 0.8448 (mt-10) cc_final: 0.8211 (mm-30) REVERT: h 88 THR cc_start: 0.9307 (m) cc_final: 0.9052 (p) REVERT: h 91 VAL cc_start: 0.9236 (t) cc_final: 0.9028 (t) REVERT: h 137 ILE cc_start: 0.8992 (mm) cc_final: 0.8573 (mm) REVERT: h 144 ASP cc_start: 0.8652 (p0) cc_final: 0.8291 (p0) REVERT: h 157 ASN cc_start: 0.7925 (m-40) cc_final: 0.7602 (m-40) REVERT: h 172 LEU cc_start: 0.9424 (mt) cc_final: 0.8994 (mt) REVERT: g 4 ILE cc_start: 0.7846 (mm) cc_final: 0.6938 (mm) REVERT: g 46 PHE cc_start: 0.8206 (p90) cc_final: 0.7731 (p90) REVERT: g 61 GLN cc_start: 0.9198 (tt0) cc_final: 0.8618 (tm-30) REVERT: g 140 THR cc_start: 0.9575 (p) cc_final: 0.9125 (t) REVERT: g 152 MET cc_start: 0.8076 (ttm) cc_final: 0.7534 (ttm) REVERT: g 159 ASP cc_start: 0.9031 (m-30) cc_final: 0.8674 (t70) REVERT: g 183 ILE cc_start: 0.8570 (mt) cc_final: 0.8087 (mm) REVERT: f 110 ILE cc_start: 0.9392 (mt) cc_final: 0.8488 (tt) REVERT: f 119 THR cc_start: 0.9003 (p) cc_final: 0.8526 (p) REVERT: f 128 GLN cc_start: 0.9417 (mt0) cc_final: 0.8817 (mt0) REVERT: f 159 SER cc_start: 0.9432 (m) cc_final: 0.9169 (p) REVERT: f 176 ILE cc_start: 0.9089 (mm) cc_final: 0.8664 (tt) REVERT: f 219 TYR cc_start: 0.8054 (t80) cc_final: 0.7534 (t80) REVERT: f 234 ARG cc_start: 0.8367 (mtm-85) cc_final: 0.8124 (mtm-85) REVERT: f 261 ILE cc_start: 0.8422 (mt) cc_final: 0.8183 (mm) REVERT: f 272 PHE cc_start: 0.8519 (t80) cc_final: 0.8146 (t80) REVERT: e 79 ASP cc_start: 0.7562 (m-30) cc_final: 0.6418 (t0) REVERT: e 101 LYS cc_start: 0.8555 (mttt) cc_final: 0.8112 (mmtm) REVERT: e 117 TYR cc_start: 0.8192 (t80) cc_final: 0.7589 (t80) REVERT: a 43 SER cc_start: 0.8053 (m) cc_final: 0.7600 (m) REVERT: a 97 GLU cc_start: 0.8590 (tt0) cc_final: 0.8116 (tt0) REVERT: a 135 GLN cc_start: 0.8739 (mt0) cc_final: 0.8512 (mm-40) REVERT: a 179 PHE cc_start: 0.7051 (t80) cc_final: 0.6676 (t80) REVERT: a 221 ASP cc_start: 0.8807 (t0) cc_final: 0.8443 (t0) REVERT: a 230 LEU cc_start: 0.9119 (tt) cc_final: 0.8673 (tp) REVERT: A 43 LEU cc_start: 0.9172 (tt) cc_final: 0.8875 (tt) REVERT: A 89 ASP cc_start: 0.9174 (m-30) cc_final: 0.8475 (t0) REVERT: A 114 CYS cc_start: 0.8153 (t) cc_final: 0.7731 (t) REVERT: A 121 MET cc_start: 0.8268 (mmm) cc_final: 0.8045 (mmt) REVERT: A 124 LEU cc_start: 0.9028 (mt) cc_final: 0.8804 (pp) REVERT: A 128 TYR cc_start: 0.8677 (m-10) cc_final: 0.8453 (m-80) REVERT: A 143 PHE cc_start: 0.8556 (m-80) cc_final: 0.8071 (m-10) REVERT: A 150 LEU cc_start: 0.8910 (mt) cc_final: 0.8454 (mt) REVERT: A 156 LYS cc_start: 0.9084 (tttt) cc_final: 0.8634 (ttmm) REVERT: A 184 ASN cc_start: 0.9407 (m-40) cc_final: 0.9052 (p0) REVERT: A 201 LYS cc_start: 0.9064 (mttt) cc_final: 0.8383 (mmmt) REVERT: A 205 PHE cc_start: 0.7294 (m-10) cc_final: 0.6708 (m-10) REVERT: B 23 TYR cc_start: 0.8441 (m-10) cc_final: 0.7237 (m-80) REVERT: B 61 LEU cc_start: 0.8913 (tp) cc_final: 0.8709 (tp) REVERT: B 130 PHE cc_start: 0.7744 (m-80) cc_final: 0.7229 (m-10) REVERT: B 134 LEU cc_start: 0.9109 (mt) cc_final: 0.8632 (tp) REVERT: B 156 TYR cc_start: 0.8797 (p90) cc_final: 0.8539 (p90) REVERT: B 180 ASN cc_start: 0.8663 (t0) cc_final: 0.8301 (t0) REVERT: B 183 LEU cc_start: 0.6474 (mt) cc_final: 0.6042 (mt) REVERT: B 213 ILE cc_start: 0.8216 (pt) cc_final: 0.7867 (pt) REVERT: B 239 THR cc_start: 0.7451 (m) cc_final: 0.7105 (t) REVERT: C 51 LYS cc_start: 0.8305 (tttt) cc_final: 0.8102 (tptp) REVERT: C 114 ARG cc_start: 0.8973 (tpt170) cc_final: 0.8309 (tpp80) REVERT: C 129 ARG cc_start: 0.8515 (ptt-90) cc_final: 0.7304 (ptp-170) REVERT: C 135 PHE cc_start: 0.9162 (m-80) cc_final: 0.8573 (m-80) REVERT: C 191 GLU cc_start: 0.9254 (mt-10) cc_final: 0.8954 (tp30) REVERT: D 39 LYS cc_start: 0.8622 (mttt) cc_final: 0.8153 (tptp) REVERT: D 88 LYS cc_start: 0.9431 (mmtt) cc_final: 0.8620 (tppp) REVERT: D 112 TYR cc_start: 0.8331 (t80) cc_final: 0.7952 (t80) REVERT: D 133 THR cc_start: 0.7877 (p) cc_final: 0.7622 (p) REVERT: D 220 ASP cc_start: 0.7413 (t0) cc_final: 0.7210 (t70) REVERT: E 40 ILE cc_start: 0.8777 (mt) cc_final: 0.8311 (mm) REVERT: E 48 LEU cc_start: 0.8680 (mt) cc_final: 0.8413 (tt) REVERT: E 109 VAL cc_start: 0.9090 (t) cc_final: 0.8822 (t) REVERT: E 110 GLU cc_start: 0.8902 (tt0) cc_final: 0.8594 (tp30) REVERT: E 118 ASP cc_start: 0.8590 (m-30) cc_final: 0.8170 (m-30) REVERT: E 164 PHE cc_start: 0.7782 (p90) cc_final: 0.4206 (p90) REVERT: E 170 LYS cc_start: 0.8500 (tptt) cc_final: 0.8216 (tppt) REVERT: E 233 ASN cc_start: 0.8088 (m-40) cc_final: 0.7691 (m-40) REVERT: F 23 GLU cc_start: 0.9109 (mt-10) cc_final: 0.8886 (mp0) REVERT: F 62 LYS cc_start: 0.8221 (mmtt) cc_final: 0.7343 (mptt) REVERT: F 87 TYR cc_start: 0.9057 (t80) cc_final: 0.8499 (t80) REVERT: F 88 LEU cc_start: 0.9561 (mt) cc_final: 0.9152 (tp) REVERT: F 148 GLN cc_start: 0.8702 (mt0) cc_final: 0.8124 (mp10) REVERT: F 152 ASN cc_start: 0.8062 (t0) cc_final: 0.7021 (t0) REVERT: F 156 LEU cc_start: 0.8071 (mt) cc_final: 0.7621 (mm) REVERT: G 89 VAL cc_start: 0.8881 (t) cc_final: 0.8397 (t) REVERT: G 90 ASN cc_start: 0.8962 (m-40) cc_final: 0.8676 (m110) REVERT: G 127 ASN cc_start: 0.9110 (t0) cc_final: 0.8501 (m110) REVERT: G 179 LEU cc_start: 0.8533 (mp) cc_final: 0.8326 (pp) REVERT: G 181 ASP cc_start: 0.9031 (m-30) cc_final: 0.8481 (p0) REVERT: G 225 ASN cc_start: 0.8954 (m-40) cc_final: 0.8718 (m-40) REVERT: c 12 ASP cc_start: 0.9154 (m-30) cc_final: 0.8787 (p0) REVERT: c 35 ASN cc_start: 0.8172 (m-40) cc_final: 0.7683 (m-40) REVERT: c 42 LEU cc_start: 0.8879 (tt) cc_final: 0.8535 (tp) REVERT: c 48 ASP cc_start: 0.9125 (m-30) cc_final: 0.8660 (p0) REVERT: c 70 TYR cc_start: 0.5593 (m-80) cc_final: 0.5326 (m-10) REVERT: c 88 ASP cc_start: 0.8761 (m-30) cc_final: 0.8283 (t70) REVERT: c 91 ASN cc_start: 0.9032 (t0) cc_final: 0.8777 (m110) REVERT: c 103 PHE cc_start: 0.8616 (t80) cc_final: 0.8226 (t80) REVERT: j 18 LEU cc_start: 0.6653 (mt) cc_final: 0.6360 (tp) REVERT: j 38 LYS cc_start: 0.9166 (ttpt) cc_final: 0.8788 (ttpp) REVERT: j 82 TYR cc_start: 0.8990 (t80) cc_final: 0.8308 (t80) REVERT: j 118 MET cc_start: 0.8836 (mmm) cc_final: 0.8620 (tpp) REVERT: j 140 ASP cc_start: 0.7518 (t0) cc_final: 0.7314 (t70) REVERT: j 148 TYR cc_start: 0.8592 (m-80) cc_final: 0.8340 (m-10) REVERT: j 156 TYR cc_start: 0.8746 (p90) cc_final: 0.8469 (p90) REVERT: d 59 GLN cc_start: 0.6852 (mt0) cc_final: 0.6415 (pp30) REVERT: d 64 GLU cc_start: 0.8515 (pm20) cc_final: 0.8243 (mp0) REVERT: d 71 ASP cc_start: 0.8980 (m-30) cc_final: 0.8486 (m-30) REVERT: d 100 LYS cc_start: 0.8833 (mtpt) cc_final: 0.8397 (tttp) REVERT: d 105 ASP cc_start: 0.8495 (m-30) cc_final: 0.8178 (t0) REVERT: d 135 PHE cc_start: 0.8334 (m-80) cc_final: 0.8117 (m-80) REVERT: d 199 LYS cc_start: 0.8439 (mttt) cc_final: 0.8151 (mmtp) REVERT: d 209 ASP cc_start: 0.8274 (p0) cc_final: 0.7501 (p0) REVERT: n 108 TYR cc_start: 0.8514 (t80) cc_final: 0.8159 (t80) REVERT: n 109 LEU cc_start: 0.9470 (tp) cc_final: 0.9131 (tp) REVERT: n 116 VAL cc_start: 0.9630 (t) cc_final: 0.9299 (p) REVERT: n 146 LYS cc_start: 0.8529 (mttt) cc_final: 0.7725 (mttp) REVERT: n 218 ASP cc_start: 0.6786 (t0) cc_final: 0.6046 (t0) REVERT: m 202 LYS cc_start: 0.9255 (tttt) cc_final: 0.8693 (tptp) REVERT: l 10 THR cc_start: 0.6354 (t) cc_final: 0.6152 (t) REVERT: l 41 ASN cc_start: 0.8450 (m-40) cc_final: 0.8202 (p0) REVERT: l 144 LEU cc_start: 0.9389 (tt) cc_final: 0.8858 (tp) REVERT: l 169 LYS cc_start: 0.9404 (tttt) cc_final: 0.9049 (ttmm) REVERT: l 215 ILE cc_start: 0.9406 (tt) cc_final: 0.8305 (mp) REVERT: l 226 ASP cc_start: 0.7964 (m-30) cc_final: 0.7562 (p0) REVERT: k 22 PHE cc_start: 0.7236 (m-80) cc_final: 0.6843 (m-80) REVERT: k 47 VAL cc_start: 0.9022 (t) cc_final: 0.8795 (p) REVERT: k 67 ILE cc_start: 0.9408 (mt) cc_final: 0.9199 (mt) REVERT: k 94 GLU cc_start: 0.8878 (mt-10) cc_final: 0.8448 (tm-30) REVERT: k 95 GLU cc_start: 0.8926 (mm-30) cc_final: 0.7537 (mm-30) REVERT: k 152 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8530 (mp0) REVERT: k 202 LEU cc_start: 0.9107 (mt) cc_final: 0.8607 (tt) REVERT: H 164 SER cc_start: 0.7965 (m) cc_final: 0.7627 (t) REVERT: H 184 GLU cc_start: 0.7322 (mm-30) cc_final: 0.6291 (mt-10) REVERT: H 197 MET cc_start: 0.8853 (mmm) cc_final: 0.8557 (mmm) REVERT: H 216 ASP cc_start: 0.7623 (m-30) cc_final: 0.6940 (p0) REVERT: H 280 VAL cc_start: 0.5902 (t) cc_final: 0.5475 (t) REVERT: H 290 MET cc_start: 0.8245 (mmm) cc_final: 0.7562 (tpp) REVERT: H 297 MET cc_start: 0.7632 (mtm) cc_final: 0.7223 (mtm) REVERT: H 312 ASP cc_start: 0.5938 (p0) cc_final: 0.5428 (p0) REVERT: H 330 GLN cc_start: 0.8810 (pt0) cc_final: 0.8473 (pm20) REVERT: H 365 LEU cc_start: 0.7475 (tp) cc_final: 0.7046 (mt) REVERT: H 387 ASN cc_start: 0.8802 (m-40) cc_final: 0.8523 (p0) REVERT: H 409 ARG cc_start: 0.8644 (ttt180) cc_final: 0.8420 (tpt90) REVERT: I 102 ASN cc_start: 0.8920 (m-40) cc_final: 0.8312 (t0) REVERT: I 103 PRO cc_start: 0.7915 (Cg_exo) cc_final: 0.7196 (Cg_endo) REVERT: I 137 ASP cc_start: 0.8035 (m-30) cc_final: 0.7816 (p0) REVERT: I 211 MET cc_start: 0.3742 (mtt) cc_final: 0.3393 (tpt) REVERT: I 222 TYR cc_start: 0.8074 (t80) cc_final: 0.7624 (t80) REVERT: I 256 TYR cc_start: 0.7821 (t80) cc_final: 0.6955 (t80) REVERT: I 278 ILE cc_start: 0.4656 (mt) cc_final: 0.3438 (mt) REVERT: I 381 VAL cc_start: 0.3650 (t) cc_final: 0.3302 (p) REVERT: I 404 LEU cc_start: 0.7667 (tp) cc_final: 0.7106 (tp) REVERT: I 409 MET cc_start: 0.7171 (ttp) cc_final: 0.6091 (mpp) REVERT: I 436 TYR cc_start: 0.5193 (OUTLIER) cc_final: 0.4287 (p90) REVERT: J 41 VAL cc_start: 0.8644 (p) cc_final: 0.8092 (m) REVERT: J 71 TYR cc_start: 0.8305 (m-80) cc_final: 0.7797 (m-10) REVERT: J 74 GLU cc_start: 0.9000 (mt-10) cc_final: 0.8569 (mm-30) REVERT: J 138 MET cc_start: 0.1855 (mtm) cc_final: 0.1651 (pmm) REVERT: J 212 ARG cc_start: 0.6825 (mtt-85) cc_final: 0.5729 (mmm-85) REVERT: J 228 ARG cc_start: 0.8157 (ttt180) cc_final: 0.7396 (ttp80) REVERT: J 232 GLU cc_start: 0.8877 (tp30) cc_final: 0.8462 (pt0) REVERT: J 247 MET cc_start: 0.6943 (mmm) cc_final: 0.6616 (mmm) REVERT: J 271 THR cc_start: 0.7841 (m) cc_final: 0.7525 (p) REVERT: J 292 MET cc_start: 0.5772 (mtm) cc_final: 0.4888 (ptm) REVERT: J 350 MET cc_start: 0.2704 (mtm) cc_final: 0.2230 (mmp) REVERT: K 51 LEU cc_start: 0.8926 (mt) cc_final: 0.8532 (mp) REVERT: K 77 ARG cc_start: 0.8679 (ttp-110) cc_final: 0.8155 (mtm110) REVERT: K 94 LEU cc_start: 0.7638 (mt) cc_final: 0.7343 (mt) REVERT: K 118 TYR cc_start: 0.8237 (m-80) cc_final: 0.7619 (m-80) REVERT: K 121 ARG cc_start: 0.8680 (mtt-85) cc_final: 0.8409 (mtp-110) REVERT: K 135 MET cc_start: 0.8454 (tpp) cc_final: 0.8134 (tpp) REVERT: K 137 VAL cc_start: 0.8879 (m) cc_final: 0.8624 (p) REVERT: K 144 ASN cc_start: 0.9083 (m-40) cc_final: 0.8522 (m-40) REVERT: K 146 LEU cc_start: 0.8959 (tt) cc_final: 0.8675 (tt) REVERT: K 196 ASP cc_start: 0.9432 (m-30) cc_final: 0.8915 (t0) REVERT: K 238 ASN cc_start: 0.8275 (m-40) cc_final: 0.7878 (m-40) REVERT: K 262 ARG cc_start: 0.9285 (ttt180) cc_final: 0.8708 (tpp80) REVERT: K 270 PHE cc_start: 0.8495 (t80) cc_final: 0.8186 (t80) REVERT: K 271 ILE cc_start: 0.8526 (mt) cc_final: 0.8016 (mm) REVERT: K 297 ILE cc_start: 0.9163 (mt) cc_final: 0.8852 (pt) REVERT: K 348 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7566 (pp20) REVERT: K 370 SER cc_start: 0.7519 (t) cc_final: 0.7262 (p) REVERT: K 424 PHE cc_start: 0.4782 (m-80) cc_final: 0.4074 (m-80) REVERT: L 127 TYR cc_start: 0.8692 (m-80) cc_final: 0.8450 (m-10) REVERT: L 308 LEU cc_start: 0.9634 (tp) cc_final: 0.9430 (tp) REVERT: L 376 PHE cc_start: 0.7559 (m-10) cc_final: 0.7276 (m-80) REVERT: L 381 LYS cc_start: 0.9102 (mttt) cc_final: 0.8698 (tptt) REVERT: L 405 ASP cc_start: 0.8414 (m-30) cc_final: 0.7982 (t70) REVERT: M 53 HIS cc_start: 0.8929 (t70) cc_final: 0.8652 (m90) REVERT: M 56 ASN cc_start: 0.8387 (m-40) cc_final: 0.8086 (m-40) REVERT: M 126 THR cc_start: 0.8052 (m) cc_final: 0.7774 (m) REVERT: M 143 ASN cc_start: 0.9244 (t0) cc_final: 0.9039 (m-40) REVERT: M 151 ASP cc_start: 0.6760 (m-30) cc_final: 0.6500 (p0) REVERT: M 158 THR cc_start: 0.8835 (p) cc_final: 0.8449 (t) REVERT: M 245 LYS cc_start: 0.8109 (ttpp) cc_final: 0.7883 (tptt) REVERT: M 345 ARG cc_start: 0.4956 (tpp80) cc_final: 0.4368 (ttm110) REVERT: M 400 MET cc_start: 0.4992 (mmm) cc_final: 0.4555 (mmt) REVERT: M 407 GLN cc_start: 0.8970 (mm-40) cc_final: 0.8670 (mp10) REVERT: M 416 VAL cc_start: 0.8882 (t) cc_final: 0.8496 (t) REVERT: N 9 LEU cc_start: 0.8235 (mt) cc_final: 0.7943 (tp) REVERT: N 72 LEU cc_start: 0.8440 (tp) cc_final: 0.7906 (mt) REVERT: N 92 ASP cc_start: 0.8672 (m-30) cc_final: 0.8038 (p0) REVERT: N 104 LYS cc_start: 0.9517 (mmmt) cc_final: 0.9313 (mtmt) REVERT: N 184 LYS cc_start: 0.9387 (mttt) cc_final: 0.9039 (pptt) REVERT: N 217 MET cc_start: 0.0844 (mtt) cc_final: 0.0613 (tpp) REVERT: N 339 MET cc_start: 0.6689 (mtm) cc_final: 0.5980 (mpp) REVERT: N 386 MET cc_start: 0.8272 (mmt) cc_final: 0.8057 (mmp) REVERT: N 534 ASP cc_start: 0.8460 (m-30) cc_final: 0.7984 (p0) REVERT: N 588 VAL cc_start: 0.8934 (m) cc_final: 0.8666 (m) REVERT: N 654 GLN cc_start: 0.8812 (tt0) cc_final: 0.7930 (tt0) REVERT: N 682 PHE cc_start: 0.7770 (m-10) cc_final: 0.7548 (m-10) REVERT: N 703 GLN cc_start: 0.8778 (tt0) cc_final: 0.8209 (mt0) REVERT: N 743 PHE cc_start: 0.8217 (p90) cc_final: 0.7090 (p90) REVERT: N 761 ILE cc_start: 0.8149 (mm) cc_final: 0.7466 (tt) REVERT: O 6 GLU cc_start: 0.9369 (mt-10) cc_final: 0.9101 (mm-30) REVERT: O 46 THR cc_start: 0.8219 (m) cc_final: 0.7973 (p) REVERT: O 152 ASP cc_start: 0.8693 (m-30) cc_final: 0.8409 (p0) REVERT: O 158 ASP cc_start: 0.8995 (m-30) cc_final: 0.8770 (p0) REVERT: O 165 LEU cc_start: 0.8994 (mt) cc_final: 0.8062 (mm) REVERT: O 190 TYR cc_start: 0.9057 (t80) cc_final: 0.8685 (t80) REVERT: O 222 LEU cc_start: 0.8613 (mt) cc_final: 0.8343 (mt) REVERT: O 256 ASN cc_start: 0.8529 (m-40) cc_final: 0.7843 (p0) REVERT: O 296 LEU cc_start: 0.7642 (mp) cc_final: 0.7360 (mp) REVERT: O 370 LEU cc_start: 0.8132 (mt) cc_final: 0.7748 (mt) REVERT: P 123 ARG cc_start: 0.8446 (mtt180) cc_final: 0.8007 (mmt90) REVERT: P 154 ASP cc_start: 0.7336 (m-30) cc_final: 0.6757 (p0) REVERT: P 222 ASN cc_start: 0.9052 (m-40) cc_final: 0.8468 (p0) REVERT: P 267 PHE cc_start: 0.8038 (m-80) cc_final: 0.7817 (m-80) REVERT: P 268 LEU cc_start: 0.9311 (tp) cc_final: 0.8787 (mt) REVERT: P 282 HIS cc_start: 0.8978 (m-70) cc_final: 0.8581 (p-80) REVERT: P 316 LYS cc_start: 0.9222 (tttt) cc_final: 0.9015 (mttm) REVERT: P 348 HIS cc_start: 0.6508 (m-70) cc_final: 0.5326 (m-70) REVERT: P 367 GLU cc_start: 0.8883 (mt-10) cc_final: 0.8596 (mm-30) REVERT: Q 88 PHE cc_start: 0.5261 (t80) cc_final: 0.4922 (t80) REVERT: Q 110 SER cc_start: 0.6440 (p) cc_final: 0.5629 (t) REVERT: Q 227 CYS cc_start: 0.7527 (m) cc_final: 0.6916 (p) REVERT: Q 349 LYS cc_start: 0.9471 (mttt) cc_final: 0.8962 (tptp) REVERT: R 103 CYS cc_start: 0.8794 (m) cc_final: 0.8533 (p) REVERT: R 134 TRP cc_start: 0.7056 (m100) cc_final: 0.6851 (m-10) REVERT: R 197 MET cc_start: 0.7099 (ttp) cc_final: 0.6467 (ppp) REVERT: R 266 LEU cc_start: 0.7708 (mt) cc_final: 0.7398 (mt) REVERT: R 267 LYS cc_start: 0.9125 (pttt) cc_final: 0.8670 (mmtt) REVERT: R 412 THR cc_start: 0.8591 (m) cc_final: 0.8294 (p) REVERT: S 40 GLU cc_start: 0.8290 (mt-10) cc_final: 0.7903 (mt-10) REVERT: S 149 SER cc_start: 0.7920 (t) cc_final: 0.7252 (m) REVERT: S 192 GLU cc_start: 0.8441 (mm-30) cc_final: 0.8026 (pt0) REVERT: S 215 MET cc_start: 0.8770 (mmt) cc_final: 0.7920 (mtt) REVERT: S 248 ASP cc_start: 0.8608 (m-30) cc_final: 0.8222 (t0) REVERT: S 291 GLU cc_start: 0.9256 (tp30) cc_final: 0.8905 (tm-30) REVERT: S 299 LYS cc_start: 0.8654 (mmtp) cc_final: 0.8440 (mtmt) REVERT: S 306 SER cc_start: 0.8101 (m) cc_final: 0.7791 (p) REVERT: S 324 MET cc_start: 0.8151 (mtp) cc_final: 0.7947 (ptt) REVERT: S 422 MET cc_start: 0.7095 (mtm) cc_final: 0.6852 (mtm) REVERT: S 459 GLN cc_start: 0.8841 (tp40) cc_final: 0.8631 (tp40) REVERT: T 20 TYR cc_start: 0.6737 (m-80) cc_final: 0.6384 (m-10) REVERT: T 113 LEU cc_start: 0.6842 (mt) cc_final: 0.6565 (mm) REVERT: T 129 LEU cc_start: 0.7446 (mt) cc_final: 0.6818 (tp) REVERT: T 153 MET cc_start: 0.0530 (mtt) cc_final: 0.0210 (mmm) REVERT: T 250 MET cc_start: 0.5455 (mtt) cc_final: 0.5194 (mtt) REVERT: T 266 TYR cc_start: 0.7741 (t80) cc_final: 0.7297 (t80) REVERT: U 76 MET cc_start: 0.9025 (tpp) cc_final: 0.7634 (mmm) REVERT: U 188 ILE cc_start: 0.8901 (mt) cc_final: 0.8561 (tp) REVERT: U 270 ASN cc_start: 0.8710 (m-40) cc_final: 0.8414 (t0) REVERT: U 271 ASP cc_start: 0.8516 (m-30) cc_final: 0.8098 (t0) REVERT: U 280 ASN cc_start: 0.8606 (m-40) cc_final: 0.8177 (p0) REVERT: V 29 ILE cc_start: 0.9342 (mt) cc_final: 0.9053 (tp) REVERT: V 50 MET cc_start: 0.8256 (ptm) cc_final: 0.7415 (pmm) REVERT: V 85 ASP cc_start: 0.7627 (m-30) cc_final: 0.6395 (p0) REVERT: V 87 PHE cc_start: 0.7555 (t80) cc_final: 0.7073 (t80) REVERT: V 133 ASN cc_start: 0.8539 (t0) cc_final: 0.8160 (t0) REVERT: V 158 LEU cc_start: 0.8566 (tp) cc_final: 0.7753 (tp) REVERT: V 173 THR cc_start: 0.7034 (m) cc_final: 0.6644 (m) REVERT: V 211 LYS cc_start: 0.8957 (mttt) cc_final: 0.8630 (ttpp) REVERT: V 244 MET cc_start: 0.9259 (mtm) cc_final: 0.8801 (mtm) REVERT: V 290 ASN cc_start: 0.9231 (m-40) cc_final: 0.8996 (m110) REVERT: V 305 ILE cc_start: 0.5697 (pt) cc_final: 0.5382 (pt) REVERT: W 107 HIS cc_start: 0.6796 (t-90) cc_final: 0.6288 (t-170) REVERT: W 124 GLU cc_start: 0.8536 (tp30) cc_final: 0.8019 (pp20) REVERT: W 155 ASP cc_start: 0.7161 (m-30) cc_final: 0.6624 (m-30) REVERT: Y 70 ASP cc_start: 0.6049 (m-30) cc_final: 0.5049 (p0) REVERT: Z 65 GLU cc_start: 0.1537 (tp30) cc_final: 0.0852 (mt-10) REVERT: Z 595 MET cc_start: 0.2343 (mtp) cc_final: 0.1607 (mtt) REVERT: Z 778 LEU cc_start: 0.6862 (tp) cc_final: 0.6558 (mp) REVERT: Z 824 ASN cc_start: 0.4923 (m-40) cc_final: 0.4700 (p0) REVERT: Z 861 THR cc_start: 0.6394 (m) cc_final: 0.6187 (t) REVERT: Z 903 MET cc_start: -0.1200 (mtm) cc_final: -0.1534 (mtp) outliers start: 8 outliers final: 2 residues processed: 4361 average time/residue: 1.0294 time to fit residues: 7448.1407 Evaluate side-chains 1999 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1996 time to evaluate : 9.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1127 optimal weight: 0.9980 chunk 1011 optimal weight: 0.1980 chunk 561 optimal weight: 5.9990 chunk 345 optimal weight: 0.3980 chunk 682 optimal weight: 10.0000 chunk 540 optimal weight: 6.9990 chunk 1046 optimal weight: 0.8980 chunk 404 optimal weight: 1.9990 chunk 636 optimal weight: 0.9980 chunk 778 optimal weight: 8.9990 chunk 1212 optimal weight: 3.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 72 GLN ** 1 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 88 GLN 1 108 ASN ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 176 HIS ** 2 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 115 HIS 2 229 GLN 3 169 GLN ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 182 HIS 7 249 ASN b 81 HIS b 125 ASN ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 64 HIS i 91 ASN i 115 HIS i 143 HIS i 170 HIS i 194 ASN h 45 HIS ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 146 HIS f 251 ASN e 89 ASN e 98 HIS ** e 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 95 HIS a 141 ASN a 182 HIS ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 181 ASN A 193 HIS ** A 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 123 GLN ** B 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 190 HIS C 21 GLN C 31 HIS ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 73 HIS E 99 HIS ** F 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 43 HIS ** F 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 ASN G 64 ASN G 244 GLN ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 208 HIS ** j 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 125 HIS ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 16 HIS n 96 HIS n 117 GLN m 91 HIS ** m 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 157 HIS m 206 GLN ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 43 HIS l 148 GLN ** l 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 210 ASN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 89 GLN ** H 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 265 ASN ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 GLN J 111 GLN ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 205 HIS ** J 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 379 GLN K 74 HIS ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 180 GLN K 293 GLN K 311 ASN L 99 GLN L 273 HIS ** L 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 ASN L 364 HIS L 387 ASN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 143 ASN ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 377 GLN N 34 GLN N 176 GLN N 300 ASN N 375 HIS N 525 ASN N 774 ASN O 236 HIS ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 GLN P 348 HIS ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 440 HIS Q 178 HIS Q 226 HIS Q 247 HIS Q 320 GLN Q 336 ASN Q 418 GLN R 35 GLN R 74 ASN ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 399 GLN R 401 HIS S 20 HIS ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 191 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 311 GLN S 312 GLN S 314 ASN S 334 HIS S 450 ASN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 21 HIS U 71 ASN U 127 GLN U 128 GLN U 201 GLN V 97 GLN V 186 GLN V 195 HIS ** V 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 29 GLN W 42 ASN W 102 GLN X 38 ASN X 94 ASN Z 215 ASN Z 240 ASN ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 577 GLN Z 618 GLN Z 622 HIS Z 766 HIS Z 801 HIS Z 810 ASN Z 898 HIS Z 905 ASN Z 959 HIS Total number of N/Q/H flips: 115 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7457 moved from start: 0.4393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 108050 Z= 0.205 Angle : 0.657 19.886 145988 Z= 0.341 Chirality : 0.045 0.507 16591 Planarity : 0.005 0.107 18799 Dihedral : 4.186 85.314 14625 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 15.97 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.82 % Favored : 95.99 % Rotamer: Outliers : 0.10 % Allowed : 2.38 % Favored : 97.52 % 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: -1.87 (0.06), residues: 13392 helix: -1.29 (0.06), residues: 5438 sheet: -0.55 (0.11), residues: 1909 loop : -1.29 (0.07), residues: 6045 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.002 TRP S 54 HIS 0.013 0.001 HIS l 69 PHE 0.033 0.002 PHE V 69 TYR 0.043 0.002 TYR S 399 ARG 0.022 0.001 ARG l 164 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2615 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 2603 time to evaluate : 9.352 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 45 ILE cc_start: 0.9042 (mt) cc_final: 0.8569 (tp) REVERT: 1 79 GLN cc_start: 0.8752 (tt0) cc_final: 0.8381 (tp40) REVERT: 1 157 CYS cc_start: 0.9198 (m) cc_final: 0.8561 (t) REVERT: 2 65 ARG cc_start: 0.8589 (ttp-170) cc_final: 0.8311 (ttt-90) REVERT: 2 110 GLN cc_start: 0.8652 (tp40) cc_final: 0.8366 (tm-30) REVERT: 2 176 THR cc_start: 0.9016 (p) cc_final: 0.7970 (p) REVERT: 3 32 GLN cc_start: 0.8404 (tp-100) cc_final: 0.8161 (tp-100) REVERT: 3 33 SER cc_start: 0.8843 (p) cc_final: 0.8351 (t) REVERT: 3 65 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8002 (mt-10) REVERT: 3 88 THR cc_start: 0.9309 (m) cc_final: 0.9099 (p) REVERT: 3 89 GLN cc_start: 0.9396 (mm-40) cc_final: 0.9190 (mm-40) REVERT: 3 145 GLN cc_start: 0.8429 (mt0) cc_final: 0.8113 (mp10) REVERT: 3 149 MET cc_start: 0.8970 (mmm) cc_final: 0.8664 (mmp) REVERT: 3 157 ASN cc_start: 0.8371 (m-40) cc_final: 0.7917 (t0) REVERT: 3 187 VAL cc_start: 0.9384 (t) cc_final: 0.9122 (t) REVERT: 4 83 PHE cc_start: 0.9124 (t80) cc_final: 0.8875 (t80) REVERT: 4 86 GLN cc_start: 0.8829 (tp40) cc_final: 0.8347 (tp40) REVERT: 4 128 LEU cc_start: 0.8509 (mt) cc_final: 0.7759 (mt) REVERT: 5 120 MET cc_start: 0.8641 (mmp) cc_final: 0.7927 (mmp) REVERT: 5 127 CYS cc_start: 0.8529 (m) cc_final: 0.8302 (p) REVERT: 5 164 GLN cc_start: 0.8223 (pt0) cc_final: 0.7994 (pt0) REVERT: 5 177 CYS cc_start: 0.7217 (m) cc_final: 0.6847 (m) REVERT: 5 179 TYR cc_start: 0.7512 (t80) cc_final: 0.7126 (t80) REVERT: 6 49 ILE cc_start: 0.9241 (pt) cc_final: 0.8921 (mp) REVERT: 6 64 ASP cc_start: 0.7691 (t0) cc_final: 0.7437 (t0) REVERT: 6 128 THR cc_start: 0.9367 (m) cc_final: 0.8833 (m) REVERT: 6 194 LEU cc_start: 0.8491 (mt) cc_final: 0.8225 (mm) REVERT: 6 229 ASP cc_start: 0.9140 (m-30) cc_final: 0.8912 (p0) REVERT: 6 239 LYS cc_start: 0.8157 (ptpt) cc_final: 0.7767 (mttm) REVERT: 7 128 TYR cc_start: 0.8531 (t80) cc_final: 0.8307 (t80) REVERT: 7 188 LEU cc_start: 0.9337 (mt) cc_final: 0.8943 (tp) REVERT: 7 189 ARG cc_start: 0.8864 (mtt180) cc_final: 0.8534 (mtp85) REVERT: b 33 LEU cc_start: 0.8176 (tp) cc_final: 0.7587 (tp) REVERT: b 51 ASP cc_start: 0.7558 (t0) cc_final: 0.7195 (p0) REVERT: b 63 CYS cc_start: 0.8519 (m) cc_final: 0.8212 (m) REVERT: b 76 ASP cc_start: 0.8718 (t0) cc_final: 0.8222 (t0) REVERT: b 105 CYS cc_start: 0.8710 (m) cc_final: 0.8015 (t) REVERT: i 43 ILE cc_start: 0.8685 (tt) cc_final: 0.8391 (tp) REVERT: i 101 ARG cc_start: 0.5969 (ptt90) cc_final: 0.5741 (ptm160) REVERT: i 118 LYS cc_start: 0.9517 (ptmm) cc_final: 0.9219 (ptpt) REVERT: i 173 GLN cc_start: 0.7627 (tp-100) cc_final: 0.7226 (tp40) REVERT: i 223 ASN cc_start: 0.8133 (t0) cc_final: 0.7824 (t0) REVERT: i 244 GLU cc_start: 0.7944 (tm-30) cc_final: 0.7350 (tm-30) REVERT: h 34 LEU cc_start: 0.8606 (tp) cc_final: 0.8334 (tt) REVERT: h 66 MET cc_start: 0.9286 (ttp) cc_final: 0.8891 (ppp) REVERT: h 69 TYR cc_start: 0.8942 (t80) cc_final: 0.8615 (t80) REVERT: h 79 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8169 (mm-30) REVERT: h 172 LEU cc_start: 0.9561 (mt) cc_final: 0.8996 (mt) REVERT: h 202 MET cc_start: 0.6981 (ppp) cc_final: 0.6347 (ppp) REVERT: g 2 ASP cc_start: 0.6653 (t0) cc_final: 0.5927 (t0) REVERT: g 46 PHE cc_start: 0.7925 (p90) cc_final: 0.7596 (p90) REVERT: g 56 PHE cc_start: 0.8704 (t80) cc_final: 0.8150 (t80) REVERT: g 88 LEU cc_start: 0.9373 (mt) cc_final: 0.8983 (mt) REVERT: g 91 SER cc_start: 0.7566 (m) cc_final: 0.5927 (p) REVERT: g 101 ASN cc_start: 0.9159 (m-40) cc_final: 0.8910 (m-40) REVERT: g 140 THR cc_start: 0.9380 (p) cc_final: 0.9069 (t) REVERT: g 144 LEU cc_start: 0.9040 (mt) cc_final: 0.8806 (mt) REVERT: g 159 ASP cc_start: 0.9093 (m-30) cc_final: 0.8887 (t70) REVERT: f 119 THR cc_start: 0.9461 (p) cc_final: 0.9249 (p) REVERT: f 120 MET cc_start: 0.8091 (tpp) cc_final: 0.7615 (tpt) REVERT: f 128 GLN cc_start: 0.9324 (mt0) cc_final: 0.8984 (mp10) REVERT: f 134 LEU cc_start: 0.9550 (mt) cc_final: 0.9346 (mt) REVERT: f 149 ILE cc_start: 0.9385 (mm) cc_final: 0.8930 (tp) REVERT: f 159 SER cc_start: 0.9523 (m) cc_final: 0.9148 (p) REVERT: f 160 ASN cc_start: 0.9281 (t0) cc_final: 0.8925 (t0) REVERT: f 161 LEU cc_start: 0.9234 (pp) cc_final: 0.8563 (tt) REVERT: f 176 ILE cc_start: 0.9066 (mm) cc_final: 0.8620 (tt) REVERT: f 261 ILE cc_start: 0.8454 (mt) cc_final: 0.8210 (mm) REVERT: e 193 TYR cc_start: 0.7142 (m-10) cc_final: 0.6647 (m-10) REVERT: a 45 ILE cc_start: 0.9403 (pt) cc_final: 0.9183 (mm) REVERT: a 101 LYS cc_start: 0.8666 (ptpt) cc_final: 0.7969 (pttm) REVERT: a 109 TYR cc_start: 0.9070 (m-10) cc_final: 0.8668 (m-80) REVERT: a 140 MET cc_start: 0.8029 (mmt) cc_final: 0.7722 (mmm) REVERT: a 159 PHE cc_start: 0.7876 (t80) cc_final: 0.7581 (t80) REVERT: a 204 GLN cc_start: 0.9169 (tp-100) cc_final: 0.8949 (tp40) REVERT: a 208 GLU cc_start: 0.8948 (pt0) cc_final: 0.8698 (pp20) REVERT: a 221 ASP cc_start: 0.8854 (t0) cc_final: 0.8270 (t0) REVERT: A 22 GLU cc_start: 0.7980 (tm-30) cc_final: 0.7219 (tm-30) REVERT: A 106 TYR cc_start: 0.8689 (t80) cc_final: 0.8435 (t80) REVERT: A 114 CYS cc_start: 0.7882 (t) cc_final: 0.7290 (t) REVERT: A 156 LYS cc_start: 0.9301 (tttt) cc_final: 0.9079 (ttmt) REVERT: A 163 TYR cc_start: 0.7508 (p90) cc_final: 0.7058 (p90) REVERT: A 174 LYS cc_start: 0.8069 (tttt) cc_final: 0.7247 (tttp) REVERT: A 184 ASN cc_start: 0.9327 (m-40) cc_final: 0.9098 (p0) REVERT: A 193 HIS cc_start: 0.8364 (m-70) cc_final: 0.7817 (m170) REVERT: A 200 GLU cc_start: 0.8917 (mt-10) cc_final: 0.8306 (mm-30) REVERT: B 23 TYR cc_start: 0.8200 (m-10) cc_final: 0.7642 (m-80) REVERT: B 38 LYS cc_start: 0.8319 (pptt) cc_final: 0.7541 (tmtt) REVERT: B 156 TYR cc_start: 0.8572 (p90) cc_final: 0.7924 (p90) REVERT: B 173 THR cc_start: 0.9251 (p) cc_final: 0.8997 (p) REVERT: C 97 ASN cc_start: 0.9320 (m-40) cc_final: 0.8622 (m110) REVERT: C 129 ARG cc_start: 0.8616 (ptt-90) cc_final: 0.7716 (ptp-170) REVERT: C 135 PHE cc_start: 0.9169 (m-80) cc_final: 0.8683 (m-80) REVERT: C 151 SER cc_start: 0.9180 (m) cc_final: 0.8678 (m) REVERT: C 191 GLU cc_start: 0.9316 (mt-10) cc_final: 0.9064 (tp30) REVERT: C 230 PHE cc_start: 0.6684 (m-80) cc_final: 0.4663 (m-80) REVERT: D 46 CYS cc_start: 0.8470 (p) cc_final: 0.8238 (p) REVERT: D 238 GLN cc_start: 0.9403 (mt0) cc_final: 0.9115 (mt0) REVERT: E 23 GLN cc_start: 0.8282 (mm110) cc_final: 0.7823 (mm110) REVERT: E 40 ILE cc_start: 0.8990 (mt) cc_final: 0.8673 (mm) REVERT: E 48 LEU cc_start: 0.8765 (mt) cc_final: 0.8531 (tt) REVERT: E 69 GLU cc_start: 0.8484 (tt0) cc_final: 0.8195 (tt0) REVERT: E 110 GLU cc_start: 0.8999 (tt0) cc_final: 0.8505 (tp30) REVERT: E 118 ASP cc_start: 0.8344 (m-30) cc_final: 0.8122 (m-30) REVERT: E 133 LEU cc_start: 0.8659 (tp) cc_final: 0.8394 (tp) REVERT: E 134 MET cc_start: 0.3733 (ttm) cc_final: 0.3250 (ttp) REVERT: E 164 PHE cc_start: 0.8223 (p90) cc_final: 0.4394 (p90) REVERT: F 62 LYS cc_start: 0.7820 (mmtt) cc_final: 0.7389 (mmtt) REVERT: F 88 LEU cc_start: 0.9638 (mt) cc_final: 0.9433 (tp) REVERT: F 107 ARG cc_start: 0.8730 (mtt180) cc_final: 0.8183 (ptp-170) REVERT: F 128 TYR cc_start: 0.8181 (m-10) cc_final: 0.7871 (m-10) REVERT: F 144 LEU cc_start: 0.9613 (tt) cc_final: 0.8929 (mp) REVERT: F 145 LEU cc_start: 0.8486 (mm) cc_final: 0.8083 (mm) REVERT: F 152 ASN cc_start: 0.8273 (t0) cc_final: 0.7096 (t0) REVERT: F 154 THR cc_start: 0.8880 (p) cc_final: 0.8629 (p) REVERT: F 156 LEU cc_start: 0.7926 (mt) cc_final: 0.7477 (mt) REVERT: F 226 ASP cc_start: 0.8593 (m-30) cc_final: 0.8365 (m-30) REVERT: G 26 TYR cc_start: 0.8206 (m-80) cc_final: 0.7674 (m-80) REVERT: G 63 LYS cc_start: 0.8800 (mmtt) cc_final: 0.8561 (mmmt) REVERT: G 67 ILE cc_start: 0.8610 (mt) cc_final: 0.8327 (mt) REVERT: G 169 ARG cc_start: 0.8099 (mtm110) cc_final: 0.7525 (mtp85) REVERT: G 181 ASP cc_start: 0.8946 (m-30) cc_final: 0.8511 (p0) REVERT: G 211 ASP cc_start: 0.8607 (m-30) cc_final: 0.8086 (t0) REVERT: c 12 ASP cc_start: 0.9166 (m-30) cc_final: 0.8856 (p0) REVERT: c 48 ASP cc_start: 0.9177 (m-30) cc_final: 0.8737 (p0) REVERT: c 146 ASP cc_start: 0.8211 (t0) cc_final: 0.7922 (t70) REVERT: c 207 THR cc_start: 0.8905 (p) cc_final: 0.8611 (p) REVERT: c 211 ASP cc_start: 0.8238 (p0) cc_final: 0.7912 (p0) REVERT: j 7 PHE cc_start: 0.7078 (m-80) cc_final: 0.6390 (m-80) REVERT: j 65 SER cc_start: 0.8184 (m) cc_final: 0.7537 (m) REVERT: j 82 TYR cc_start: 0.9091 (t80) cc_final: 0.8526 (t80) REVERT: j 128 ARG cc_start: 0.6634 (mmp80) cc_final: 0.5666 (mmp80) REVERT: j 134 LEU cc_start: 0.8681 (tp) cc_final: 0.8478 (tp) REVERT: j 142 PHE cc_start: 0.8650 (m-80) cc_final: 0.8190 (m-10) REVERT: j 156 TYR cc_start: 0.8829 (p90) cc_final: 0.8136 (p90) REVERT: j 250 LEU cc_start: 0.5479 (tp) cc_final: 0.4140 (pp) REVERT: d 59 GLN cc_start: 0.6867 (mt0) cc_final: 0.6576 (tt0) REVERT: d 100 LYS cc_start: 0.9262 (mtpt) cc_final: 0.8772 (tttp) REVERT: d 199 LYS cc_start: 0.8610 (mttt) cc_final: 0.8348 (mmtp) REVERT: d 209 ASP cc_start: 0.8215 (p0) cc_final: 0.7814 (p0) REVERT: d 217 ARG cc_start: 0.8198 (ptp90) cc_final: 0.7801 (ptt180) REVERT: n 21 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8107 (mm-30) REVERT: n 75 PHE cc_start: 0.7488 (p90) cc_final: 0.7229 (p90) REVERT: n 92 GLU cc_start: 0.8997 (tp30) cc_final: 0.8535 (tp30) REVERT: n 238 GLN cc_start: 0.8571 (mt0) cc_final: 0.8309 (pp30) REVERT: m 68 VAL cc_start: 0.8498 (t) cc_final: 0.8138 (t) REVERT: m 78 MET cc_start: 0.8127 (mpp) cc_final: 0.6730 (tpt) REVERT: m 88 MET cc_start: 0.8574 (mmm) cc_final: 0.8300 (tmm) REVERT: m 89 ILE cc_start: 0.9023 (OUTLIER) cc_final: 0.8514 (tp) REVERT: m 202 LYS cc_start: 0.9187 (tttt) cc_final: 0.8924 (tptp) REVERT: m 206 GLN cc_start: 0.9174 (pt0) cc_final: 0.8779 (pp30) REVERT: l 41 ASN cc_start: 0.8620 (m-40) cc_final: 0.8210 (p0) REVERT: l 226 ASP cc_start: 0.8349 (m-30) cc_final: 0.8011 (p0) REVERT: k 38 ILE cc_start: 0.8960 (pt) cc_final: 0.8739 (mm) REVERT: k 238 GLU cc_start: 0.8718 (OUTLIER) cc_final: 0.8037 (mp0) REVERT: H 184 GLU cc_start: 0.7543 (mm-30) cc_final: 0.6370 (mt-10) REVERT: H 197 MET cc_start: 0.8834 (mmm) cc_final: 0.8555 (mmt) REVERT: H 227 LEU cc_start: 0.8143 (tt) cc_final: 0.7496 (mm) REVERT: H 283 TYR cc_start: 0.8069 (m-80) cc_final: 0.7675 (m-80) REVERT: H 290 MET cc_start: 0.8401 (mmm) cc_final: 0.7851 (tpp) REVERT: H 336 LEU cc_start: 0.9128 (tp) cc_final: 0.8917 (mt) REVERT: H 365 LEU cc_start: 0.7468 (tp) cc_final: 0.7025 (mt) REVERT: H 387 ASN cc_start: 0.8847 (m-40) cc_final: 0.8563 (p0) REVERT: H 396 MET cc_start: 0.2360 (ptp) cc_final: 0.1908 (ptp) REVERT: I 103 PRO cc_start: 0.7471 (Cg_exo) cc_final: 0.7048 (Cg_endo) REVERT: I 137 ASP cc_start: 0.8084 (m-30) cc_final: 0.7810 (p0) REVERT: I 188 GLU cc_start: 0.8999 (mt-10) cc_final: 0.8738 (mp0) REVERT: I 211 MET cc_start: 0.3464 (mtt) cc_final: 0.2943 (tpt) REVERT: I 222 TYR cc_start: 0.8042 (t80) cc_final: 0.7518 (t80) REVERT: I 256 TYR cc_start: 0.7781 (t80) cc_final: 0.7141 (t80) REVERT: I 259 ASP cc_start: 0.7577 (t70) cc_final: 0.7344 (m-30) REVERT: I 359 LYS cc_start: 0.8517 (mttt) cc_final: 0.8036 (mmmt) REVERT: I 378 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7656 (mm-30) REVERT: I 381 VAL cc_start: 0.3501 (t) cc_final: 0.2415 (p) REVERT: I 409 MET cc_start: 0.7390 (ttp) cc_final: 0.6278 (mmm) REVERT: J 41 VAL cc_start: 0.8455 (p) cc_final: 0.7790 (m) REVERT: J 71 TYR cc_start: 0.7993 (m-80) cc_final: 0.7638 (m-10) REVERT: J 138 MET cc_start: 0.2643 (mtm) cc_final: 0.1885 (pmm) REVERT: J 149 MET cc_start: 0.3048 (ptt) cc_final: 0.1328 (mmp) REVERT: J 212 ARG cc_start: 0.6268 (mtt-85) cc_final: 0.5620 (mmm-85) REVERT: J 228 ARG cc_start: 0.8152 (ttt180) cc_final: 0.7276 (ttp80) REVERT: J 232 GLU cc_start: 0.8937 (tp30) cc_final: 0.8481 (tp30) REVERT: J 234 PHE cc_start: 0.8850 (t80) cc_final: 0.8643 (t80) REVERT: J 350 MET cc_start: 0.2912 (mtm) cc_final: 0.2521 (mmp) REVERT: J 357 ASP cc_start: 0.7278 (t0) cc_final: 0.6550 (t0) REVERT: K 69 LYS cc_start: 0.8457 (mttt) cc_final: 0.8121 (mmtm) REVERT: K 118 TYR cc_start: 0.8351 (m-80) cc_final: 0.7610 (m-80) REVERT: K 137 VAL cc_start: 0.8711 (m) cc_final: 0.8374 (p) REVERT: K 144 ASN cc_start: 0.9038 (m-40) cc_final: 0.8742 (m-40) REVERT: K 196 ASP cc_start: 0.9184 (m-30) cc_final: 0.8776 (t70) REVERT: K 255 ARG cc_start: 0.7901 (mtt-85) cc_final: 0.7477 (ptp-170) REVERT: K 262 ARG cc_start: 0.9294 (ttt180) cc_final: 0.8820 (tpp-160) REVERT: K 293 GLN cc_start: 0.8189 (tp-100) cc_final: 0.7904 (tp-100) REVERT: K 315 ILE cc_start: 0.7780 (pt) cc_final: 0.7471 (pt) REVERT: K 344 ARG cc_start: 0.2215 (mtt180) cc_final: 0.0508 (mtt180) REVERT: K 360 MET cc_start: 0.4325 (mmt) cc_final: 0.3988 (mtt) REVERT: K 392 LEU cc_start: 0.7965 (tt) cc_final: 0.7263 (mt) REVERT: K 397 LYS cc_start: 0.8268 (mttm) cc_final: 0.7830 (tttt) REVERT: K 404 GLN cc_start: 0.8658 (mt0) cc_final: 0.7599 (mm-40) REVERT: K 424 PHE cc_start: 0.4218 (m-80) cc_final: 0.4004 (m-80) REVERT: L 96 LYS cc_start: 0.8350 (pttp) cc_final: 0.8004 (tptp) REVERT: L 127 TYR cc_start: 0.8651 (m-80) cc_final: 0.8340 (m-80) REVERT: L 213 LYS cc_start: 0.8220 (mttt) cc_final: 0.7966 (tptt) REVERT: L 266 MET cc_start: 0.8354 (mmp) cc_final: 0.7718 (mmt) REVERT: L 413 ASP cc_start: 0.8458 (t70) cc_final: 0.8251 (t0) REVERT: M 56 ASN cc_start: 0.8416 (m-40) cc_final: 0.7941 (m110) REVERT: M 192 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8379 (mp0) REVERT: M 195 GLU cc_start: 0.8218 (mt-10) cc_final: 0.7974 (pp20) REVERT: M 351 LEU cc_start: 0.8384 (pp) cc_final: 0.7923 (pp) REVERT: M 367 LYS cc_start: 0.9097 (mttt) cc_final: 0.8893 (pttp) REVERT: M 407 GLN cc_start: 0.8923 (mm-40) cc_final: 0.8490 (mp10) REVERT: N 92 ASP cc_start: 0.8701 (m-30) cc_final: 0.8077 (p0) REVERT: N 184 LYS cc_start: 0.9401 (mttt) cc_final: 0.9032 (pptt) REVERT: N 215 MET cc_start: 0.6150 (tpt) cc_final: 0.3194 (mtp) REVERT: N 217 MET cc_start: 0.1315 (mtt) cc_final: 0.0615 (tmm) REVERT: N 315 ASN cc_start: 0.8714 (m-40) cc_final: 0.8509 (m110) REVERT: N 485 MET cc_start: 0.8326 (mtm) cc_final: 0.7798 (ptp) REVERT: N 521 LEU cc_start: 0.9017 (pp) cc_final: 0.8776 (pp) REVERT: N 534 ASP cc_start: 0.8599 (m-30) cc_final: 0.7866 (p0) REVERT: N 632 LYS cc_start: 0.6139 (mtmt) cc_final: 0.5908 (mtmt) REVERT: N 650 ASP cc_start: 0.8394 (p0) cc_final: 0.7868 (p0) REVERT: N 654 GLN cc_start: 0.8918 (tt0) cc_final: 0.8439 (tt0) REVERT: N 664 LEU cc_start: 0.8307 (mt) cc_final: 0.7980 (tt) REVERT: N 703 GLN cc_start: 0.8701 (tt0) cc_final: 0.8216 (mt0) REVERT: N 772 GLN cc_start: 0.7980 (mt0) cc_final: 0.7653 (mp10) REVERT: O 6 GLU cc_start: 0.9323 (mt-10) cc_final: 0.9047 (mm-30) REVERT: O 80 LYS cc_start: 0.8321 (mmtt) cc_final: 0.8022 (mmmm) REVERT: O 145 LYS cc_start: 0.9319 (tptp) cc_final: 0.9005 (tppt) REVERT: O 159 LYS cc_start: 0.7090 (ptpt) cc_final: 0.6854 (ptpp) REVERT: O 190 TYR cc_start: 0.9073 (t80) cc_final: 0.8764 (t80) REVERT: O 222 LEU cc_start: 0.8501 (mt) cc_final: 0.8255 (mt) REVERT: O 239 MET cc_start: 0.5771 (tpt) cc_final: 0.5371 (tpt) REVERT: O 256 ASN cc_start: 0.8196 (m-40) cc_final: 0.7678 (p0) REVERT: O 329 MET cc_start: 0.7453 (ppp) cc_final: 0.7120 (ppp) REVERT: P 154 ASP cc_start: 0.7062 (m-30) cc_final: 0.6310 (p0) REVERT: P 222 ASN cc_start: 0.8897 (m-40) cc_final: 0.8476 (p0) REVERT: P 267 PHE cc_start: 0.8014 (m-80) cc_final: 0.7645 (m-80) REVERT: P 268 LEU cc_start: 0.9121 (tp) cc_final: 0.8655 (mt) REVERT: P 282 HIS cc_start: 0.9045 (m-70) cc_final: 0.8626 (p-80) REVERT: P 367 GLU cc_start: 0.8897 (mt-10) cc_final: 0.8587 (mm-30) REVERT: Q 83 GLU cc_start: 0.7287 (mt-10) cc_final: 0.7087 (mp0) REVERT: Q 167 LYS cc_start: 0.8904 (tptt) cc_final: 0.8577 (pttt) REVERT: Q 221 MET cc_start: 0.7437 (mmm) cc_final: 0.6715 (mmm) REVERT: Q 265 MET cc_start: 0.7986 (mpp) cc_final: 0.7772 (mpp) REVERT: Q 320 GLN cc_start: 0.7407 (OUTLIER) cc_final: 0.6888 (pp30) REVERT: Q 349 LYS cc_start: 0.9446 (mttt) cc_final: 0.8868 (tppt) REVERT: Q 383 ASP cc_start: 0.7813 (m-30) cc_final: 0.7511 (m-30) REVERT: R 103 CYS cc_start: 0.8653 (m) cc_final: 0.8416 (p) REVERT: R 197 MET cc_start: 0.7151 (ttp) cc_final: 0.6593 (ppp) REVERT: R 267 LYS cc_start: 0.9126 (pttt) cc_final: 0.8697 (mttp) REVERT: R 307 TYR cc_start: 0.9037 (m-10) cc_final: 0.8734 (m-10) REVERT: S 161 LYS cc_start: 0.8624 (mmtm) cc_final: 0.8147 (mmtt) REVERT: S 169 CYS cc_start: 0.8229 (t) cc_final: 0.7884 (p) REVERT: S 187 ILE cc_start: 0.9067 (mt) cc_final: 0.8841 (mm) REVERT: S 214 MET cc_start: 0.7990 (mmp) cc_final: 0.6944 (mtt) REVERT: S 232 MET cc_start: 0.7884 (mtp) cc_final: 0.7516 (mtp) REVERT: S 280 ASN cc_start: 0.8048 (m-40) cc_final: 0.7764 (t0) REVERT: S 299 LYS cc_start: 0.8889 (mmtp) cc_final: 0.8613 (mtpt) REVERT: T 37 ASN cc_start: 0.9231 (t0) cc_final: 0.9010 (t0) REVERT: T 153 MET cc_start: 0.0349 (mtt) cc_final: -0.0031 (mmp) REVERT: U 79 MET cc_start: 0.8504 (mmm) cc_final: 0.8148 (mmm) REVERT: U 105 LYS cc_start: 0.9021 (mmtt) cc_final: 0.8672 (pttt) REVERT: U 137 TYR cc_start: 0.8206 (m-80) cc_final: 0.7901 (m-80) REVERT: U 269 THR cc_start: 0.7120 (m) cc_final: 0.6857 (m) REVERT: U 271 ASP cc_start: 0.8542 (m-30) cc_final: 0.8099 (t70) REVERT: V 85 ASP cc_start: 0.7727 (m-30) cc_final: 0.6456 (p0) REVERT: V 87 PHE cc_start: 0.7783 (t80) cc_final: 0.7570 (t80) REVERT: V 91 MET cc_start: 0.8334 (ptt) cc_final: 0.7941 (ptt) REVERT: V 133 ASN cc_start: 0.8751 (t0) cc_final: 0.8402 (t0) REVERT: V 210 THR cc_start: 0.9333 (m) cc_final: 0.9053 (p) REVERT: V 214 MET cc_start: 0.8937 (tpp) cc_final: 0.8231 (ptt) REVERT: V 250 GLN cc_start: 0.8501 (mp10) cc_final: 0.8235 (mp10) REVERT: V 255 ILE cc_start: 0.8537 (mt) cc_final: 0.7939 (mt) REVERT: V 258 GLU cc_start: 0.8511 (pt0) cc_final: 0.8191 (pp20) REVERT: W 41 ARG cc_start: 0.6859 (tpt170) cc_final: 0.6622 (tpp-160) REVERT: W 124 GLU cc_start: 0.8865 (tp30) cc_final: 0.8462 (pp20) REVERT: Y 70 ASP cc_start: 0.5622 (m-30) cc_final: 0.4588 (p0) REVERT: Z 65 GLU cc_start: 0.1746 (tp30) cc_final: 0.0657 (mt-10) REVERT: Z 595 MET cc_start: 0.1900 (mtp) cc_final: 0.1624 (mtt) REVERT: Z 760 HIS cc_start: 0.5508 (m-70) cc_final: 0.5147 (m-70) REVERT: Z 864 MET cc_start: 0.3964 (pmm) cc_final: 0.3678 (pmm) outliers start: 12 outliers final: 3 residues processed: 2613 average time/residue: 0.9441 time to fit residues: 4169.4680 Evaluate side-chains 1688 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1682 time to evaluate : 9.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 673 optimal weight: 0.0470 chunk 376 optimal weight: 3.9990 chunk 1008 optimal weight: 0.0970 chunk 825 optimal weight: 10.0000 chunk 334 optimal weight: 0.9990 chunk 1214 optimal weight: 5.9990 chunk 1312 optimal weight: 6.9990 chunk 1081 optimal weight: 0.7980 chunk 1204 optimal weight: 4.9990 chunk 414 optimal weight: 2.9990 chunk 974 optimal weight: 0.9980 overall best weight: 0.5878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 176 HIS 4 78 GLN ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 172 GLN ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 91 ASN i 194 ASN ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 113 GLN a 59 ASN a 111 ASN a 182 HIS ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 181 ASN A 209 HIS A 240 ASN B 123 GLN ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 HIS ** D 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN E 73 HIS ** F 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 117 GLN ** c 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 190 HIS ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 91 HIS m 99 HIS m 114 GLN m 180 GLN ** m 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 GLN l 199 GLN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 118 GLN H 89 GLN ** H 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 98 GLN H 265 ASN I 102 ASN ** I 190 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** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 HIS J 240 HIS ** J 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 143 ASN ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 345 ASN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 239 GLN P 263 HIS P 348 HIS ** P 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 440 HIS Q 25 GLN ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS R 325 HIS R 340 GLN ** R 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 191 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 235 ASN S 314 ASN T 71 GLN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 127 GLN ** T 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 193 GLN V 200 ASN ** W 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 86 HIS W 100 HIS Z 77 ASN ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 539 ASN Z 618 GLN Z 898 HIS Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7494 moved from start: 0.5183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 108050 Z= 0.170 Angle : 0.595 18.564 145988 Z= 0.306 Chirality : 0.043 0.237 16591 Planarity : 0.004 0.103 18799 Dihedral : 4.180 85.570 14625 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 15.32 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.23 % Favored : 95.56 % Rotamer: Outliers : 0.05 % Allowed : 1.98 % Favored : 97.97 % 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: -1.29 (0.07), residues: 13392 helix: -0.58 (0.07), residues: 5501 sheet: -0.33 (0.11), residues: 1905 loop : -1.18 (0.08), residues: 5986 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP S 54 HIS 0.009 0.001 HIS b 57 PHE 0.039 0.002 PHE h 147 TYR 0.028 0.001 TYR f 212 ARG 0.012 0.001 ARG Q 75 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2194 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2188 time to evaluate : 9.521 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: 1 45 ILE cc_start: 0.9205 (mt) cc_final: 0.8712 (tp) REVERT: 1 79 GLN cc_start: 0.8726 (tt0) cc_final: 0.8269 (tp40) REVERT: 1 153 ILE cc_start: 0.9461 (pt) cc_final: 0.9246 (pt) REVERT: 1 157 CYS cc_start: 0.9028 (m) cc_final: 0.8385 (t) REVERT: 2 88 ILE cc_start: 0.9185 (tp) cc_final: 0.8620 (tt) REVERT: 2 97 LEU cc_start: 0.9348 (mt) cc_final: 0.9039 (mp) REVERT: 2 110 GLN cc_start: 0.8569 (tp40) cc_final: 0.8244 (tm-30) REVERT: 3 32 GLN cc_start: 0.8400 (tp-100) cc_final: 0.8026 (tp40) REVERT: 3 33 SER cc_start: 0.8680 (p) cc_final: 0.7957 (t) REVERT: 3 135 ASP cc_start: 0.8808 (m-30) cc_final: 0.8588 (m-30) REVERT: 3 149 MET cc_start: 0.8979 (mmm) cc_final: 0.8696 (mmp) REVERT: 3 157 ASN cc_start: 0.8367 (m-40) cc_final: 0.8044 (t0) REVERT: 3 202 MET cc_start: 0.8803 (ppp) cc_final: 0.7950 (ppp) REVERT: 4 78 GLN cc_start: 0.8502 (tm130) cc_final: 0.8218 (tm-30) REVERT: 4 83 PHE cc_start: 0.9213 (t80) cc_final: 0.8961 (t80) REVERT: 4 128 LEU cc_start: 0.8497 (mt) cc_final: 0.7779 (mt) REVERT: 5 107 LYS cc_start: 0.8400 (mtmm) cc_final: 0.8094 (mtmm) REVERT: 5 127 CYS cc_start: 0.8672 (m) cc_final: 0.7470 (m) REVERT: 5 161 LEU cc_start: 0.9344 (pp) cc_final: 0.8945 (pp) REVERT: 5 177 CYS cc_start: 0.7557 (m) cc_final: 0.6996 (m) REVERT: 5 179 TYR cc_start: 0.7504 (t80) cc_final: 0.7105 (t80) REVERT: 5 182 LYS cc_start: 0.8470 (tmmt) cc_final: 0.7692 (tppp) REVERT: 6 49 ILE cc_start: 0.9237 (pt) cc_final: 0.8864 (mt) REVERT: 6 64 ASP cc_start: 0.7501 (t0) cc_final: 0.7251 (t0) REVERT: 6 113 GLN cc_start: 0.8253 (tm-30) cc_final: 0.8037 (tm-30) REVERT: 6 114 HIS cc_start: 0.8449 (m-70) cc_final: 0.8168 (m-70) REVERT: 6 229 ASP cc_start: 0.9111 (m-30) cc_final: 0.8833 (p0) REVERT: 6 239 LYS cc_start: 0.8105 (ptpt) cc_final: 0.7773 (mttm) REVERT: 7 94 GLN cc_start: 0.8841 (mp10) cc_final: 0.8533 (mt0) REVERT: 7 188 LEU cc_start: 0.9313 (mt) cc_final: 0.8929 (tp) REVERT: 7 189 ARG cc_start: 0.8943 (mtt180) cc_final: 0.8583 (mtp85) REVERT: 7 250 MET cc_start: 0.8502 (mmm) cc_final: 0.7971 (mpp) REVERT: b 103 GLU cc_start: 0.8309 (pp20) cc_final: 0.7814 (pp20) REVERT: b 105 CYS cc_start: 0.8703 (m) cc_final: 0.7987 (t) REVERT: b 165 MET cc_start: 0.8375 (mtp) cc_final: 0.6814 (mtm) REVERT: b 169 GLU cc_start: 0.8744 (pt0) cc_final: 0.8342 (pt0) REVERT: i 93 GLU cc_start: 0.9147 (mm-30) cc_final: 0.8893 (mm-30) REVERT: i 118 LYS cc_start: 0.9521 (ptmm) cc_final: 0.8998 (ptpt) REVERT: i 170 HIS cc_start: 0.8996 (m90) cc_final: 0.8728 (m-70) REVERT: i 223 ASN cc_start: 0.8396 (t0) cc_final: 0.8053 (t0) REVERT: h 34 LEU cc_start: 0.8844 (tp) cc_final: 0.8575 (tt) REVERT: h 69 TYR cc_start: 0.8967 (t80) cc_final: 0.8653 (t80) REVERT: h 202 MET cc_start: 0.6777 (ppp) cc_final: 0.6160 (ppp) REVERT: g 2 ASP cc_start: 0.6597 (t0) cc_final: 0.6200 (t0) REVERT: g 4 ILE cc_start: 0.7464 (mm) cc_final: 0.7097 (mm) REVERT: g 140 THR cc_start: 0.9304 (p) cc_final: 0.9089 (t) REVERT: g 144 LEU cc_start: 0.9066 (mt) cc_final: 0.8826 (mt) REVERT: f 119 THR cc_start: 0.9416 (p) cc_final: 0.9210 (p) REVERT: f 120 MET cc_start: 0.8230 (tpp) cc_final: 0.7834 (tpt) REVERT: f 128 GLN cc_start: 0.9268 (mt0) cc_final: 0.8938 (mp10) REVERT: f 149 ILE cc_start: 0.9351 (mm) cc_final: 0.8995 (tp) REVERT: f 159 SER cc_start: 0.9518 (m) cc_final: 0.9158 (p) REVERT: f 161 LEU cc_start: 0.9264 (pp) cc_final: 0.8817 (tt) REVERT: f 219 TYR cc_start: 0.7999 (t80) cc_final: 0.7239 (t80) REVERT: f 236 ILE cc_start: 0.8811 (mm) cc_final: 0.8425 (tt) REVERT: f 261 ILE cc_start: 0.8458 (mt) cc_final: 0.8203 (mm) REVERT: e 176 LYS cc_start: 0.9397 (tppt) cc_final: 0.9000 (tptt) REVERT: e 193 TYR cc_start: 0.7291 (m-10) cc_final: 0.6877 (m-10) REVERT: a 43 SER cc_start: 0.8267 (m) cc_final: 0.7778 (m) REVERT: a 45 ILE cc_start: 0.9425 (pt) cc_final: 0.9117 (mm) REVERT: a 101 LYS cc_start: 0.8635 (ptpt) cc_final: 0.8384 (ptpt) REVERT: a 109 TYR cc_start: 0.9035 (m-10) cc_final: 0.8641 (m-80) REVERT: a 166 LEU cc_start: 0.8142 (mt) cc_final: 0.7816 (mt) REVERT: A 106 TYR cc_start: 0.8926 (t80) cc_final: 0.8664 (t80) REVERT: A 114 CYS cc_start: 0.7834 (t) cc_final: 0.7258 (t) REVERT: A 134 MET cc_start: 0.5945 (tpt) cc_final: 0.5678 (tpp) REVERT: A 137 LEU cc_start: 0.9295 (mt) cc_final: 0.9035 (mt) REVERT: A 184 ASN cc_start: 0.9285 (m-40) cc_final: 0.9019 (p0) REVERT: A 186 PHE cc_start: 0.8578 (t80) cc_final: 0.8344 (t80) REVERT: A 193 HIS cc_start: 0.8535 (m-70) cc_final: 0.7906 (m170) REVERT: A 200 GLU cc_start: 0.8846 (mt-10) cc_final: 0.8250 (mm-30) REVERT: A 201 LYS cc_start: 0.9067 (mttt) cc_final: 0.8741 (tppt) REVERT: B 23 TYR cc_start: 0.8295 (m-10) cc_final: 0.7781 (m-80) REVERT: B 38 LYS cc_start: 0.8361 (pptt) cc_final: 0.7600 (tmtt) REVERT: B 90 ARG cc_start: 0.8626 (mtt180) cc_final: 0.8118 (mmt90) REVERT: B 156 TYR cc_start: 0.8751 (p90) cc_final: 0.7747 (p90) REVERT: B 173 THR cc_start: 0.9239 (p) cc_final: 0.9030 (t) REVERT: C 98 TYR cc_start: 0.8486 (t80) cc_final: 0.8079 (t80) REVERT: C 129 ARG cc_start: 0.8687 (ptt-90) cc_final: 0.7536 (ptp-170) REVERT: C 135 PHE cc_start: 0.9069 (m-80) cc_final: 0.8472 (m-80) REVERT: C 151 SER cc_start: 0.9128 (m) cc_final: 0.8668 (m) REVERT: C 191 GLU cc_start: 0.9314 (mt-10) cc_final: 0.9064 (tp30) REVERT: C 230 PHE cc_start: 0.6515 (m-80) cc_final: 0.6070 (m-80) REVERT: D 34 VAL cc_start: 0.9265 (t) cc_final: 0.9040 (m) REVERT: D 46 CYS cc_start: 0.8456 (p) cc_final: 0.7986 (p) REVERT: D 88 LYS cc_start: 0.9230 (mmmt) cc_final: 0.8981 (mtmt) REVERT: D 112 TYR cc_start: 0.8683 (t80) cc_final: 0.8336 (t80) REVERT: D 238 GLN cc_start: 0.9376 (mt0) cc_final: 0.9084 (mt0) REVERT: E 23 GLN cc_start: 0.8120 (mm110) cc_final: 0.7692 (mm110) REVERT: E 40 ILE cc_start: 0.9023 (mt) cc_final: 0.8776 (mm) REVERT: E 110 GLU cc_start: 0.9051 (tt0) cc_final: 0.8842 (tp30) REVERT: E 118 ASP cc_start: 0.8481 (m-30) cc_final: 0.8252 (m-30) REVERT: E 155 LEU cc_start: 0.9557 (tp) cc_final: 0.9180 (tp) REVERT: E 156 PHE cc_start: 0.9226 (m-80) cc_final: 0.6651 (m-80) REVERT: E 164 PHE cc_start: 0.8232 (p90) cc_final: 0.4616 (p90) REVERT: F 18 ARG cc_start: 0.8228 (ptt90) cc_final: 0.7609 (ttp80) REVERT: F 62 LYS cc_start: 0.7892 (mmtt) cc_final: 0.7601 (mmtt) REVERT: F 88 LEU cc_start: 0.9634 (mt) cc_final: 0.9366 (tp) REVERT: F 107 ARG cc_start: 0.8675 (mtt180) cc_final: 0.8154 (ptp-170) REVERT: F 144 LEU cc_start: 0.9604 (tt) cc_final: 0.8870 (mp) REVERT: F 145 LEU cc_start: 0.8405 (mm) cc_final: 0.7908 (mm) REVERT: F 153 VAL cc_start: 0.8827 (t) cc_final: 0.8486 (p) REVERT: F 156 LEU cc_start: 0.7941 (mt) cc_final: 0.7621 (mt) REVERT: G 63 LYS cc_start: 0.8815 (mmtt) cc_final: 0.8603 (mmmt) REVERT: G 91 ARG cc_start: 0.8425 (tpt90) cc_final: 0.7595 (tpp80) REVERT: G 119 TYR cc_start: 0.8545 (t80) cc_final: 0.8263 (t80) REVERT: G 165 THR cc_start: 0.8644 (m) cc_final: 0.8189 (m) REVERT: G 169 ARG cc_start: 0.7960 (mtm110) cc_final: 0.7521 (mtp180) REVERT: G 181 ASP cc_start: 0.9044 (m-30) cc_final: 0.8199 (t0) REVERT: G 211 ASP cc_start: 0.8635 (m-30) cc_final: 0.8203 (t0) REVERT: c 12 ASP cc_start: 0.9110 (m-30) cc_final: 0.8879 (p0) REVERT: c 102 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8656 (mm-30) REVERT: c 111 MET cc_start: 0.7638 (tpp) cc_final: 0.7404 (tpp) REVERT: j 7 PHE cc_start: 0.7148 (m-80) cc_final: 0.6387 (m-80) REVERT: j 48 GLU cc_start: 0.6442 (tt0) cc_final: 0.6190 (pm20) REVERT: j 65 SER cc_start: 0.8166 (m) cc_final: 0.7462 (m) REVERT: j 82 TYR cc_start: 0.9092 (t80) cc_final: 0.8451 (t80) REVERT: j 118 MET cc_start: 0.8661 (tpp) cc_final: 0.8456 (tpp) REVERT: j 142 PHE cc_start: 0.8674 (m-80) cc_final: 0.8199 (m-10) REVERT: j 156 TYR cc_start: 0.8723 (p90) cc_final: 0.8125 (p90) REVERT: j 250 LEU cc_start: 0.5476 (tp) cc_final: 0.3863 (pp) REVERT: d 59 GLN cc_start: 0.7164 (mt0) cc_final: 0.6633 (tt0) REVERT: d 108 VAL cc_start: 0.9246 (p) cc_final: 0.8901 (p) REVERT: d 117 ASP cc_start: 0.8961 (m-30) cc_final: 0.8712 (m-30) REVERT: d 135 PHE cc_start: 0.8280 (m-80) cc_final: 0.8072 (m-80) REVERT: d 199 LYS cc_start: 0.8590 (mttt) cc_final: 0.8311 (mmtp) REVERT: d 209 ASP cc_start: 0.8436 (p0) cc_final: 0.7985 (p0) REVERT: d 230 PHE cc_start: 0.8096 (m-80) cc_final: 0.7716 (m-80) REVERT: n 16 HIS cc_start: 0.8095 (t70) cc_final: 0.7875 (t70) REVERT: n 21 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7957 (mm-30) REVERT: n 79 ASN cc_start: 0.8556 (m-40) cc_final: 0.8332 (t0) REVERT: n 87 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.9048 (pp20) REVERT: n 101 GLU cc_start: 0.8254 (mm-30) cc_final: 0.7829 (mm-30) REVERT: n 112 TYR cc_start: 0.8582 (t80) cc_final: 0.8296 (t80) REVERT: n 238 GLN cc_start: 0.8720 (mt0) cc_final: 0.8400 (pp30) REVERT: m 88 MET cc_start: 0.8647 (mmm) cc_final: 0.8412 (tmm) REVERT: m 97 VAL cc_start: 0.9498 (t) cc_final: 0.9289 (t) REVERT: m 156 PHE cc_start: 0.8632 (m-80) cc_final: 0.8275 (m-10) REVERT: m 180 GLN cc_start: 0.8579 (mm110) cc_final: 0.8336 (mm-40) REVERT: m 202 LYS cc_start: 0.9182 (tttt) cc_final: 0.8909 (tptp) REVERT: l 41 ASN cc_start: 0.8542 (m-40) cc_final: 0.8165 (p0) REVERT: l 79 PRO cc_start: 0.9158 (Cg_exo) cc_final: 0.8809 (Cg_endo) REVERT: l 226 ASP cc_start: 0.8339 (m-30) cc_final: 0.7958 (p0) REVERT: k 38 ILE cc_start: 0.9036 (pt) cc_final: 0.8770 (mm) REVERT: H 184 GLU cc_start: 0.7563 (mm-30) cc_final: 0.6364 (mt-10) REVERT: H 197 MET cc_start: 0.8712 (mmm) cc_final: 0.8394 (mmt) REVERT: H 290 MET cc_start: 0.7786 (mmm) cc_final: 0.6896 (mmm) REVERT: H 330 GLN cc_start: 0.8969 (pt0) cc_final: 0.8666 (pm20) REVERT: H 336 LEU cc_start: 0.8966 (tp) cc_final: 0.8706 (mt) REVERT: H 365 LEU cc_start: 0.7508 (tp) cc_final: 0.7071 (mt) REVERT: H 387 ASN cc_start: 0.8803 (m-40) cc_final: 0.8539 (p0) REVERT: H 396 MET cc_start: 0.2518 (ptp) cc_final: 0.2196 (ptp) REVERT: H 409 ARG cc_start: 0.8131 (tmt170) cc_final: 0.7869 (tpt90) REVERT: I 97 GLU cc_start: 0.9170 (mp0) cc_final: 0.8959 (mp0) REVERT: I 103 PRO cc_start: 0.7603 (Cg_exo) cc_final: 0.7255 (Cg_endo) REVERT: I 188 GLU cc_start: 0.8776 (mt-10) cc_final: 0.8574 (mm-30) REVERT: I 211 MET cc_start: 0.3428 (mtt) cc_final: 0.2856 (tpt) REVERT: I 222 TYR cc_start: 0.8043 (t80) cc_final: 0.7659 (t80) REVERT: I 256 TYR cc_start: 0.7763 (t80) cc_final: 0.7401 (t80) REVERT: I 278 ILE cc_start: 0.4552 (mt) cc_final: 0.4329 (mt) REVERT: I 299 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7609 (tp30) REVERT: I 302 ILE cc_start: 0.7686 (pt) cc_final: 0.7368 (pt) REVERT: I 359 LYS cc_start: 0.8509 (mttt) cc_final: 0.8092 (mmmt) REVERT: I 381 VAL cc_start: 0.3315 (t) cc_final: 0.2162 (p) REVERT: I 404 LEU cc_start: 0.7023 (tp) cc_final: 0.6821 (tp) REVERT: I 409 MET cc_start: 0.7300 (ttp) cc_final: 0.6303 (mmp) REVERT: J 41 VAL cc_start: 0.8546 (p) cc_final: 0.8180 (m) REVERT: J 71 TYR cc_start: 0.8155 (m-80) cc_final: 0.7744 (m-10) REVERT: J 138 MET cc_start: 0.2903 (mtm) cc_final: 0.2393 (pmm) REVERT: J 149 MET cc_start: 0.3096 (ptt) cc_final: 0.1354 (mmp) REVERT: J 212 ARG cc_start: 0.6227 (mtt-85) cc_final: 0.5581 (mmm-85) REVERT: J 228 ARG cc_start: 0.8085 (ttt180) cc_final: 0.7261 (ttp80) REVERT: J 229 MET cc_start: 0.6747 (pmm) cc_final: 0.6050 (pmm) REVERT: J 232 GLU cc_start: 0.8873 (tp30) cc_final: 0.8666 (tp30) REVERT: J 234 PHE cc_start: 0.8977 (t80) cc_final: 0.8687 (t80) REVERT: J 350 MET cc_start: 0.3014 (mtm) cc_final: 0.2487 (mmp) REVERT: J 357 ASP cc_start: 0.7468 (t0) cc_final: 0.7068 (t0) REVERT: J 392 LYS cc_start: 0.8128 (mmtm) cc_final: 0.7881 (tmmt) REVERT: K 137 VAL cc_start: 0.8796 (m) cc_final: 0.8409 (p) REVERT: K 144 ASN cc_start: 0.9032 (m-40) cc_final: 0.8792 (m-40) REVERT: K 196 ASP cc_start: 0.9256 (m-30) cc_final: 0.8852 (t70) REVERT: K 262 ARG cc_start: 0.9306 (ttt180) cc_final: 0.8782 (tpp-160) REVERT: K 270 PHE cc_start: 0.8611 (t80) cc_final: 0.8364 (t80) REVERT: K 293 GLN cc_start: 0.8594 (tp-100) cc_final: 0.8220 (tp-100) REVERT: K 297 ILE cc_start: 0.8762 (pt) cc_final: 0.8483 (pt) REVERT: K 315 ILE cc_start: 0.7920 (pt) cc_final: 0.7521 (pt) REVERT: K 318 THR cc_start: 0.7522 (p) cc_final: 0.7251 (p) REVERT: K 360 MET cc_start: 0.4298 (mmt) cc_final: 0.3907 (mtt) REVERT: K 392 LEU cc_start: 0.7967 (tt) cc_final: 0.7009 (mt) REVERT: K 424 PHE cc_start: 0.4221 (m-80) cc_final: 0.3887 (m-80) REVERT: L 127 TYR cc_start: 0.8578 (m-80) cc_final: 0.8249 (m-80) REVERT: L 136 ASP cc_start: 0.7210 (t0) cc_final: 0.6892 (t0) REVERT: L 140 LEU cc_start: 0.8871 (mt) cc_final: 0.8656 (mt) REVERT: L 142 LYS cc_start: 0.8801 (tptp) cc_final: 0.8564 (tptt) REVERT: L 213 LYS cc_start: 0.8204 (mttt) cc_final: 0.7939 (tptt) REVERT: L 243 PHE cc_start: 0.6907 (m-80) cc_final: 0.6660 (m-80) REVERT: L 261 ARG cc_start: 0.9234 (ttt90) cc_final: 0.8951 (ptm160) REVERT: L 266 MET cc_start: 0.8370 (mmp) cc_final: 0.7446 (mtt) REVERT: L 344 ASP cc_start: 0.7212 (m-30) cc_final: 0.6662 (p0) REVERT: L 381 LYS cc_start: 0.9179 (mptt) cc_final: 0.8624 (tptp) REVERT: L 420 ARG cc_start: 0.8338 (ttp80) cc_final: 0.7897 (ptm-80) REVERT: M 56 ASN cc_start: 0.8050 (m-40) cc_final: 0.7794 (m110) REVERT: M 192 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8647 (mp0) REVERT: M 205 ASP cc_start: 0.8226 (t0) cc_final: 0.7922 (t0) REVERT: M 407 GLN cc_start: 0.8917 (mm-40) cc_final: 0.8440 (mp10) REVERT: M 425 ARG cc_start: 0.7078 (mmt-90) cc_final: 0.6821 (ttt180) REVERT: N 92 ASP cc_start: 0.8688 (m-30) cc_final: 0.8037 (p0) REVERT: N 184 LYS cc_start: 0.9552 (mttt) cc_final: 0.9290 (pptt) REVERT: N 188 TYR cc_start: 0.8549 (m-80) cc_final: 0.8314 (m-80) REVERT: N 215 MET cc_start: 0.5940 (tpt) cc_final: 0.3020 (mtp) REVERT: N 217 MET cc_start: 0.1297 (mtt) cc_final: 0.0557 (tmm) REVERT: N 339 MET cc_start: 0.6172 (mtp) cc_final: 0.5742 (mtp) REVERT: N 394 ARG cc_start: 0.7587 (mmp80) cc_final: 0.7211 (mmp80) REVERT: N 534 ASP cc_start: 0.8531 (m-30) cc_final: 0.7845 (p0) REVERT: N 632 LYS cc_start: 0.6218 (mtmt) cc_final: 0.5967 (mtmt) REVERT: N 650 ASP cc_start: 0.8560 (p0) cc_final: 0.8128 (p0) REVERT: N 654 GLN cc_start: 0.9014 (tt0) cc_final: 0.8525 (tt0) REVERT: N 664 LEU cc_start: 0.8424 (mt) cc_final: 0.8095 (tt) REVERT: N 703 GLN cc_start: 0.8764 (tt0) cc_final: 0.8329 (pp30) REVERT: N 772 GLN cc_start: 0.8110 (mt0) cc_final: 0.7785 (mp10) REVERT: O 6 GLU cc_start: 0.9349 (mt-10) cc_final: 0.9086 (mm-30) REVERT: O 145 LYS cc_start: 0.9179 (tptp) cc_final: 0.8825 (tppt) REVERT: O 190 TYR cc_start: 0.9110 (t80) cc_final: 0.8767 (t80) REVERT: O 222 LEU cc_start: 0.8621 (mt) cc_final: 0.8395 (mt) REVERT: O 239 MET cc_start: 0.5672 (tpt) cc_final: 0.5313 (tpt) REVERT: O 256 ASN cc_start: 0.8383 (m-40) cc_final: 0.7892 (p0) REVERT: O 329 MET cc_start: 0.7355 (ppp) cc_final: 0.7063 (ppp) REVERT: P 90 LYS cc_start: 0.8425 (mmpt) cc_final: 0.7931 (tmmt) REVERT: P 154 ASP cc_start: 0.6861 (m-30) cc_final: 0.6304 (p0) REVERT: P 222 ASN cc_start: 0.8961 (m-40) cc_final: 0.8420 (p0) REVERT: P 268 LEU cc_start: 0.9132 (tp) cc_final: 0.8696 (mt) REVERT: P 282 HIS cc_start: 0.9062 (m-70) cc_final: 0.8671 (p-80) REVERT: P 341 LEU cc_start: 0.9306 (mp) cc_final: 0.8933 (tt) REVERT: P 398 LYS cc_start: 0.9037 (pttm) cc_final: 0.8615 (ptmm) REVERT: Q 83 GLU cc_start: 0.7532 (mt-10) cc_final: 0.7273 (mp0) REVERT: Q 167 LYS cc_start: 0.8898 (tptt) cc_final: 0.8556 (ptpt) REVERT: Q 221 MET cc_start: 0.7550 (mmm) cc_final: 0.6822 (mmm) REVERT: Q 349 LYS cc_start: 0.9416 (mttt) cc_final: 0.8826 (tppt) REVERT: R 197 MET cc_start: 0.7158 (ttp) cc_final: 0.6601 (ppp) REVERT: R 267 LYS cc_start: 0.9129 (pttt) cc_final: 0.8691 (mttp) REVERT: R 307 TYR cc_start: 0.9011 (m-10) cc_final: 0.8696 (m-10) REVERT: S 36 LYS cc_start: 0.7659 (tttt) cc_final: 0.7379 (ptpt) REVERT: S 76 PHE cc_start: 0.9013 (t80) cc_final: 0.8806 (t80) REVERT: S 169 CYS cc_start: 0.8195 (t) cc_final: 0.7862 (p) REVERT: S 232 MET cc_start: 0.7942 (mtp) cc_final: 0.7728 (mtp) REVERT: S 280 ASN cc_start: 0.7875 (m-40) cc_final: 0.7586 (t0) REVERT: S 467 PHE cc_start: 0.8522 (m-10) cc_final: 0.8221 (m-10) REVERT: T 153 MET cc_start: -0.0350 (mtt) cc_final: -0.0595 (mmm) REVERT: U 64 ASP cc_start: 0.8217 (m-30) cc_final: 0.7890 (t0) REVERT: U 105 LYS cc_start: 0.9096 (mmtt) cc_final: 0.8545 (ptpt) REVERT: U 137 TYR cc_start: 0.8060 (m-80) cc_final: 0.7776 (m-80) REVERT: U 221 ILE cc_start: 0.8366 (tp) cc_final: 0.8145 (tp) REVERT: U 270 ASN cc_start: 0.8823 (t0) cc_final: 0.8617 (t0) REVERT: U 271 ASP cc_start: 0.8518 (m-30) cc_final: 0.7978 (t70) REVERT: V 37 MET cc_start: 0.8852 (tmm) cc_final: 0.8614 (ptt) REVERT: V 71 MET cc_start: 0.6343 (tpt) cc_final: 0.5657 (tpt) REVERT: V 85 ASP cc_start: 0.7980 (m-30) cc_final: 0.6775 (p0) REVERT: V 87 PHE cc_start: 0.8163 (t80) cc_final: 0.7530 (t80) REVERT: V 91 MET cc_start: 0.8126 (ptt) cc_final: 0.7675 (ptt) REVERT: V 97 GLN cc_start: 0.8854 (mp10) cc_final: 0.8521 (mp10) REVERT: V 210 THR cc_start: 0.9359 (m) cc_final: 0.8933 (m) REVERT: V 214 MET cc_start: 0.8929 (tpp) cc_final: 0.8213 (ptp) REVERT: V 233 LYS cc_start: 0.8927 (tttp) cc_final: 0.8707 (tttp) REVERT: W 41 ARG cc_start: 0.7188 (tpt170) cc_final: 0.6871 (tpp-160) REVERT: W 122 ARG cc_start: 0.9007 (tpm170) cc_final: 0.8368 (tpp-160) REVERT: W 124 GLU cc_start: 0.8959 (tp30) cc_final: 0.8567 (mp0) REVERT: Y 70 ASP cc_start: 0.5681 (m-30) cc_final: 0.4572 (p0) REVERT: Z 65 GLU cc_start: 0.2424 (tp30) cc_final: 0.1392 (mt-10) REVERT: Z 864 MET cc_start: 0.3367 (pmm) cc_final: 0.3100 (pmm) outliers start: 6 outliers final: 0 residues processed: 2193 average time/residue: 0.9492 time to fit residues: 3538.4898 Evaluate side-chains 1512 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1511 time to evaluate : 9.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1199 optimal weight: 20.0000 chunk 913 optimal weight: 2.9990 chunk 630 optimal weight: 3.9990 chunk 134 optimal weight: 10.0000 chunk 579 optimal weight: 9.9990 chunk 815 optimal weight: 4.9990 chunk 1218 optimal weight: 0.0040 chunk 1290 optimal weight: 8.9990 chunk 636 optimal weight: 0.2980 chunk 1155 optimal weight: 1.9990 chunk 347 optimal weight: 9.9990 overall best weight: 1.8598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 64 HIS 3 72 ASN ** 3 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 78 GLN 4 166 GLN 6 89 ASN 6 98 HIS ** 6 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 35 GLN ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 139 HIS ** b 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 91 ASN i 194 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 95 HIS ** a 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 182 HIS ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 181 ASN B 190 HIS C 120 GLN D 16 HIS ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 220 ASN ** j 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 190 HIS ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 99 HIS ** m 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 31 GLN ** l 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 199 GLN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 265 ASN I 102 ASN ** I 190 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** J 25 GLN ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 98 GLN ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 65 ASN ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 34 GLN N 231 ASN ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 352 ASN ** N 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 4 ASN O 345 ASN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 GLN ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 325 HIS R 340 GLN R 401 HIS ** R 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 204 ASN ** W 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 86 HIS W 100 HIS W 102 GLN X 38 ASN ** Z 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 618 GLN ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 771 HIS Z 898 HIS Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7609 moved from start: 0.5886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 108050 Z= 0.201 Angle : 0.592 22.514 145988 Z= 0.308 Chirality : 0.042 0.252 16591 Planarity : 0.004 0.093 18799 Dihedral : 4.265 87.625 14625 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 16.69 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.27 % Favored : 95.52 % Rotamer: Outliers : 0.03 % Allowed : 2.17 % Favored : 97.80 % 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: -0.92 (0.07), residues: 13392 helix: -0.16 (0.07), residues: 5623 sheet: -0.22 (0.11), residues: 1945 loop : -1.08 (0.08), residues: 5824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP S 54 HIS 0.022 0.001 HIS P 431 PHE 0.030 0.002 PHE g 56 TYR 0.042 0.002 TYR L 88 ARG 0.021 0.001 ARG B 99 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1952 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1949 time to evaluate : 9.371 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: 1 79 GLN cc_start: 0.9030 (tt0) cc_final: 0.8432 (tp40) REVERT: 1 140 LYS cc_start: 0.8351 (tptp) cc_final: 0.8150 (tptt) REVERT: 1 143 TYR cc_start: 0.8181 (p90) cc_final: 0.7923 (p90) REVERT: 1 157 CYS cc_start: 0.8940 (m) cc_final: 0.8406 (t) REVERT: 2 97 LEU cc_start: 0.9423 (mt) cc_final: 0.9057 (mp) REVERT: 2 110 GLN cc_start: 0.8631 (tp40) cc_final: 0.7978 (tm-30) REVERT: 3 7 ILE cc_start: 0.9383 (tp) cc_final: 0.9149 (tp) REVERT: 3 32 GLN cc_start: 0.8472 (tp-100) cc_final: 0.8252 (tp-100) REVERT: 3 33 SER cc_start: 0.9054 (p) cc_final: 0.8362 (t) REVERT: 3 67 PHE cc_start: 0.9219 (m-80) cc_final: 0.8917 (m-80) REVERT: 3 69 TYR cc_start: 0.8819 (t80) cc_final: 0.8544 (t80) REVERT: 3 135 ASP cc_start: 0.8813 (m-30) cc_final: 0.8604 (m-30) REVERT: 3 149 MET cc_start: 0.9017 (mmm) cc_final: 0.8763 (mmp) REVERT: 3 157 ASN cc_start: 0.8396 (m-40) cc_final: 0.8022 (t0) REVERT: 3 202 MET cc_start: 0.8962 (ppp) cc_final: 0.8273 (ppp) REVERT: 4 128 LEU cc_start: 0.8613 (mt) cc_final: 0.7891 (mt) REVERT: 5 107 LYS cc_start: 0.8392 (mtmm) cc_final: 0.8141 (mtmm) REVERT: 5 120 MET cc_start: 0.8604 (mmp) cc_final: 0.7924 (mmp) REVERT: 5 127 CYS cc_start: 0.8875 (m) cc_final: 0.7570 (p) REVERT: 5 133 TRP cc_start: 0.9245 (t60) cc_final: 0.8916 (t60) REVERT: 5 161 LEU cc_start: 0.9271 (pp) cc_final: 0.8936 (pp) REVERT: 5 177 CYS cc_start: 0.7862 (m) cc_final: 0.7637 (m) REVERT: 5 179 TYR cc_start: 0.7665 (t80) cc_final: 0.7115 (t80) REVERT: 5 182 LYS cc_start: 0.8516 (tmmt) cc_final: 0.8293 (ttpp) REVERT: 6 49 ILE cc_start: 0.9339 (pt) cc_final: 0.9040 (mt) REVERT: 6 58 TYR cc_start: 0.8966 (t80) cc_final: 0.8729 (t80) REVERT: 6 229 ASP cc_start: 0.9084 (m-30) cc_final: 0.8774 (p0) REVERT: 6 239 LYS cc_start: 0.8246 (ptpt) cc_final: 0.7974 (mttm) REVERT: 7 47 MET cc_start: 0.8488 (ppp) cc_final: 0.8271 (ppp) REVERT: 7 93 MET cc_start: 0.9529 (ttm) cc_final: 0.9303 (ttt) REVERT: 7 135 GLN cc_start: 0.9403 (mp-120) cc_final: 0.9181 (mm-40) REVERT: 7 188 LEU cc_start: 0.9317 (mt) cc_final: 0.8967 (tp) REVERT: b 103 GLU cc_start: 0.8366 (pp20) cc_final: 0.7894 (pp20) REVERT: b 105 CYS cc_start: 0.8605 (m) cc_final: 0.7988 (t) REVERT: b 118 VAL cc_start: 0.9146 (t) cc_final: 0.8835 (t) REVERT: b 165 MET cc_start: 0.8550 (mtp) cc_final: 0.6642 (mtp) REVERT: b 169 GLU cc_start: 0.8316 (pt0) cc_final: 0.8072 (pt0) REVERT: b 172 ASP cc_start: 0.9168 (m-30) cc_final: 0.8924 (m-30) REVERT: b 196 VAL cc_start: 0.8284 (t) cc_final: 0.7880 (m) REVERT: i 170 HIS cc_start: 0.9040 (m90) cc_final: 0.8726 (m-70) REVERT: i 223 ASN cc_start: 0.8406 (t0) cc_final: 0.8093 (t0) REVERT: h 65 GLU cc_start: 0.9060 (tp30) cc_final: 0.8833 (tp30) REVERT: h 126 LEU cc_start: 0.9448 (mt) cc_final: 0.9035 (mt) REVERT: h 172 LEU cc_start: 0.9515 (mt) cc_final: 0.9282 (mm) REVERT: h 202 MET cc_start: 0.7051 (ppp) cc_final: 0.6591 (ppp) REVERT: g 2 ASP cc_start: 0.6956 (t0) cc_final: 0.6061 (t0) REVERT: g 4 ILE cc_start: 0.8151 (mm) cc_final: 0.7840 (mm) REVERT: g 72 ASP cc_start: 0.8416 (t0) cc_final: 0.8180 (t0) REVERT: g 135 TYR cc_start: 0.8409 (m-80) cc_final: 0.8108 (m-80) REVERT: g 141 PHE cc_start: 0.8661 (m-80) cc_final: 0.7864 (m-80) REVERT: f 120 MET cc_start: 0.8137 (tpp) cc_final: 0.7517 (tpt) REVERT: f 159 SER cc_start: 0.9517 (m) cc_final: 0.9124 (t) REVERT: f 161 LEU cc_start: 0.9364 (pp) cc_final: 0.8849 (tt) REVERT: f 200 ASP cc_start: 0.7978 (t0) cc_final: 0.7627 (t0) REVERT: f 236 ILE cc_start: 0.8922 (mm) cc_final: 0.8625 (tt) REVERT: e 71 MET cc_start: 0.8784 (tmm) cc_final: 0.8361 (tmm) REVERT: e 81 ASP cc_start: 0.8689 (t0) cc_final: 0.8484 (t0) REVERT: e 193 TYR cc_start: 0.7412 (m-10) cc_final: 0.6947 (m-10) REVERT: a 43 SER cc_start: 0.8421 (m) cc_final: 0.7846 (p) REVERT: a 45 ILE cc_start: 0.9502 (pt) cc_final: 0.9249 (mp) REVERT: a 101 LYS cc_start: 0.8698 (ptpt) cc_final: 0.8295 (ptpt) REVERT: a 109 TYR cc_start: 0.9000 (m-10) cc_final: 0.8613 (m-80) REVERT: a 153 GLN cc_start: 0.8442 (mm110) cc_final: 0.8012 (tp-100) REVERT: a 166 LEU cc_start: 0.8243 (mt) cc_final: 0.7886 (mt) REVERT: A 106 TYR cc_start: 0.9008 (t80) cc_final: 0.8759 (t80) REVERT: A 114 CYS cc_start: 0.7875 (t) cc_final: 0.7290 (t) REVERT: A 134 MET cc_start: 0.6410 (tpt) cc_final: 0.5752 (tpp) REVERT: A 137 LEU cc_start: 0.9302 (mt) cc_final: 0.9083 (mt) REVERT: A 167 LYS cc_start: 0.8122 (tppt) cc_final: 0.7773 (mtpp) REVERT: A 177 GLU cc_start: 0.9081 (pt0) cc_final: 0.8625 (pm20) REVERT: A 184 ASN cc_start: 0.9253 (m-40) cc_final: 0.8945 (p0) REVERT: A 201 LYS cc_start: 0.9134 (mttt) cc_final: 0.8793 (tppt) REVERT: B 23 TYR cc_start: 0.8572 (m-10) cc_final: 0.8210 (m-80) REVERT: B 38 LYS cc_start: 0.8389 (pptt) cc_final: 0.7748 (tmtt) REVERT: B 66 LEU cc_start: 0.8212 (tp) cc_final: 0.7831 (tp) REVERT: B 90 ARG cc_start: 0.8701 (mtt180) cc_final: 0.8197 (mmt90) REVERT: B 91 LYS cc_start: 0.9316 (tppt) cc_final: 0.9068 (tppt) REVERT: B 118 MET cc_start: 0.9563 (mmm) cc_final: 0.9299 (mmm) REVERT: C 98 TYR cc_start: 0.8870 (t80) cc_final: 0.8398 (t80) REVERT: C 129 ARG cc_start: 0.8541 (ptt-90) cc_final: 0.7491 (ptp-110) REVERT: C 151 SER cc_start: 0.9060 (m) cc_final: 0.8529 (p) REVERT: C 230 PHE cc_start: 0.6579 (m-80) cc_final: 0.6031 (m-80) REVERT: D 34 VAL cc_start: 0.9528 (t) cc_final: 0.9266 (m) REVERT: D 46 CYS cc_start: 0.8367 (p) cc_final: 0.7993 (p) REVERT: D 112 TYR cc_start: 0.8762 (t80) cc_final: 0.8121 (t80) REVERT: D 238 GLN cc_start: 0.9309 (mt0) cc_final: 0.9043 (mt0) REVERT: E 23 GLN cc_start: 0.8125 (mm110) cc_final: 0.7675 (mm110) REVERT: E 40 ILE cc_start: 0.9160 (mt) cc_final: 0.8854 (mm) REVERT: E 78 MET cc_start: 0.7552 (tpt) cc_final: 0.7110 (tpt) REVERT: E 113 THR cc_start: 0.9507 (t) cc_final: 0.9156 (t) REVERT: E 118 ASP cc_start: 0.8654 (m-30) cc_final: 0.8437 (m-30) REVERT: E 134 MET cc_start: 0.5392 (ttp) cc_final: 0.4423 (ttp) REVERT: E 156 PHE cc_start: 0.9063 (m-80) cc_final: 0.7176 (m-80) REVERT: E 164 PHE cc_start: 0.8420 (p90) cc_final: 0.6686 (p90) REVERT: F 13 PHE cc_start: 0.6823 (m-80) cc_final: 0.6518 (m-80) REVERT: F 18 ARG cc_start: 0.8112 (ptt90) cc_final: 0.7702 (ttp80) REVERT: F 62 LYS cc_start: 0.7943 (mmtt) cc_final: 0.7379 (mmtp) REVERT: F 70 MET cc_start: 0.8661 (mmm) cc_final: 0.8268 (mmm) REVERT: F 88 LEU cc_start: 0.9667 (mt) cc_final: 0.9453 (tp) REVERT: F 107 ARG cc_start: 0.8661 (mtt180) cc_final: 0.8245 (ptp-170) REVERT: F 148 GLN cc_start: 0.8221 (mp10) cc_final: 0.7699 (mp10) REVERT: F 153 VAL cc_start: 0.9138 (t) cc_final: 0.8771 (p) REVERT: F 156 LEU cc_start: 0.8050 (mt) cc_final: 0.7638 (mt) REVERT: G 104 LYS cc_start: 0.8895 (mmtt) cc_final: 0.8472 (mmmt) REVERT: G 119 TYR cc_start: 0.8558 (t80) cc_final: 0.8125 (t80) REVERT: G 169 ARG cc_start: 0.8127 (mtm110) cc_final: 0.7690 (mtp85) REVERT: G 181 ASP cc_start: 0.9048 (m-30) cc_final: 0.8214 (t0) REVERT: G 236 LEU cc_start: 0.8862 (pp) cc_final: 0.8628 (tp) REVERT: c 105 TYR cc_start: 0.8768 (t80) cc_final: 0.8393 (t80) REVERT: c 111 MET cc_start: 0.7897 (tpp) cc_final: 0.7615 (tpp) REVERT: j 7 PHE cc_start: 0.7551 (m-80) cc_final: 0.6746 (m-80) REVERT: j 76 SER cc_start: 0.8431 (t) cc_final: 0.8122 (m) REVERT: j 142 PHE cc_start: 0.8704 (m-80) cc_final: 0.8393 (m-10) REVERT: j 156 TYR cc_start: 0.8770 (p90) cc_final: 0.8220 (p90) REVERT: j 175 LEU cc_start: 0.9495 (mt) cc_final: 0.9284 (pp) REVERT: j 250 LEU cc_start: 0.5621 (tp) cc_final: 0.4101 (pp) REVERT: d 56 LEU cc_start: 0.7640 (tp) cc_final: 0.7319 (tp) REVERT: d 230 PHE cc_start: 0.8207 (m-80) cc_final: 0.7762 (m-80) REVERT: n 21 GLU cc_start: 0.8384 (mt-10) cc_final: 0.7959 (mm-30) REVERT: n 79 ASN cc_start: 0.8818 (m-40) cc_final: 0.8410 (t0) REVERT: n 101 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7668 (mp0) REVERT: n 112 TYR cc_start: 0.8742 (t80) cc_final: 0.8446 (t80) REVERT: n 218 ASP cc_start: 0.7277 (t0) cc_final: 0.7016 (t0) REVERT: m 88 MET cc_start: 0.8580 (mmm) cc_final: 0.8305 (tmm) REVERT: m 138 PHE cc_start: 0.6228 (m-80) cc_final: 0.5914 (m-80) REVERT: m 180 GLN cc_start: 0.8614 (mm110) cc_final: 0.8350 (mm-40) REVERT: m 202 LYS cc_start: 0.9231 (tttt) cc_final: 0.8928 (tptp) REVERT: m 206 GLN cc_start: 0.9110 (pt0) cc_final: 0.8801 (pt0) REVERT: m 225 GLN cc_start: 0.8823 (pm20) cc_final: 0.8610 (pm20) REVERT: l 41 ASN cc_start: 0.8620 (m-40) cc_final: 0.8219 (p0) REVERT: l 79 PRO cc_start: 0.9312 (Cg_exo) cc_final: 0.9019 (Cg_endo) REVERT: l 86 ASN cc_start: 0.9488 (p0) cc_final: 0.8896 (p0) REVERT: l 226 ASP cc_start: 0.8474 (m-30) cc_final: 0.8103 (p0) REVERT: k 38 ILE cc_start: 0.9122 (pt) cc_final: 0.8870 (mm) REVERT: H 172 MET cc_start: 0.6501 (ttp) cc_final: 0.6287 (ttp) REVERT: H 197 MET cc_start: 0.8769 (mmm) cc_final: 0.8318 (mmt) REVERT: H 290 MET cc_start: 0.7701 (mmm) cc_final: 0.6904 (mmm) REVERT: H 310 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7062 (mm-30) REVERT: H 336 LEU cc_start: 0.9039 (tp) cc_final: 0.8750 (mt) REVERT: H 352 MET cc_start: 0.4997 (mmp) cc_final: 0.4753 (mmp) REVERT: H 365 LEU cc_start: 0.7818 (tp) cc_final: 0.7408 (mt) REVERT: H 387 ASN cc_start: 0.8778 (m-40) cc_final: 0.8559 (p0) REVERT: H 396 MET cc_start: 0.2191 (ptp) cc_final: 0.1853 (ptp) REVERT: H 409 ARG cc_start: 0.8132 (tmt170) cc_final: 0.7840 (tpt90) REVERT: I 103 PRO cc_start: 0.6984 (Cg_exo) cc_final: 0.6459 (Cg_endo) REVERT: I 128 TYR cc_start: 0.7797 (m-10) cc_final: 0.7590 (m-10) REVERT: I 211 MET cc_start: 0.3461 (mtt) cc_final: 0.2872 (tpt) REVERT: I 222 TYR cc_start: 0.8007 (t80) cc_final: 0.7617 (t80) REVERT: I 256 TYR cc_start: 0.7613 (t80) cc_final: 0.6974 (t80) REVERT: I 278 ILE cc_start: 0.4632 (mt) cc_final: 0.4390 (mt) REVERT: I 299 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7647 (tp30) REVERT: I 359 LYS cc_start: 0.8549 (mttt) cc_final: 0.8157 (mmmt) REVERT: I 381 VAL cc_start: 0.3357 (t) cc_final: 0.2465 (p) REVERT: I 409 MET cc_start: 0.7272 (ttp) cc_final: 0.5887 (mmm) REVERT: J 41 VAL cc_start: 0.8275 (p) cc_final: 0.7711 (m) REVERT: J 71 TYR cc_start: 0.8058 (m-80) cc_final: 0.7850 (m-10) REVERT: J 147 TYR cc_start: 0.5167 (m-80) cc_final: 0.4591 (m-80) REVERT: J 149 MET cc_start: 0.3276 (ptt) cc_final: 0.1650 (mmp) REVERT: J 212 ARG cc_start: 0.6459 (mtt-85) cc_final: 0.6061 (mmt90) REVERT: J 228 ARG cc_start: 0.8020 (ttt180) cc_final: 0.7176 (ttp80) REVERT: J 229 MET cc_start: 0.6395 (pmm) cc_final: 0.5287 (pmm) REVERT: J 232 GLU cc_start: 0.8834 (tp30) cc_final: 0.8409 (tp30) REVERT: J 234 PHE cc_start: 0.8913 (t80) cc_final: 0.8666 (t80) REVERT: J 350 MET cc_start: 0.2977 (mtm) cc_final: 0.2393 (mmp) REVERT: J 357 ASP cc_start: 0.7663 (t0) cc_final: 0.7200 (t0) REVERT: K 69 LYS cc_start: 0.8390 (mmtt) cc_final: 0.8171 (mmtt) REVERT: K 94 LEU cc_start: 0.8163 (mt) cc_final: 0.7954 (mt) REVERT: K 137 VAL cc_start: 0.8763 (m) cc_final: 0.8217 (p) REVERT: K 196 ASP cc_start: 0.9223 (m-30) cc_final: 0.8810 (t70) REVERT: K 255 ARG cc_start: 0.8316 (mtt90) cc_final: 0.7777 (ptp-170) REVERT: K 262 ARG cc_start: 0.9265 (ttt180) cc_final: 0.8691 (tpp-160) REVERT: K 270 PHE cc_start: 0.8581 (t80) cc_final: 0.8325 (t80) REVERT: K 297 ILE cc_start: 0.8843 (pt) cc_final: 0.8560 (pt) REVERT: K 298 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8626 (mt-10) REVERT: K 315 ILE cc_start: 0.8001 (pt) cc_final: 0.7795 (pt) REVERT: K 392 LEU cc_start: 0.8081 (tt) cc_final: 0.7211 (mt) REVERT: K 424 PHE cc_start: 0.4892 (m-80) cc_final: 0.4638 (m-80) REVERT: L 93 ASN cc_start: 0.8726 (t0) cc_final: 0.8052 (t0) REVERT: L 96 LYS cc_start: 0.8571 (pttp) cc_final: 0.8225 (tmtt) REVERT: L 127 TYR cc_start: 0.8660 (m-80) cc_final: 0.8267 (m-80) REVERT: L 140 LEU cc_start: 0.8778 (mt) cc_final: 0.8541 (mt) REVERT: L 170 MET cc_start: 0.0010 (tpt) cc_final: -0.0246 (tpp) REVERT: L 261 ARG cc_start: 0.9302 (ttt90) cc_final: 0.8999 (ptm160) REVERT: L 266 MET cc_start: 0.8405 (mmp) cc_final: 0.7700 (mtt) REVERT: L 381 LYS cc_start: 0.9227 (mptt) cc_final: 0.8532 (tptp) REVERT: L 420 ARG cc_start: 0.8381 (ttp80) cc_final: 0.7887 (ttp80) REVERT: M 210 MET cc_start: 0.7596 (ppp) cc_final: 0.7028 (ppp) REVERT: M 407 GLN cc_start: 0.8917 (mm-40) cc_final: 0.8384 (mp10) REVERT: N 92 ASP cc_start: 0.8656 (m-30) cc_final: 0.8113 (p0) REVERT: N 215 MET cc_start: 0.6183 (tpt) cc_final: 0.5797 (tpt) REVERT: N 217 MET cc_start: 0.1101 (mtt) cc_final: 0.0717 (tmm) REVERT: N 315 ASN cc_start: 0.8708 (m-40) cc_final: 0.8415 (m110) REVERT: N 394 ARG cc_start: 0.7615 (mmp80) cc_final: 0.7272 (mmp80) REVERT: N 485 MET cc_start: 0.8521 (mtt) cc_final: 0.8082 (mmt) REVERT: N 534 ASP cc_start: 0.8761 (m-30) cc_final: 0.7969 (p0) REVERT: N 632 LYS cc_start: 0.6381 (mtmt) cc_final: 0.5936 (mtpt) REVERT: N 650 ASP cc_start: 0.8370 (p0) cc_final: 0.7925 (p0) REVERT: N 664 LEU cc_start: 0.8504 (mt) cc_final: 0.8196 (tt) REVERT: N 736 PHE cc_start: 0.8426 (t80) cc_final: 0.8158 (t80) REVERT: N 772 GLN cc_start: 0.8167 (mt0) cc_final: 0.7777 (mp10) REVERT: O 88 ASP cc_start: 0.8931 (m-30) cc_final: 0.8297 (t70) REVERT: O 145 LYS cc_start: 0.9126 (tptp) cc_final: 0.8808 (tptp) REVERT: O 222 LEU cc_start: 0.8480 (mt) cc_final: 0.8121 (mt) REVERT: O 239 MET cc_start: 0.6049 (tpt) cc_final: 0.5716 (tpt) REVERT: O 256 ASN cc_start: 0.8387 (m-40) cc_final: 0.7917 (p0) REVERT: O 329 MET cc_start: 0.7406 (ppp) cc_final: 0.7015 (ppp) REVERT: P 90 LYS cc_start: 0.8500 (mmpt) cc_final: 0.7969 (tmmt) REVERT: P 154 ASP cc_start: 0.6985 (m-30) cc_final: 0.6503 (p0) REVERT: P 268 LEU cc_start: 0.9100 (tp) cc_final: 0.8676 (mt) REVERT: P 282 HIS cc_start: 0.8911 (m-70) cc_final: 0.8404 (p-80) REVERT: P 341 LEU cc_start: 0.9370 (mp) cc_final: 0.9003 (tt) REVERT: P 420 ASP cc_start: 0.8934 (m-30) cc_final: 0.8437 (p0) REVERT: Q 1 MET cc_start: 0.3672 (ptp) cc_final: 0.2928 (ttp) REVERT: Q 83 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7438 (mp0) REVERT: Q 137 LEU cc_start: 0.8178 (tp) cc_final: 0.7909 (tp) REVERT: Q 167 LYS cc_start: 0.8925 (tptt) cc_final: 0.8532 (ptmt) REVERT: Q 221 MET cc_start: 0.7586 (mmm) cc_final: 0.6829 (mmm) REVERT: Q 349 LYS cc_start: 0.9445 (mttt) cc_final: 0.8864 (tppt) REVERT: Q 380 MET cc_start: 0.8204 (tpp) cc_final: 0.7969 (tpp) REVERT: R 171 MET cc_start: 0.3132 (mmm) cc_final: 0.2257 (mpp) REVERT: R 197 MET cc_start: 0.7242 (ttp) cc_final: 0.6699 (ppp) REVERT: R 267 LYS cc_start: 0.9169 (pttt) cc_final: 0.8731 (mttp) REVERT: R 307 TYR cc_start: 0.9017 (m-10) cc_final: 0.8674 (m-10) REVERT: S 169 CYS cc_start: 0.8122 (t) cc_final: 0.7783 (p) REVERT: S 214 MET cc_start: 0.8030 (mmp) cc_final: 0.6931 (mtt) REVERT: S 232 MET cc_start: 0.8044 (mtp) cc_final: 0.7689 (mtp) REVERT: S 280 ASN cc_start: 0.7775 (m-40) cc_final: 0.7506 (t0) REVERT: S 299 LYS cc_start: 0.8875 (mtpt) cc_final: 0.8574 (mtmm) REVERT: T 153 MET cc_start: -0.0490 (mtt) cc_final: -0.0748 (mmm) REVERT: T 249 MET cc_start: 0.6739 (tpp) cc_final: 0.6531 (tpp) REVERT: U 64 ASP cc_start: 0.8240 (m-30) cc_final: 0.7871 (t0) REVERT: U 79 MET cc_start: 0.7967 (mmm) cc_final: 0.7027 (mmm) REVERT: U 105 LYS cc_start: 0.9146 (mmtt) cc_final: 0.8564 (ptpt) REVERT: U 168 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8406 (mt-10) REVERT: U 193 GLN cc_start: 0.8964 (tp-100) cc_final: 0.8753 (mt0) REVERT: U 194 LEU cc_start: 0.8524 (mt) cc_final: 0.8317 (mt) REVERT: U 221 ILE cc_start: 0.8522 (tp) cc_final: 0.8303 (tp) REVERT: V 37 MET cc_start: 0.8861 (tmm) cc_final: 0.8564 (ptt) REVERT: V 53 MET cc_start: 0.9059 (mpp) cc_final: 0.8848 (mpp) REVERT: V 71 MET cc_start: 0.6760 (tpt) cc_final: 0.6214 (tpt) REVERT: V 85 ASP cc_start: 0.8003 (m-30) cc_final: 0.6712 (p0) REVERT: V 97 GLN cc_start: 0.8913 (mp10) cc_final: 0.8616 (mp10) REVERT: V 124 ASN cc_start: 0.8627 (p0) cc_final: 0.8427 (p0) REVERT: V 214 MET cc_start: 0.8906 (tpp) cc_final: 0.8236 (tpp) REVERT: W 41 ARG cc_start: 0.7425 (tpt170) cc_final: 0.7146 (tpp-160) REVERT: W 124 GLU cc_start: 0.9062 (tp30) cc_final: 0.8694 (tm-30) REVERT: Y 70 ASP cc_start: 0.5476 (m-30) cc_final: 0.4128 (p0) REVERT: Z 65 GLU cc_start: 0.1880 (tp30) cc_final: 0.0716 (mt-10) REVERT: Z 864 MET cc_start: 0.3452 (pmm) cc_final: 0.3238 (pmm) outliers start: 3 outliers final: 2 residues processed: 1952 average time/residue: 0.9218 time to fit residues: 3056.4227 Evaluate side-chains 1370 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1368 time to evaluate : 9.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1074 optimal weight: 7.9990 chunk 732 optimal weight: 3.9990 chunk 18 optimal weight: 10.0000 chunk 960 optimal weight: 7.9990 chunk 532 optimal weight: 10.0000 chunk 1101 optimal weight: 5.9990 chunk 891 optimal weight: 9.9990 chunk 1 optimal weight: 2.9990 chunk 658 optimal weight: 9.9990 chunk 1158 optimal weight: 20.0000 chunk 325 optimal weight: 8.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 108 ASN ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 95 HIS 2 229 GLN 3 64 ASN ** 4 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 241 HIS ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 91 ASN h 169 GLN ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 218 ASN ** f 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 193 HIS ** B 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 120 GLN D 16 HIS ** D 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN E 73 HIS F 43 HIS ** F 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 ASN G 62 GLN ** G 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 228 HIS c 36 GLN c 91 ASN ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 190 HIS ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 ASN n 16 HIS n 94 GLN n 117 GLN ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 91 HIS ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 GLN l 199 GLN k 182 HIS ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 266 GLN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 365 HIS ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 220 GLN ** J 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 293 GLN ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 308 GLN ** K 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 398 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 273 HIS ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 364 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 510 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 117 ASN ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 345 ASN ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 GLN ** P 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 417 HIS Q 54 GLN ** Q 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 186 HIS ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 420 ASN ** R 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 ASN R 340 GLN ** R 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 227 ASN ** S 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 311 GLN S 347 HIS S 437 ASN ** S 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 236 ASN ** U 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 192 ASN U 230 GLN ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 186 GLN ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 29 GLN ** W 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS X 38 ASN Z 110 ASN ** Z 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 215 ASN ** Z 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 378 GLN ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 435 GLN ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 618 GLN Z 763 HIS ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 810 ASN Z 829 GLN ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 898 HIS Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7886 moved from start: 0.7655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.169 108050 Z= 0.455 Angle : 0.904 14.004 145988 Z= 0.474 Chirality : 0.050 0.283 16591 Planarity : 0.006 0.118 18799 Dihedral : 5.579 85.789 14625 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 32.13 Ramachandran Plot: Outliers : 0.22 % Allowed : 5.89 % Favored : 93.88 % Rotamer: Outliers : 0.06 % Allowed : 3.25 % Favored : 96.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.07), residues: 13392 helix: -0.60 (0.06), residues: 5729 sheet: -0.45 (0.11), residues: 1952 loop : -1.33 (0.08), residues: 5711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.088 0.004 TRP 2 193 HIS 0.017 0.003 HIS 1 139 PHE 0.047 0.003 PHE L 245 TYR 0.051 0.003 TYR i 119 ARG 0.024 0.001 ARG A 91 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1666 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1659 time to evaluate : 8.494 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: 1 79 GLN cc_start: 0.9315 (tt0) cc_final: 0.9109 (tm-30) REVERT: 1 125 ASN cc_start: 0.8928 (m-40) cc_final: 0.8719 (m-40) REVERT: 2 110 GLN cc_start: 0.8994 (tp40) cc_final: 0.8401 (tm-30) REVERT: 2 164 MET cc_start: 0.8952 (tmm) cc_final: 0.8675 (tmm) REVERT: 3 32 GLN cc_start: 0.8958 (tp-100) cc_final: 0.8710 (tp-100) REVERT: 3 33 SER cc_start: 0.9490 (p) cc_final: 0.8788 (t) REVERT: 3 67 PHE cc_start: 0.9515 (m-80) cc_final: 0.9117 (m-80) REVERT: 3 69 TYR cc_start: 0.9156 (t80) cc_final: 0.8836 (t80) REVERT: 3 89 GLN cc_start: 0.8863 (tp-100) cc_final: 0.8447 (tp40) REVERT: 3 135 ASP cc_start: 0.8896 (m-30) cc_final: 0.8566 (m-30) REVERT: 3 146 LEU cc_start: 0.9591 (mm) cc_final: 0.9378 (mm) REVERT: 3 149 MET cc_start: 0.9033 (mmm) cc_final: 0.8751 (mmm) REVERT: 3 157 ASN cc_start: 0.8967 (m-40) cc_final: 0.8317 (t0) REVERT: 3 200 LEU cc_start: 0.8731 (mm) cc_final: 0.8488 (mm) REVERT: 4 44 MET cc_start: 0.8330 (tmm) cc_final: 0.7986 (tmm) REVERT: 4 118 GLN cc_start: 0.6872 (mp10) cc_final: 0.6569 (mp10) REVERT: 4 128 LEU cc_start: 0.8959 (mt) cc_final: 0.8646 (mt) REVERT: 4 152 MET cc_start: 0.8719 (tpt) cc_final: 0.8341 (tpp) REVERT: 5 120 MET cc_start: 0.8651 (mmp) cc_final: 0.7701 (mmp) REVERT: 5 179 TYR cc_start: 0.8187 (t80) cc_final: 0.7298 (t80) REVERT: 6 49 ILE cc_start: 0.9620 (pt) cc_final: 0.9256 (mt) REVERT: 6 151 GLU cc_start: 0.8239 (tp30) cc_final: 0.7654 (tp30) REVERT: 6 229 ASP cc_start: 0.9320 (m-30) cc_final: 0.8975 (p0) REVERT: 7 120 LEU cc_start: 0.7776 (mt) cc_final: 0.7511 (pt) REVERT: 7 135 GLN cc_start: 0.9507 (mp-120) cc_final: 0.9278 (mm-40) REVERT: 7 143 LEU cc_start: 0.7161 (mp) cc_final: 0.5970 (mp) REVERT: 7 183 MET cc_start: 0.9313 (mmt) cc_final: 0.9089 (mmm) REVERT: 7 214 MET cc_start: 0.8851 (tpp) cc_final: 0.8580 (ttt) REVERT: 7 221 ASP cc_start: 0.9280 (t0) cc_final: 0.8771 (t0) REVERT: b 95 GLU cc_start: 0.9073 (pm20) cc_final: 0.8618 (pm20) REVERT: b 105 CYS cc_start: 0.8393 (m) cc_final: 0.8094 (t) REVERT: b 165 MET cc_start: 0.8604 (mtp) cc_final: 0.5999 (mtp) REVERT: b 169 GLU cc_start: 0.8345 (pt0) cc_final: 0.7945 (pt0) REVERT: i 98 TYR cc_start: 0.8484 (m-10) cc_final: 0.8028 (m-10) REVERT: h 19 ASP cc_start: 0.8547 (m-30) cc_final: 0.8053 (t0) REVERT: h 78 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8434 (tp30) REVERT: g 101 ASN cc_start: 0.9507 (m-40) cc_final: 0.9271 (m-40) REVERT: g 124 THR cc_start: 0.9456 (m) cc_final: 0.9240 (p) REVERT: g 141 PHE cc_start: 0.8918 (m-80) cc_final: 0.8107 (m-80) REVERT: g 170 LYS cc_start: 0.8917 (pptt) cc_final: 0.8436 (tppt) REVERT: f 120 MET cc_start: 0.8366 (tpp) cc_final: 0.8142 (mmm) REVERT: f 129 PHE cc_start: 0.8976 (t80) cc_final: 0.8576 (t80) REVERT: f 159 SER cc_start: 0.9589 (m) cc_final: 0.9247 (t) REVERT: f 161 LEU cc_start: 0.9557 (pp) cc_final: 0.9218 (tp) REVERT: f 220 LYS cc_start: 0.9096 (mttt) cc_final: 0.8574 (mmmt) REVERT: f 260 TRP cc_start: 0.8379 (p-90) cc_final: 0.8018 (p-90) REVERT: f 284 ASN cc_start: 0.8830 (t0) cc_final: 0.8506 (t0) REVERT: e 23 PRO cc_start: 0.9420 (Cg_exo) cc_final: 0.9213 (Cg_endo) REVERT: e 117 TYR cc_start: 0.9110 (t80) cc_final: 0.8888 (t80) REVERT: e 193 TYR cc_start: 0.7647 (m-10) cc_final: 0.6480 (p90) REVERT: a 101 LYS cc_start: 0.8835 (ptpt) cc_final: 0.8476 (ptpt) REVERT: a 225 SER cc_start: 0.8395 (p) cc_final: 0.7736 (t) REVERT: a 256 LYS cc_start: 0.7759 (tppt) cc_final: 0.7091 (tppt) REVERT: A 81 MET cc_start: 0.8545 (mtp) cc_final: 0.7582 (mtp) REVERT: A 106 TYR cc_start: 0.9132 (t80) cc_final: 0.8899 (t80) REVERT: A 128 TYR cc_start: 0.9008 (m-10) cc_final: 0.8802 (m-80) REVERT: A 141 LEU cc_start: 0.9473 (mt) cc_final: 0.8945 (mt) REVERT: A 184 ASN cc_start: 0.9332 (m-40) cc_final: 0.8992 (p0) REVERT: A 186 PHE cc_start: 0.9191 (t80) cc_final: 0.8744 (t80) REVERT: A 193 HIS cc_start: 0.8676 (m-70) cc_final: 0.8073 (m170) REVERT: A 201 LYS cc_start: 0.9382 (mttt) cc_final: 0.8965 (tppt) REVERT: B 38 LYS cc_start: 0.8654 (pptt) cc_final: 0.8440 (tmtt) REVERT: B 116 LYS cc_start: 0.9555 (ttmm) cc_final: 0.9350 (ttmm) REVERT: B 180 ASN cc_start: 0.8812 (t0) cc_final: 0.8575 (t0) REVERT: B 207 ASP cc_start: 0.9369 (t0) cc_final: 0.9009 (t0) REVERT: C 131 PHE cc_start: 0.6198 (m-10) cc_final: 0.5925 (m-10) REVERT: C 135 PHE cc_start: 0.9014 (m-80) cc_final: 0.8692 (m-80) REVERT: C 152 ASN cc_start: 0.9085 (p0) cc_final: 0.8838 (p0) REVERT: D 112 TYR cc_start: 0.8745 (t80) cc_final: 0.8468 (t80) REVERT: D 173 GLU cc_start: 0.9453 (OUTLIER) cc_final: 0.9166 (pp20) REVERT: D 175 LEU cc_start: 0.9286 (mt) cc_final: 0.9077 (mt) REVERT: D 218 ASP cc_start: 0.8266 (t70) cc_final: 0.7406 (t70) REVERT: D 238 GLN cc_start: 0.9380 (mt0) cc_final: 0.9147 (mp10) REVERT: E 40 ILE cc_start: 0.9201 (mt) cc_final: 0.8787 (mm) REVERT: E 134 MET cc_start: 0.7039 (ttp) cc_final: 0.5476 (ttp) REVERT: E 142 LEU cc_start: 0.9305 (mp) cc_final: 0.9083 (mp) REVERT: E 156 PHE cc_start: 0.9254 (m-80) cc_final: 0.8783 (m-80) REVERT: F 13 PHE cc_start: 0.7212 (m-80) cc_final: 0.6852 (m-80) REVERT: F 62 LYS cc_start: 0.8118 (mmtt) cc_final: 0.7906 (mptt) REVERT: F 88 LEU cc_start: 0.9694 (mt) cc_final: 0.9389 (tp) REVERT: F 148 GLN cc_start: 0.8259 (mp10) cc_final: 0.7651 (mp10) REVERT: F 156 LEU cc_start: 0.8286 (mt) cc_final: 0.7998 (mt) REVERT: F 195 GLU cc_start: 0.9163 (mt-10) cc_final: 0.8669 (tm-30) REVERT: G 15 PHE cc_start: 0.5378 (m-80) cc_final: 0.5137 (m-80) REVERT: G 101 LYS cc_start: 0.9202 (mttt) cc_final: 0.8874 (mtmm) REVERT: G 104 LYS cc_start: 0.9019 (mmtt) cc_final: 0.8519 (mmmt) REVERT: G 119 TYR cc_start: 0.8675 (t80) cc_final: 0.8168 (t80) REVERT: G 181 ASP cc_start: 0.9163 (m-30) cc_final: 0.8282 (t0) REVERT: c 88 ASP cc_start: 0.8887 (t0) cc_final: 0.8658 (t0) REVERT: c 133 MET cc_start: 0.8219 (mmp) cc_final: 0.7571 (mmm) REVERT: c 136 LEU cc_start: 0.9139 (mt) cc_final: 0.8872 (mt) REVERT: j 7 PHE cc_start: 0.8417 (m-80) cc_final: 0.7745 (m-80) REVERT: j 57 MET cc_start: 0.9272 (tpt) cc_final: 0.8704 (tpp) REVERT: j 95 THR cc_start: 0.8738 (m) cc_final: 0.7818 (p) REVERT: j 134 LEU cc_start: 0.9328 (tp) cc_final: 0.9077 (tp) REVERT: j 157 PHE cc_start: 0.8867 (m-10) cc_final: 0.8625 (m-10) REVERT: d 59 GLN cc_start: 0.7781 (mt0) cc_final: 0.6953 (mt0) REVERT: d 135 PHE cc_start: 0.8246 (m-80) cc_final: 0.7844 (m-80) REVERT: d 136 ILE cc_start: 0.9415 (mm) cc_final: 0.9040 (tp) REVERT: d 184 MET cc_start: 0.8245 (mtm) cc_final: 0.8035 (mpp) REVERT: d 230 PHE cc_start: 0.8502 (m-80) cc_final: 0.7827 (m-80) REVERT: n 21 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8256 (mt-10) REVERT: n 79 ASN cc_start: 0.9014 (m-40) cc_final: 0.8812 (m-40) REVERT: n 101 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7789 (mp0) REVERT: m 48 LEU cc_start: 0.9039 (mm) cc_final: 0.8429 (tt) REVERT: m 88 MET cc_start: 0.8644 (mmm) cc_final: 0.8237 (tmm) REVERT: m 90 GLU cc_start: 0.9172 (tp30) cc_final: 0.8454 (tp30) REVERT: m 101 LEU cc_start: 0.9391 (mt) cc_final: 0.9188 (mt) REVERT: m 180 GLN cc_start: 0.8594 (mm110) cc_final: 0.8348 (mm-40) REVERT: m 202 LYS cc_start: 0.9370 (tttt) cc_final: 0.8966 (tptp) REVERT: m 206 GLN cc_start: 0.9192 (pt0) cc_final: 0.8888 (pp30) REVERT: l 9 ASP cc_start: 0.8609 (m-30) cc_final: 0.8051 (p0) REVERT: l 41 ASN cc_start: 0.8863 (m-40) cc_final: 0.8645 (p0) REVERT: l 90 GLN cc_start: 0.9075 (mp10) cc_final: 0.8803 (mp10) REVERT: l 174 ARG cc_start: 0.8580 (ptt90) cc_final: 0.8359 (tmm-80) REVERT: l 226 ASP cc_start: 0.8699 (m-30) cc_final: 0.8377 (p0) REVERT: H 82 TRP cc_start: 0.6690 (m-10) cc_final: 0.6484 (m-10) REVERT: H 169 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8902 (mm-30) REVERT: H 197 MET cc_start: 0.8751 (mmm) cc_final: 0.8297 (mmm) REVERT: H 310 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7395 (mt-10) REVERT: H 336 LEU cc_start: 0.9108 (tp) cc_final: 0.8813 (mt) REVERT: H 365 LEU cc_start: 0.8417 (tp) cc_final: 0.8033 (mt) REVERT: H 367 ARG cc_start: 0.7813 (mtt-85) cc_final: 0.7425 (ptt90) REVERT: H 396 MET cc_start: 0.2319 (ptp) cc_final: 0.1926 (ptp) REVERT: I 211 MET cc_start: 0.3867 (mtt) cc_final: 0.3141 (mmm) REVERT: I 222 TYR cc_start: 0.7873 (t80) cc_final: 0.7489 (t80) REVERT: I 256 TYR cc_start: 0.7390 (t80) cc_final: 0.6938 (t80) REVERT: I 259 ASP cc_start: 0.8932 (m-30) cc_final: 0.8719 (m-30) REVERT: I 299 GLU cc_start: 0.8343 (mt-10) cc_final: 0.8134 (tp30) REVERT: I 359 LYS cc_start: 0.8871 (mttt) cc_final: 0.8602 (mmmt) REVERT: I 409 MET cc_start: 0.7226 (ttp) cc_final: 0.5962 (mmm) REVERT: J 71 TYR cc_start: 0.8110 (m-80) cc_final: 0.7748 (m-10) REVERT: J 149 MET cc_start: 0.5162 (ptt) cc_final: 0.4932 (ptt) REVERT: J 232 GLU cc_start: 0.9008 (tp30) cc_final: 0.8661 (tp30) REVERT: J 390 MET cc_start: 0.8373 (tmm) cc_final: 0.7588 (mmp) REVERT: J 391 ASN cc_start: 0.8462 (t0) cc_final: 0.8038 (t0) REVERT: K 69 LYS cc_start: 0.8561 (mttm) cc_final: 0.8357 (mmtt) REVERT: K 404 GLN cc_start: 0.8151 (mt0) cc_final: 0.7830 (mt0) REVERT: L 96 LYS cc_start: 0.8505 (pttp) cc_final: 0.8079 (tmtt) REVERT: L 117 TYR cc_start: 0.7841 (m-10) cc_final: 0.7450 (m-10) REVERT: L 127 TYR cc_start: 0.9123 (m-80) cc_final: 0.8567 (m-80) REVERT: L 140 LEU cc_start: 0.9092 (mt) cc_final: 0.8748 (mt) REVERT: L 168 TYR cc_start: 0.8630 (m-10) cc_final: 0.8277 (m-80) REVERT: L 266 MET cc_start: 0.8563 (mmp) cc_final: 0.7903 (mtp) REVERT: M 53 HIS cc_start: 0.7597 (m90) cc_final: 0.7345 (m170) REVERT: M 210 MET cc_start: 0.8128 (ppp) cc_final: 0.7617 (ppp) REVERT: M 425 ARG cc_start: 0.7159 (mmt-90) cc_final: 0.6536 (ttt180) REVERT: N 19 SER cc_start: 0.8180 (m) cc_final: 0.7788 (p) REVERT: N 215 MET cc_start: 0.6012 (tpt) cc_final: 0.5659 (tpt) REVERT: N 217 MET cc_start: 0.1866 (mtt) cc_final: 0.1292 (tmm) REVERT: N 315 ASN cc_start: 0.8725 (m-40) cc_final: 0.8429 (m-40) REVERT: N 355 TRP cc_start: 0.8424 (m-90) cc_final: 0.8138 (m-90) REVERT: N 534 ASP cc_start: 0.9100 (m-30) cc_final: 0.8250 (p0) REVERT: N 632 LYS cc_start: 0.6631 (mtmt) cc_final: 0.6360 (mtmt) REVERT: N 650 ASP cc_start: 0.8389 (p0) cc_final: 0.7697 (t70) REVERT: N 909 GLU cc_start: 0.7115 (tp30) cc_final: 0.6805 (tp30) REVERT: N 923 MET cc_start: 0.8018 (pmm) cc_final: 0.7530 (pmm) REVERT: O 6 GLU cc_start: 0.8957 (mp0) cc_final: 0.8677 (pm20) REVERT: O 88 ASP cc_start: 0.8945 (m-30) cc_final: 0.8392 (t70) REVERT: O 239 MET cc_start: 0.5730 (tpt) cc_final: 0.5427 (tpt) REVERT: O 256 ASN cc_start: 0.8259 (m-40) cc_final: 0.7557 (p0) REVERT: O 329 MET cc_start: 0.7490 (ppp) cc_final: 0.7116 (ppp) REVERT: P 51 ASP cc_start: 0.5798 (m-30) cc_final: 0.5371 (t0) REVERT: P 90 LYS cc_start: 0.8560 (mmpt) cc_final: 0.8053 (tmmt) REVERT: P 93 ILE cc_start: 0.7770 (mt) cc_final: 0.7446 (mp) REVERT: P 268 LEU cc_start: 0.9005 (tp) cc_final: 0.8647 (mt) REVERT: P 341 LEU cc_start: 0.9433 (mp) cc_final: 0.9027 (tt) REVERT: P 367 GLU cc_start: 0.9133 (mm-30) cc_final: 0.8757 (mm-30) REVERT: P 420 ASP cc_start: 0.9365 (m-30) cc_final: 0.8739 (p0) REVERT: Q 137 LEU cc_start: 0.8459 (tp) cc_final: 0.8193 (tp) REVERT: Q 159 ASN cc_start: 0.8113 (m-40) cc_final: 0.7609 (p0) REVERT: Q 256 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8286 (tp30) REVERT: Q 259 CYS cc_start: 0.7879 (m) cc_final: 0.7649 (t) REVERT: Q 349 LYS cc_start: 0.9423 (mttt) cc_final: 0.8997 (tppt) REVERT: R 129 GLU cc_start: 0.8992 (mt-10) cc_final: 0.8790 (mp0) REVERT: R 171 MET cc_start: 0.3232 (mmm) cc_final: 0.2179 (mpp) REVERT: R 197 MET cc_start: 0.7929 (ttp) cc_final: 0.7636 (ptt) REVERT: R 265 ASP cc_start: 0.9223 (m-30) cc_final: 0.8699 (m-30) REVERT: R 267 LYS cc_start: 0.9211 (pttt) cc_final: 0.8985 (mttp) REVERT: R 307 TYR cc_start: 0.8887 (m-10) cc_final: 0.8576 (m-10) REVERT: R 392 ARG cc_start: 0.7868 (mmm-85) cc_final: 0.7597 (tpp80) REVERT: S 90 LYS cc_start: 0.9088 (mttp) cc_final: 0.8707 (tptp) REVERT: S 232 MET cc_start: 0.8246 (mtp) cc_final: 0.7937 (mtp) REVERT: S 244 ASN cc_start: 0.8842 (m-40) cc_final: 0.8622 (m-40) REVERT: S 280 ASN cc_start: 0.7925 (m-40) cc_final: 0.7651 (m110) REVERT: S 324 MET cc_start: 0.8005 (mmp) cc_final: 0.7685 (mmp) REVERT: T 187 ASP cc_start: 0.8352 (m-30) cc_final: 0.8042 (t70) REVERT: T 249 MET cc_start: 0.6937 (tpp) cc_final: 0.6668 (tpp) REVERT: U 105 LYS cc_start: 0.9333 (mmtt) cc_final: 0.8988 (mtmt) REVERT: U 195 LYS cc_start: 0.9077 (tttp) cc_final: 0.8855 (tttp) REVERT: U 221 ILE cc_start: 0.8783 (tp) cc_final: 0.8540 (tp) REVERT: U 286 ILE cc_start: 0.9112 (mm) cc_final: 0.8790 (tp) REVERT: V 37 MET cc_start: 0.8796 (tmm) cc_final: 0.8347 (tmm) REVERT: V 47 MET cc_start: 0.4951 (mmm) cc_final: 0.4745 (mmm) REVERT: V 53 MET cc_start: 0.9114 (mpp) cc_final: 0.8533 (mpp) REVERT: V 71 MET cc_start: 0.6566 (tpt) cc_final: 0.5832 (tpt) REVERT: V 87 PHE cc_start: 0.8426 (t80) cc_final: 0.7629 (t80) REVERT: V 91 MET cc_start: 0.8868 (ptt) cc_final: 0.8160 (ptt) REVERT: V 97 GLN cc_start: 0.9046 (mp10) cc_final: 0.8800 (mp10) REVERT: V 103 MET cc_start: 0.7680 (ppp) cc_final: 0.7151 (ppp) REVERT: V 214 MET cc_start: 0.8815 (tpp) cc_final: 0.8268 (tpp) REVERT: V 255 ILE cc_start: 0.7846 (mt) cc_final: 0.7541 (mt) REVERT: W 124 GLU cc_start: 0.9236 (tp30) cc_final: 0.8883 (tm-30) REVERT: Z 73 GLU cc_start: 0.5825 (mt-10) cc_final: 0.5622 (mm-30) REVERT: Z 743 ILE cc_start: 0.5941 (mp) cc_final: 0.5738 (mm) outliers start: 7 outliers final: 3 residues processed: 1666 average time/residue: 0.9182 time to fit residues: 2602.2065 Evaluate side-chains 1171 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1167 time to evaluate : 9.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 434 optimal weight: 0.0370 chunk 1162 optimal weight: 0.9980 chunk 255 optimal weight: 0.9980 chunk 757 optimal weight: 0.0870 chunk 318 optimal weight: 10.0000 chunk 1291 optimal weight: 6.9990 chunk 1072 optimal weight: 5.9990 chunk 598 optimal weight: 7.9990 chunk 107 optimal weight: 0.8980 chunk 427 optimal weight: 8.9990 chunk 678 optimal weight: 9.9990 overall best weight: 0.6036 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 65 GLN ** 4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 55 ASN 7 36 GLN ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 91 ASN i 194 ASN h 169 GLN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 241 HIS e 89 ASN ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS ** B 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 HIS E 99 HIS ** F 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 91 GLN ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 129 GLN j 190 HIS ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 HIS ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 ASN ** n 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 91 HIS ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN l 199 GLN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 295 ASN J 393 ASN ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 264 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 302 GLN K 311 ASN ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 388 GLN K 414 GLN ** L 242 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 510 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 169 ASN ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN R 376 GLN S 143 GLN ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 177 ASN S 227 ASN ** S 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 116 GLN ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 230 GLN ** U 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 111 HIS ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 77 ASN Z 361 HIS ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 391 ASN ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 771 HIS Z 789 GLN Z 810 ASN Z 874 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7776 moved from start: 0.7507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.095 108050 Z= 0.178 Angle : 0.617 15.467 145988 Z= 0.317 Chirality : 0.044 0.283 16591 Planarity : 0.004 0.074 18799 Dihedral : 4.750 85.996 14625 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 17.85 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.25 % Favored : 95.53 % Rotamer: Outliers : 0.04 % Allowed : 1.29 % Favored : 98.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.07), residues: 13392 helix: -0.03 (0.07), residues: 5688 sheet: -0.32 (0.11), residues: 1950 loop : -1.10 (0.08), residues: 5754 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.002 TRP S 54 HIS 0.010 0.001 HIS P 431 PHE 0.033 0.002 PHE A 205 TYR 0.031 0.002 TYR 3 103 ARG 0.011 0.001 ARG H 173 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1770 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1765 time to evaluate : 9.385 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: 1 79 GLN cc_start: 0.9068 (tt0) cc_final: 0.8608 (tp40) REVERT: 1 153 ILE cc_start: 0.9420 (pt) cc_final: 0.8776 (mm) REVERT: 1 157 CYS cc_start: 0.8979 (m) cc_final: 0.8541 (t) REVERT: 1 165 MET cc_start: 0.8712 (mmp) cc_final: 0.8397 (mmm) REVERT: 2 110 GLN cc_start: 0.8445 (tp40) cc_final: 0.7947 (tm-30) REVERT: 2 156 LEU cc_start: 0.8914 (tp) cc_final: 0.8614 (tp) REVERT: 3 7 ILE cc_start: 0.9389 (tp) cc_final: 0.9084 (tp) REVERT: 3 33 SER cc_start: 0.9355 (p) cc_final: 0.8611 (t) REVERT: 3 67 PHE cc_start: 0.9211 (m-80) cc_final: 0.9010 (m-80) REVERT: 3 69 TYR cc_start: 0.9038 (t80) cc_final: 0.8637 (t80) REVERT: 3 78 GLU cc_start: 0.8853 (tp30) cc_final: 0.8463 (tp30) REVERT: 3 135 ASP cc_start: 0.8870 (m-30) cc_final: 0.8425 (m-30) REVERT: 3 146 LEU cc_start: 0.9583 (mm) cc_final: 0.9377 (mm) REVERT: 3 149 MET cc_start: 0.8929 (mmm) cc_final: 0.8558 (mmm) REVERT: 3 157 ASN cc_start: 0.8791 (m-40) cc_final: 0.8048 (t0) REVERT: 4 99 GLN cc_start: 0.8084 (mp10) cc_final: 0.7610 (mt0) REVERT: 4 118 GLN cc_start: 0.7006 (mp10) cc_final: 0.6550 (mp10) REVERT: 4 152 MET cc_start: 0.8739 (tpt) cc_final: 0.8294 (tpp) REVERT: 5 163 TYR cc_start: 0.8344 (t80) cc_final: 0.7903 (t80) REVERT: 5 175 MET cc_start: 0.8562 (ptp) cc_final: 0.7747 (pmm) REVERT: 5 179 TYR cc_start: 0.7852 (t80) cc_final: 0.6860 (t80) REVERT: 5 193 ASP cc_start: 0.8795 (m-30) cc_final: 0.8216 (t0) REVERT: 6 49 ILE cc_start: 0.9514 (pt) cc_final: 0.9092 (mt) REVERT: 6 229 ASP cc_start: 0.9175 (m-30) cc_final: 0.8957 (p0) REVERT: 7 48 LYS cc_start: 0.8791 (mttt) cc_final: 0.7889 (mttt) REVERT: 7 94 GLN cc_start: 0.9039 (mp10) cc_final: 0.8506 (mp10) REVERT: 7 214 MET cc_start: 0.8794 (tpp) cc_final: 0.8456 (ttm) REVERT: 7 221 ASP cc_start: 0.9040 (t0) cc_final: 0.8467 (t0) REVERT: b 22 ILE cc_start: 0.9159 (pt) cc_final: 0.8938 (pt) REVERT: b 47 ASN cc_start: 0.8453 (t0) cc_final: 0.6763 (t0) REVERT: b 105 CYS cc_start: 0.8361 (m) cc_final: 0.7988 (t) REVERT: b 118 VAL cc_start: 0.9219 (t) cc_final: 0.8985 (t) REVERT: b 172 ASP cc_start: 0.9071 (m-30) cc_final: 0.8500 (t0) REVERT: i 82 GLU cc_start: 0.9037 (pm20) cc_final: 0.8728 (pm20) REVERT: i 91 ASN cc_start: 0.9445 (m-40) cc_final: 0.9211 (m110) REVERT: i 118 LYS cc_start: 0.9233 (pptt) cc_final: 0.8787 (pptt) REVERT: i 164 MET cc_start: 0.8646 (tmm) cc_final: 0.8329 (tmm) REVERT: i 174 ASP cc_start: 0.7600 (m-30) cc_final: 0.7386 (m-30) REVERT: i 203 ASP cc_start: 0.8584 (m-30) cc_final: 0.8367 (m-30) REVERT: i 205 CYS cc_start: 0.6211 (t) cc_final: 0.5569 (t) REVERT: h 62 THR cc_start: 0.9503 (t) cc_final: 0.9168 (t) REVERT: h 145 GLN cc_start: 0.8736 (mp10) cc_final: 0.8500 (mp10) REVERT: h 157 ASN cc_start: 0.7766 (m-40) cc_final: 0.7511 (p0) REVERT: g 72 ASP cc_start: 0.8448 (t0) cc_final: 0.8171 (t70) REVERT: g 101 ASN cc_start: 0.9198 (m-40) cc_final: 0.8648 (m-40) REVERT: g 141 PHE cc_start: 0.8795 (m-80) cc_final: 0.8192 (m-80) REVERT: g 170 LYS cc_start: 0.8531 (pptt) cc_final: 0.8217 (mmmt) REVERT: f 120 MET cc_start: 0.8416 (tpp) cc_final: 0.8076 (mmm) REVERT: f 129 PHE cc_start: 0.8874 (t80) cc_final: 0.8610 (t80) REVERT: f 159 SER cc_start: 0.9486 (m) cc_final: 0.9204 (t) REVERT: f 193 ASP cc_start: 0.8952 (p0) cc_final: 0.8713 (p0) REVERT: f 260 TRP cc_start: 0.7939 (p-90) cc_final: 0.7732 (p-90) REVERT: f 284 ASN cc_start: 0.8771 (t0) cc_final: 0.8485 (t0) REVERT: e 71 MET cc_start: 0.8958 (tmm) cc_final: 0.8560 (tmm) REVERT: e 112 ILE cc_start: 0.9353 (mt) cc_final: 0.8981 (mt) REVERT: e 193 TYR cc_start: 0.7436 (m-10) cc_final: 0.7223 (m-10) REVERT: a 43 SER cc_start: 0.8529 (m) cc_final: 0.8140 (p) REVERT: a 93 MET cc_start: 0.8647 (tmm) cc_final: 0.8446 (tmm) REVERT: a 97 GLU cc_start: 0.8403 (tt0) cc_final: 0.8165 (tt0) REVERT: a 101 LYS cc_start: 0.8863 (ptpt) cc_final: 0.8292 (pttm) REVERT: a 139 LYS cc_start: 0.9280 (mtmm) cc_final: 0.9004 (mtmt) REVERT: A 81 MET cc_start: 0.8202 (mtp) cc_final: 0.7499 (mtp) REVERT: A 106 TYR cc_start: 0.8955 (t80) cc_final: 0.8722 (t80) REVERT: A 114 CYS cc_start: 0.7994 (t) cc_final: 0.7587 (t) REVERT: A 141 LEU cc_start: 0.9412 (mt) cc_final: 0.9030 (mt) REVERT: A 184 ASN cc_start: 0.9251 (m-40) cc_final: 0.8899 (p0) REVERT: A 193 HIS cc_start: 0.8650 (m-70) cc_final: 0.8097 (m170) REVERT: A 201 LYS cc_start: 0.9288 (mttt) cc_final: 0.8534 (tppt) REVERT: A 205 PHE cc_start: 0.8177 (m-80) cc_final: 0.7723 (m-80) REVERT: B 38 LYS cc_start: 0.8672 (pptt) cc_final: 0.8267 (tmtt) REVERT: B 99 ARG cc_start: 0.8410 (mmt180) cc_final: 0.8000 (mmp-170) REVERT: B 207 ASP cc_start: 0.9190 (t0) cc_final: 0.8855 (t0) REVERT: C 98 TYR cc_start: 0.8831 (t80) cc_final: 0.8088 (t80) REVERT: C 151 SER cc_start: 0.9391 (m) cc_final: 0.8403 (m) REVERT: C 152 ASN cc_start: 0.8932 (p0) cc_final: 0.8708 (p0) REVERT: D 16 HIS cc_start: 0.8338 (m-70) cc_final: 0.8106 (m-70) REVERT: D 112 TYR cc_start: 0.8638 (t80) cc_final: 0.8247 (t80) REVERT: E 40 ILE cc_start: 0.9139 (mt) cc_final: 0.8853 (mm) REVERT: E 100 ASN cc_start: 0.9129 (m-40) cc_final: 0.8686 (t0) REVERT: E 118 ASP cc_start: 0.8968 (m-30) cc_final: 0.8717 (m-30) REVERT: E 123 PHE cc_start: 0.5534 (m-80) cc_final: 0.4992 (m-80) REVERT: E 134 MET cc_start: 0.6087 (ttp) cc_final: 0.5773 (ttp) REVERT: F 13 PHE cc_start: 0.7045 (m-80) cc_final: 0.6775 (m-80) REVERT: F 62 LYS cc_start: 0.8011 (mmtt) cc_final: 0.7231 (mptt) REVERT: F 70 MET cc_start: 0.8843 (mmm) cc_final: 0.8460 (mmm) REVERT: F 87 TYR cc_start: 0.8739 (t80) cc_final: 0.8484 (t80) REVERT: F 88 LEU cc_start: 0.9679 (mt) cc_final: 0.9419 (tp) REVERT: F 148 GLN cc_start: 0.8058 (mp10) cc_final: 0.7789 (mp10) REVERT: F 153 VAL cc_start: 0.9026 (t) cc_final: 0.8716 (p) REVERT: F 156 LEU cc_start: 0.8068 (mt) cc_final: 0.7853 (mt) REVERT: G 101 LYS cc_start: 0.9202 (mttt) cc_final: 0.8843 (pttp) REVERT: G 104 LYS cc_start: 0.9048 (mmtt) cc_final: 0.8727 (mmmt) REVERT: G 119 TYR cc_start: 0.8591 (t80) cc_final: 0.7916 (t80) REVERT: G 181 ASP cc_start: 0.9118 (m-30) cc_final: 0.8236 (t0) REVERT: G 236 LEU cc_start: 0.8920 (pp) cc_final: 0.8651 (tp) REVERT: c 88 ASP cc_start: 0.8703 (t0) cc_final: 0.8417 (t0) REVERT: c 111 MET cc_start: 0.8254 (tpp) cc_final: 0.7981 (tpp) REVERT: c 133 MET cc_start: 0.7900 (mmp) cc_final: 0.7558 (mmm) REVERT: c 136 LEU cc_start: 0.9046 (mt) cc_final: 0.8708 (mt) REVERT: j 57 MET cc_start: 0.9269 (tpt) cc_final: 0.8707 (tpp) REVERT: j 91 LYS cc_start: 0.9057 (tptt) cc_final: 0.8500 (tppt) REVERT: j 97 TYR cc_start: 0.8320 (t80) cc_final: 0.7997 (t80) REVERT: j 99 ARG cc_start: 0.8045 (mtt90) cc_final: 0.7836 (mtt-85) REVERT: j 118 MET cc_start: 0.8568 (tpt) cc_final: 0.8113 (tpp) REVERT: j 134 LEU cc_start: 0.9241 (tp) cc_final: 0.8946 (tp) REVERT: d 59 GLN cc_start: 0.7368 (mt0) cc_final: 0.6365 (tt0) REVERT: d 135 PHE cc_start: 0.8018 (m-80) cc_final: 0.7763 (m-80) REVERT: d 136 ILE cc_start: 0.9359 (mm) cc_final: 0.8951 (tp) REVERT: d 152 ASN cc_start: 0.8948 (t0) cc_final: 0.8737 (t0) REVERT: d 209 ASP cc_start: 0.8563 (p0) cc_final: 0.8066 (p0) REVERT: d 230 PHE cc_start: 0.8443 (m-80) cc_final: 0.7741 (m-80) REVERT: m 48 LEU cc_start: 0.8953 (mm) cc_final: 0.8366 (tt) REVERT: m 88 MET cc_start: 0.8647 (mmm) cc_final: 0.8184 (tmm) REVERT: m 90 GLU cc_start: 0.9150 (tp30) cc_final: 0.8346 (tp30) REVERT: m 97 VAL cc_start: 0.9586 (t) cc_final: 0.9346 (t) REVERT: m 101 LEU cc_start: 0.9224 (mt) cc_final: 0.8884 (mt) REVERT: m 180 GLN cc_start: 0.8735 (mm110) cc_final: 0.8393 (mm110) REVERT: m 202 LYS cc_start: 0.9282 (tttt) cc_final: 0.8909 (tptp) REVERT: m 208 MET cc_start: 0.7410 (ppp) cc_final: 0.6666 (ppp) REVERT: m 225 GLN cc_start: 0.8676 (pm20) cc_final: 0.8344 (pm20) REVERT: l 9 ASP cc_start: 0.8328 (m-30) cc_final: 0.7775 (p0) REVERT: l 41 ASN cc_start: 0.8710 (m-40) cc_final: 0.8348 (p0) REVERT: l 226 ASP cc_start: 0.8776 (m-30) cc_final: 0.8338 (p0) REVERT: k 136 THR cc_start: 0.8134 (m) cc_final: 0.7888 (m) REVERT: k 238 GLU cc_start: 0.8667 (OUTLIER) cc_final: 0.8198 (mp0) REVERT: H 197 MET cc_start: 0.8704 (mmm) cc_final: 0.8275 (mmt) REVERT: H 283 TYR cc_start: 0.8109 (m-10) cc_final: 0.7520 (m-10) REVERT: H 310 GLU cc_start: 0.7251 (mt-10) cc_final: 0.6948 (mt-10) REVERT: H 336 LEU cc_start: 0.9042 (tp) cc_final: 0.8761 (mt) REVERT: H 365 LEU cc_start: 0.8341 (tp) cc_final: 0.8079 (mt) REVERT: H 387 ASN cc_start: 0.8934 (m-40) cc_final: 0.8679 (m-40) REVERT: H 396 MET cc_start: 0.2397 (ptp) cc_final: 0.2190 (ptp) REVERT: I 211 MET cc_start: 0.4126 (mtt) cc_final: 0.3269 (tpt) REVERT: I 222 TYR cc_start: 0.7851 (t80) cc_final: 0.7254 (t80) REVERT: I 256 TYR cc_start: 0.7437 (t80) cc_final: 0.6626 (t80) REVERT: I 302 ILE cc_start: 0.7890 (pt) cc_final: 0.7666 (pt) REVERT: I 359 LYS cc_start: 0.8825 (mttt) cc_final: 0.8433 (mmmt) REVERT: I 381 VAL cc_start: 0.2860 (t) cc_final: 0.2297 (p) REVERT: I 409 MET cc_start: 0.7084 (ttp) cc_final: 0.6060 (mmm) REVERT: J 47 GLN cc_start: 0.9379 (pt0) cc_final: 0.9123 (pm20) REVERT: J 60 ASP cc_start: 0.8805 (t0) cc_final: 0.8374 (t0) REVERT: J 71 TYR cc_start: 0.7967 (m-80) cc_final: 0.7418 (m-80) REVERT: J 229 MET cc_start: 0.6635 (pmm) cc_final: 0.5629 (mpp) REVERT: J 232 GLU cc_start: 0.8945 (tp30) cc_final: 0.8597 (tp30) REVERT: J 335 MET cc_start: 0.1579 (ptm) cc_final: 0.1362 (ptt) REVERT: J 390 MET cc_start: 0.8375 (tmm) cc_final: 0.7650 (mmp) REVERT: J 391 ASN cc_start: 0.8590 (t0) cc_final: 0.8137 (t0) REVERT: K 94 LEU cc_start: 0.8896 (mm) cc_final: 0.8562 (mm) REVERT: K 135 MET cc_start: 0.8381 (tpp) cc_final: 0.8154 (tpp) REVERT: K 235 ILE cc_start: 0.8415 (mt) cc_final: 0.8124 (mm) REVERT: K 255 ARG cc_start: 0.7952 (mtt90) cc_final: 0.7650 (ptp-170) REVERT: K 262 ARG cc_start: 0.9058 (ttt180) cc_final: 0.8432 (tpp-160) REVERT: K 270 PHE cc_start: 0.8462 (t80) cc_final: 0.8113 (t80) REVERT: K 293 GLN cc_start: 0.8301 (pm20) cc_final: 0.8091 (tm-30) REVERT: K 297 ILE cc_start: 0.8951 (pt) cc_final: 0.7948 (pt) REVERT: K 360 MET cc_start: 0.4420 (mtt) cc_final: 0.4028 (mtt) REVERT: K 392 LEU cc_start: 0.8562 (tt) cc_final: 0.7754 (mt) REVERT: K 404 GLN cc_start: 0.8259 (mt0) cc_final: 0.8015 (mt0) REVERT: L 89 ASP cc_start: 0.8658 (p0) cc_final: 0.7898 (t0) REVERT: L 93 ASN cc_start: 0.8563 (t0) cc_final: 0.7961 (t0) REVERT: L 96 LYS cc_start: 0.8450 (pttp) cc_final: 0.8198 (tmtt) REVERT: L 116 LYS cc_start: 0.8943 (mppt) cc_final: 0.8720 (mppt) REVERT: L 127 TYR cc_start: 0.8940 (m-80) cc_final: 0.8449 (m-80) REVERT: L 156 MET cc_start: 0.7191 (mmm) cc_final: 0.6968 (mmm) REVERT: L 168 TYR cc_start: 0.8485 (m-10) cc_final: 0.8188 (m-80) REVERT: L 213 LYS cc_start: 0.8299 (mttt) cc_final: 0.8098 (tptm) REVERT: L 261 ARG cc_start: 0.9169 (ttt90) cc_final: 0.8862 (ptm160) REVERT: L 266 MET cc_start: 0.8493 (mmp) cc_final: 0.7899 (mtt) REVERT: L 381 LYS cc_start: 0.9247 (mppt) cc_final: 0.8297 (tptp) REVERT: M 53 HIS cc_start: 0.7550 (m90) cc_final: 0.7270 (m170) REVERT: M 151 ASP cc_start: 0.4407 (p0) cc_final: 0.4116 (p0) REVERT: M 210 MET cc_start: 0.7790 (ppp) cc_final: 0.7269 (ppp) REVERT: M 425 ARG cc_start: 0.7165 (mmt-90) cc_final: 0.6780 (ttt180) REVERT: N 92 ASP cc_start: 0.8093 (m-30) cc_final: 0.7845 (m-30) REVERT: N 215 MET cc_start: 0.6412 (tpt) cc_final: 0.6143 (tpt) REVERT: N 217 MET cc_start: 0.1105 (mtt) cc_final: 0.0740 (tmm) REVERT: N 315 ASN cc_start: 0.8883 (m-40) cc_final: 0.8654 (m-40) REVERT: N 355 TRP cc_start: 0.8480 (m-90) cc_final: 0.7906 (m-90) REVERT: N 406 TYR cc_start: 0.7525 (t80) cc_final: 0.7248 (t80) REVERT: N 455 MET cc_start: 0.8695 (ppp) cc_final: 0.8027 (ppp) REVERT: N 471 TYR cc_start: 0.8544 (m-80) cc_final: 0.8190 (m-80) REVERT: N 485 MET cc_start: 0.8308 (mtt) cc_final: 0.8034 (mmt) REVERT: N 534 ASP cc_start: 0.8849 (m-30) cc_final: 0.7826 (p0) REVERT: N 632 LYS cc_start: 0.6291 (mtmt) cc_final: 0.5972 (mtmt) REVERT: N 642 ASP cc_start: 0.9513 (t70) cc_final: 0.9246 (t70) REVERT: N 650 ASP cc_start: 0.8174 (p0) cc_final: 0.7720 (p0) REVERT: N 749 LEU cc_start: 0.9162 (mt) cc_final: 0.8927 (mt) REVERT: N 909 GLU cc_start: 0.7165 (tp30) cc_final: 0.6911 (tp30) REVERT: O 88 ASP cc_start: 0.8906 (m-30) cc_final: 0.8278 (t70) REVERT: O 141 ASN cc_start: 0.8708 (p0) cc_final: 0.8506 (p0) REVERT: O 178 TYR cc_start: 0.8113 (t80) cc_final: 0.7642 (t80) REVERT: O 239 MET cc_start: 0.5601 (tpt) cc_final: 0.5379 (tpt) REVERT: O 256 ASN cc_start: 0.8405 (m-40) cc_final: 0.7639 (p0) REVERT: O 294 MET cc_start: 0.6829 (tmm) cc_final: 0.6301 (tmm) REVERT: O 329 MET cc_start: 0.7465 (ppp) cc_final: 0.7123 (ppp) REVERT: P 51 ASP cc_start: 0.5458 (m-30) cc_final: 0.4995 (t0) REVERT: P 90 LYS cc_start: 0.8509 (mmpt) cc_final: 0.8119 (tmmt) REVERT: P 268 LEU cc_start: 0.9087 (tp) cc_final: 0.8702 (mt) REVERT: P 338 TRP cc_start: 0.6096 (m100) cc_final: 0.5782 (m100) REVERT: P 341 LEU cc_start: 0.9445 (mp) cc_final: 0.9014 (tt) REVERT: P 420 ASP cc_start: 0.9269 (m-30) cc_final: 0.8646 (p0) REVERT: Q 1 MET cc_start: 0.5345 (ptp) cc_final: 0.5054 (ptt) REVERT: Q 137 LEU cc_start: 0.8212 (tp) cc_final: 0.7895 (tt) REVERT: Q 148 LYS cc_start: 0.7581 (tttt) cc_final: 0.7319 (ttpt) REVERT: Q 159 ASN cc_start: 0.8087 (m-40) cc_final: 0.7608 (p0) REVERT: Q 221 MET cc_start: 0.8436 (mtt) cc_final: 0.7930 (mmm) REVERT: Q 349 LYS cc_start: 0.9412 (mttt) cc_final: 0.8873 (tppt) REVERT: Q 383 ASP cc_start: 0.7971 (m-30) cc_final: 0.7711 (m-30) REVERT: R 59 MET cc_start: 0.5432 (ptp) cc_final: 0.5200 (ptp) REVERT: R 171 MET cc_start: 0.3687 (mmm) cc_final: 0.2840 (mpp) REVERT: R 197 MET cc_start: 0.7829 (ttp) cc_final: 0.7514 (ptt) REVERT: R 267 LYS cc_start: 0.9171 (pttt) cc_final: 0.8877 (ptpp) REVERT: R 307 TYR cc_start: 0.9025 (m-10) cc_final: 0.8695 (m-10) REVERT: R 392 ARG cc_start: 0.7691 (mmm-85) cc_final: 0.7162 (mmt180) REVERT: S 82 TYR cc_start: 0.7346 (p90) cc_final: 0.6904 (p90) REVERT: S 90 LYS cc_start: 0.9028 (mttp) cc_final: 0.8672 (tptp) REVERT: S 138 MET cc_start: 0.6941 (mmm) cc_final: 0.6709 (mtt) REVERT: S 214 MET cc_start: 0.7772 (mmp) cc_final: 0.6711 (mtt) REVERT: S 232 MET cc_start: 0.8189 (mtp) cc_final: 0.7832 (mtp) REVERT: S 280 ASN cc_start: 0.7610 (m-40) cc_final: 0.7396 (m110) REVERT: S 299 LYS cc_start: 0.8692 (mtpt) cc_final: 0.8453 (mtmm) REVERT: T 37 ASN cc_start: 0.9172 (m110) cc_final: 0.8946 (t0) REVERT: T 187 ASP cc_start: 0.8274 (m-30) cc_final: 0.8063 (t70) REVERT: U 105 LYS cc_start: 0.9244 (mmtt) cc_final: 0.9011 (mmtm) REVERT: U 168 GLU cc_start: 0.8788 (mt-10) cc_final: 0.8530 (mt-10) REVERT: U 195 LYS cc_start: 0.9099 (tttp) cc_final: 0.8616 (tttp) REVERT: U 221 ILE cc_start: 0.8852 (tp) cc_final: 0.8629 (tp) REVERT: U 283 ARG cc_start: 0.9126 (ttt180) cc_final: 0.8215 (tpp-160) REVERT: U 286 ILE cc_start: 0.9094 (mm) cc_final: 0.8739 (tp) REVERT: V 37 MET cc_start: 0.8858 (tmm) cc_final: 0.8645 (ptt) REVERT: V 47 MET cc_start: 0.4792 (mmm) cc_final: 0.4220 (mmm) REVERT: V 71 MET cc_start: 0.7036 (tpt) cc_final: 0.6571 (tpt) REVERT: V 85 ASP cc_start: 0.8133 (m-30) cc_final: 0.6632 (p0) REVERT: V 87 PHE cc_start: 0.8158 (t80) cc_final: 0.7394 (t80) REVERT: V 91 MET cc_start: 0.8276 (ptt) cc_final: 0.7998 (ptt) REVERT: V 92 MET cc_start: 0.8784 (tpt) cc_final: 0.8451 (tpt) REVERT: V 97 GLN cc_start: 0.9202 (mp10) cc_final: 0.8868 (mp10) REVERT: V 103 MET cc_start: 0.7638 (ppp) cc_final: 0.7075 (ppp) REVERT: V 201 ILE cc_start: 0.8850 (mt) cc_final: 0.8592 (mm) REVERT: V 210 THR cc_start: 0.9596 (m) cc_final: 0.9038 (m) REVERT: V 214 MET cc_start: 0.8771 (tpp) cc_final: 0.8180 (ptp) REVERT: V 265 GLU cc_start: 0.7557 (mm-30) cc_final: 0.6659 (pm20) REVERT: W 118 ILE cc_start: 0.5910 (mm) cc_final: 0.5487 (mm) REVERT: X 97 TYR cc_start: 0.6596 (m-80) cc_final: 0.6282 (m-80) REVERT: Z 65 GLU cc_start: 0.3908 (tp30) cc_final: 0.2950 (mt-10) REVERT: Z 73 GLU cc_start: 0.5687 (mt-10) cc_final: 0.5404 (mm-30) REVERT: Z 124 MET cc_start: 0.3859 (ptp) cc_final: 0.3603 (ptp) REVERT: Z 595 MET cc_start: 0.0572 (mtp) cc_final: 0.0222 (mtt) REVERT: Z 903 MET cc_start: -0.3210 (mmm) cc_final: -0.3509 (mmm) outliers start: 5 outliers final: 0 residues processed: 1770 average time/residue: 0.9312 time to fit residues: 2800.7044 Evaluate side-chains 1279 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1278 time to evaluate : 9.400 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1245 optimal weight: 20.0000 chunk 145 optimal weight: 10.0000 chunk 735 optimal weight: 9.9990 chunk 943 optimal weight: 0.0040 chunk 730 optimal weight: 9.9990 chunk 1087 optimal weight: 6.9990 chunk 721 optimal weight: 0.0570 chunk 1286 optimal weight: 0.0980 chunk 805 optimal weight: 1.9990 chunk 784 optimal weight: 0.6980 chunk 594 optimal weight: 10.0000 overall best weight: 0.5712 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN ** 4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 81 HIS ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 241 HIS e 127 HIS ** e 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 59 ASN A 181 ASN A 209 HIS B 123 GLN ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 99 HIS ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 20 GLN j 190 HIS ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 ASN ** n 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 91 HIS l 199 GLN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 ASN ** I 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 264 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 242 ASN ** L 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 187 ASN ** N 510 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 GLN ** Q 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN S 20 HIS S 244 ASN S 311 GLN ** S 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 116 GLN T 258 ASN U 192 ASN U 230 GLN ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 539 ASN Z 810 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7758 moved from start: 0.7581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.071 108050 Z= 0.163 Angle : 0.587 16.913 145988 Z= 0.301 Chirality : 0.043 0.252 16591 Planarity : 0.004 0.078 18799 Dihedral : 4.502 85.602 14625 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 16.75 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.61 % Favored : 95.17 % Rotamer: Outliers : 0.01 % Allowed : 0.95 % Favored : 99.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.07), residues: 13392 helix: 0.16 (0.07), residues: 5700 sheet: -0.22 (0.12), residues: 1938 loop : -0.98 (0.08), residues: 5754 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP S 54 HIS 0.014 0.001 HIS V 40 PHE 0.045 0.001 PHE m 138 TYR 0.037 0.001 TYR 3 103 ARG 0.009 0.001 ARG M 366 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1722 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1721 time to evaluate : 8.735 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: 1 79 GLN cc_start: 0.9093 (tt0) cc_final: 0.8786 (pp30) REVERT: 1 116 ILE cc_start: 0.8722 (tt) cc_final: 0.8493 (tt) REVERT: 1 153 ILE cc_start: 0.9412 (pt) cc_final: 0.8776 (mm) REVERT: 1 157 CYS cc_start: 0.8983 (m) cc_final: 0.8544 (t) REVERT: 2 65 ARG cc_start: 0.8889 (ttp-170) cc_final: 0.8278 (tmt170) REVERT: 2 110 GLN cc_start: 0.8424 (tp40) cc_final: 0.7888 (tm-30) REVERT: 2 156 LEU cc_start: 0.8773 (tp) cc_final: 0.8392 (tp) REVERT: 3 33 SER cc_start: 0.9135 (p) cc_final: 0.8696 (t) REVERT: 3 69 TYR cc_start: 0.9101 (t80) cc_final: 0.8661 (t80) REVERT: 3 78 GLU cc_start: 0.8873 (tp30) cc_final: 0.8516 (tp30) REVERT: 3 135 ASP cc_start: 0.8765 (m-30) cc_final: 0.8473 (m-30) REVERT: 3 146 LEU cc_start: 0.9577 (mm) cc_final: 0.9346 (mm) REVERT: 3 149 MET cc_start: 0.8935 (mmm) cc_final: 0.8557 (mmm) REVERT: 3 157 ASN cc_start: 0.8783 (m-40) cc_final: 0.8057 (t0) REVERT: 4 118 GLN cc_start: 0.6907 (mp10) cc_final: 0.6563 (mp10) REVERT: 4 128 LEU cc_start: 0.8587 (mt) cc_final: 0.8345 (mt) REVERT: 4 152 MET cc_start: 0.8549 (tpt) cc_final: 0.7917 (mmm) REVERT: 5 105 THR cc_start: 0.9003 (p) cc_final: 0.8583 (p) REVERT: 5 138 CYS cc_start: 0.8977 (p) cc_final: 0.8776 (p) REVERT: 5 163 TYR cc_start: 0.8315 (t80) cc_final: 0.7560 (t80) REVERT: 5 175 MET cc_start: 0.8427 (ptp) cc_final: 0.7649 (pmm) REVERT: 5 179 TYR cc_start: 0.7728 (t80) cc_final: 0.7432 (t80) REVERT: 5 193 ASP cc_start: 0.8720 (m-30) cc_final: 0.8397 (t0) REVERT: 6 22 ASN cc_start: 0.9097 (t0) cc_final: 0.8897 (t0) REVERT: 6 49 ILE cc_start: 0.9493 (pt) cc_final: 0.9079 (mt) REVERT: 6 229 ASP cc_start: 0.9175 (m-30) cc_final: 0.8966 (p0) REVERT: 7 48 LYS cc_start: 0.8809 (mttt) cc_final: 0.7937 (mttt) REVERT: 7 94 GLN cc_start: 0.8711 (mp10) cc_final: 0.8309 (mm-40) REVERT: 7 97 GLU cc_start: 0.9259 (pt0) cc_final: 0.8664 (pt0) REVERT: 7 135 GLN cc_start: 0.9300 (mp-120) cc_final: 0.8925 (mp10) REVERT: 7 140 MET cc_start: 0.8787 (mmt) cc_final: 0.8539 (mmm) REVERT: 7 188 LEU cc_start: 0.9332 (mt) cc_final: 0.8981 (tp) REVERT: 7 221 ASP cc_start: 0.8869 (t0) cc_final: 0.8167 (t70) REVERT: b 83 GLU cc_start: 0.8791 (mm-30) cc_final: 0.8306 (mp0) REVERT: b 105 CYS cc_start: 0.8515 (m) cc_final: 0.8102 (t) REVERT: b 165 MET cc_start: 0.8421 (mtp) cc_final: 0.7772 (mtp) REVERT: b 172 ASP cc_start: 0.9003 (m-30) cc_final: 0.8641 (t0) REVERT: i 82 GLU cc_start: 0.9010 (pm20) cc_final: 0.8741 (pm20) REVERT: i 110 GLN cc_start: 0.8086 (pm20) cc_final: 0.7489 (pm20) REVERT: i 118 LYS cc_start: 0.9252 (pptt) cc_final: 0.8856 (pptt) REVERT: h 7 ILE cc_start: 0.9367 (mt) cc_final: 0.9075 (mt) REVERT: h 43 ILE cc_start: 0.9573 (mt) cc_final: 0.9097 (mt) REVERT: h 53 ILE cc_start: 0.9533 (mt) cc_final: 0.9110 (pt) REVERT: h 66 MET cc_start: 0.8270 (ppp) cc_final: 0.8046 (ppp) REVERT: h 68 ARG cc_start: 0.9516 (ttm-80) cc_final: 0.9113 (ttt180) REVERT: h 126 LEU cc_start: 0.9317 (mt) cc_final: 0.9044 (mt) REVERT: h 137 ILE cc_start: 0.9262 (mm) cc_final: 0.8470 (mm) REVERT: h 202 MET cc_start: 0.7806 (ppp) cc_final: 0.7241 (tmm) REVERT: g 72 ASP cc_start: 0.8378 (t0) cc_final: 0.8100 (t0) REVERT: g 101 ASN cc_start: 0.9237 (m-40) cc_final: 0.8556 (m-40) REVERT: g 141 PHE cc_start: 0.8702 (m-80) cc_final: 0.8207 (m-80) REVERT: g 166 GLN cc_start: 0.8538 (mp10) cc_final: 0.8308 (mp10) REVERT: g 170 LYS cc_start: 0.8623 (pptt) cc_final: 0.8261 (mmmt) REVERT: f 120 MET cc_start: 0.8340 (tpp) cc_final: 0.8088 (mmm) REVERT: f 129 PHE cc_start: 0.8879 (t80) cc_final: 0.8370 (t80) REVERT: f 144 ARG cc_start: 0.9424 (mpp80) cc_final: 0.9214 (mpp80) REVERT: f 159 SER cc_start: 0.9497 (m) cc_final: 0.9148 (t) REVERT: f 200 ASP cc_start: 0.7330 (t70) cc_final: 0.6900 (t0) REVERT: f 220 LYS cc_start: 0.8820 (mttt) cc_final: 0.8527 (mppt) REVERT: f 284 ASN cc_start: 0.8676 (t0) cc_final: 0.8474 (t0) REVERT: e 71 MET cc_start: 0.8955 (tmm) cc_final: 0.8720 (tmm) REVERT: e 81 ASP cc_start: 0.8549 (t70) cc_final: 0.8343 (t0) REVERT: e 112 ILE cc_start: 0.9310 (mt) cc_final: 0.9110 (mt) REVERT: e 150 TYR cc_start: 0.8806 (p90) cc_final: 0.8583 (p90) REVERT: a 43 SER cc_start: 0.8298 (m) cc_final: 0.7941 (p) REVERT: a 58 ASP cc_start: 0.8194 (p0) cc_final: 0.7987 (p0) REVERT: a 109 TYR cc_start: 0.8541 (m-80) cc_final: 0.8234 (m-80) REVERT: a 139 LYS cc_start: 0.9308 (mtmm) cc_final: 0.8999 (mtmt) REVERT: A 106 TYR cc_start: 0.8984 (t80) cc_final: 0.8773 (t80) REVERT: A 114 CYS cc_start: 0.7917 (t) cc_final: 0.7631 (t) REVERT: A 184 ASN cc_start: 0.9276 (m-40) cc_final: 0.8921 (p0) REVERT: A 193 HIS cc_start: 0.8459 (m-70) cc_final: 0.7945 (m170) REVERT: A 195 ASN cc_start: 0.8313 (m-40) cc_final: 0.7693 (p0) REVERT: A 201 LYS cc_start: 0.9243 (mttt) cc_final: 0.8798 (ttmm) REVERT: B 38 LYS cc_start: 0.8502 (pptt) cc_final: 0.8191 (tmtt) REVERT: B 99 ARG cc_start: 0.8251 (mmt180) cc_final: 0.7982 (mmp-170) REVERT: B 116 LYS cc_start: 0.9534 (ttmm) cc_final: 0.9214 (ttpp) REVERT: B 207 ASP cc_start: 0.9169 (t0) cc_final: 0.8825 (t0) REVERT: C 131 PHE cc_start: 0.6385 (m-10) cc_final: 0.6127 (m-10) REVERT: C 151 SER cc_start: 0.9290 (m) cc_final: 0.8685 (m) REVERT: C 152 ASN cc_start: 0.8784 (p0) cc_final: 0.8576 (p0) REVERT: D 112 TYR cc_start: 0.9136 (t80) cc_final: 0.8705 (t80) REVERT: E 15 PHE cc_start: 0.7096 (t80) cc_final: 0.6745 (t80) REVERT: E 40 ILE cc_start: 0.9159 (mt) cc_final: 0.8827 (mm) REVERT: E 73 HIS cc_start: 0.8358 (m-70) cc_final: 0.8154 (m-70) REVERT: E 78 MET cc_start: 0.7490 (tpt) cc_final: 0.7061 (tpp) REVERT: E 90 GLU cc_start: 0.9369 (mt-10) cc_final: 0.9050 (mt-10) REVERT: E 100 ASN cc_start: 0.9105 (m-40) cc_final: 0.8785 (t0) REVERT: E 113 THR cc_start: 0.9549 (t) cc_final: 0.9246 (t) REVERT: E 118 ASP cc_start: 0.8923 (m-30) cc_final: 0.8680 (m-30) REVERT: E 134 MET cc_start: 0.6169 (ttp) cc_final: 0.4850 (ttp) REVERT: E 164 PHE cc_start: 0.8728 (p90) cc_final: 0.8487 (p90) REVERT: F 13 PHE cc_start: 0.7026 (m-80) cc_final: 0.6729 (m-80) REVERT: F 55 GLU cc_start: 0.6822 (pm20) cc_final: 0.6616 (pm20) REVERT: F 62 LYS cc_start: 0.7845 (mmtt) cc_final: 0.7285 (mmtp) REVERT: F 70 MET cc_start: 0.8865 (mmm) cc_final: 0.8470 (mmm) REVERT: F 88 LEU cc_start: 0.9673 (mt) cc_final: 0.9420 (tp) REVERT: F 153 VAL cc_start: 0.9036 (t) cc_final: 0.8709 (p) REVERT: F 156 LEU cc_start: 0.7964 (mt) cc_final: 0.7662 (mt) REVERT: G 101 LYS cc_start: 0.9018 (mttt) cc_final: 0.8664 (mtmm) REVERT: G 104 LYS cc_start: 0.8956 (mmtt) cc_final: 0.8706 (mmmt) REVERT: G 115 ARG cc_start: 0.8779 (mpp80) cc_final: 0.8378 (mpp80) REVERT: G 119 TYR cc_start: 0.8478 (t80) cc_final: 0.7876 (t80) REVERT: G 181 ASP cc_start: 0.9207 (m-30) cc_final: 0.8306 (t0) REVERT: G 236 LEU cc_start: 0.8866 (pp) cc_final: 0.8638 (tp) REVERT: c 103 PHE cc_start: 0.9032 (t80) cc_final: 0.8478 (t80) REVERT: c 127 TYR cc_start: 0.9021 (m-80) cc_final: 0.8631 (m-80) REVERT: c 133 MET cc_start: 0.7747 (mmp) cc_final: 0.7500 (mmm) REVERT: c 136 LEU cc_start: 0.8996 (mt) cc_final: 0.8693 (mt) REVERT: j 57 MET cc_start: 0.9284 (tpt) cc_final: 0.8735 (tpp) REVERT: j 87 ASP cc_start: 0.8572 (m-30) cc_final: 0.8334 (m-30) REVERT: j 97 TYR cc_start: 0.8415 (t80) cc_final: 0.7895 (t80) REVERT: j 99 ARG cc_start: 0.7900 (mtt90) cc_final: 0.6836 (mtt-85) REVERT: j 101 TYR cc_start: 0.8626 (m-10) cc_final: 0.8142 (m-10) REVERT: j 118 MET cc_start: 0.8568 (tpt) cc_final: 0.8090 (tpp) REVERT: j 128 ARG cc_start: 0.7069 (mmp80) cc_final: 0.6867 (mmp80) REVERT: j 134 LEU cc_start: 0.9174 (tp) cc_final: 0.8941 (tp) REVERT: j 178 ARG cc_start: 0.9239 (tpm170) cc_final: 0.9011 (tpm170) REVERT: d 59 GLN cc_start: 0.7341 (mt0) cc_final: 0.6449 (tt0) REVERT: d 104 GLU cc_start: 0.8863 (pm20) cc_final: 0.8645 (mp0) REVERT: d 152 ASN cc_start: 0.8930 (t0) cc_final: 0.8684 (t0) REVERT: d 209 ASP cc_start: 0.8562 (p0) cc_final: 0.8056 (p0) REVERT: d 230 PHE cc_start: 0.8404 (m-80) cc_final: 0.7771 (m-80) REVERT: m 48 LEU cc_start: 0.8979 (mm) cc_final: 0.8391 (tt) REVERT: m 90 GLU cc_start: 0.9107 (tp30) cc_final: 0.8310 (tp30) REVERT: m 102 TYR cc_start: 0.9163 (m-80) cc_final: 0.8798 (m-10) REVERT: m 180 GLN cc_start: 0.8703 (mm110) cc_final: 0.8365 (mm110) REVERT: m 202 LYS cc_start: 0.9248 (tttt) cc_final: 0.8916 (tptp) REVERT: m 208 MET cc_start: 0.7367 (ppp) cc_final: 0.5979 (ppp) REVERT: m 225 GLN cc_start: 0.8710 (pm20) cc_final: 0.8380 (pm20) REVERT: l 9 ASP cc_start: 0.8252 (m-30) cc_final: 0.7757 (p0) REVERT: l 41 ASN cc_start: 0.8669 (m-40) cc_final: 0.8348 (p0) REVERT: l 77 LEU cc_start: 0.9482 (tp) cc_final: 0.9242 (tt) REVERT: l 79 PRO cc_start: 0.9403 (Cg_exo) cc_final: 0.8938 (Cg_endo) REVERT: l 86 ASN cc_start: 0.9407 (p0) cc_final: 0.8937 (p0) REVERT: l 226 ASP cc_start: 0.8745 (m-30) cc_final: 0.8284 (p0) REVERT: k 67 ILE cc_start: 0.9374 (mt) cc_final: 0.9167 (mt) REVERT: H 197 MET cc_start: 0.8740 (mmm) cc_final: 0.8385 (mmm) REVERT: H 283 TYR cc_start: 0.7924 (m-10) cc_final: 0.7469 (m-10) REVERT: H 310 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6897 (mt-10) REVERT: H 336 LEU cc_start: 0.8958 (tp) cc_final: 0.8681 (mt) REVERT: H 365 LEU cc_start: 0.8269 (tp) cc_final: 0.8020 (mt) REVERT: H 387 ASN cc_start: 0.8912 (m-40) cc_final: 0.8658 (m-40) REVERT: H 396 MET cc_start: 0.2379 (ptp) cc_final: 0.2179 (ptp) REVERT: H 409 ARG cc_start: 0.8154 (tmt170) cc_final: 0.7816 (tpt90) REVERT: I 128 TYR cc_start: 0.7584 (m-80) cc_final: 0.7332 (m-80) REVERT: I 211 MET cc_start: 0.4250 (mtt) cc_final: 0.3325 (tpt) REVERT: I 222 TYR cc_start: 0.7852 (t80) cc_final: 0.7210 (t80) REVERT: I 256 TYR cc_start: 0.7332 (t80) cc_final: 0.6598 (t80) REVERT: I 284 ILE cc_start: 0.6881 (mt) cc_final: 0.6622 (mt) REVERT: I 359 LYS cc_start: 0.8820 (mttt) cc_final: 0.8425 (mmmt) REVERT: I 381 VAL cc_start: 0.2785 (t) cc_final: 0.2229 (p) REVERT: I 409 MET cc_start: 0.7056 (ttp) cc_final: 0.6073 (mmm) REVERT: J 47 GLN cc_start: 0.9416 (pt0) cc_final: 0.9196 (pm20) REVERT: J 121 MET cc_start: 0.7826 (ppp) cc_final: 0.7461 (ppp) REVERT: J 147 TYR cc_start: 0.5340 (m-80) cc_final: 0.4944 (m-80) REVERT: J 149 MET cc_start: 0.6401 (ppp) cc_final: 0.4955 (mmp) REVERT: J 229 MET cc_start: 0.6798 (pmm) cc_final: 0.5712 (mpp) REVERT: J 232 GLU cc_start: 0.8942 (tp30) cc_final: 0.8639 (tp30) REVERT: J 236 MET cc_start: 0.8527 (ptm) cc_final: 0.8098 (ptm) REVERT: J 390 MET cc_start: 0.8446 (tmm) cc_final: 0.7748 (mmp) REVERT: J 391 ASN cc_start: 0.8683 (t0) cc_final: 0.8237 (t0) REVERT: K 74 HIS cc_start: 0.9217 (t-90) cc_final: 0.8996 (t-90) REVERT: K 94 LEU cc_start: 0.8763 (mm) cc_final: 0.8532 (mm) REVERT: K 135 MET cc_start: 0.8367 (tpp) cc_final: 0.8157 (tpp) REVERT: K 235 ILE cc_start: 0.8405 (mt) cc_final: 0.8105 (mm) REVERT: K 255 ARG cc_start: 0.7920 (mtt90) cc_final: 0.7593 (ptp-170) REVERT: K 262 ARG cc_start: 0.9166 (ttt180) cc_final: 0.8473 (tpp-160) REVERT: K 270 PHE cc_start: 0.8515 (t80) cc_final: 0.8122 (t80) REVERT: K 297 ILE cc_start: 0.8906 (pt) cc_final: 0.8693 (pt) REVERT: K 303 MET cc_start: 0.8536 (mmp) cc_final: 0.8259 (mmp) REVERT: K 360 MET cc_start: 0.4197 (mtt) cc_final: 0.3873 (mtt) REVERT: K 392 LEU cc_start: 0.8559 (tt) cc_final: 0.7763 (mt) REVERT: K 404 GLN cc_start: 0.8180 (mt0) cc_final: 0.7931 (mt0) REVERT: L 89 ASP cc_start: 0.8596 (p0) cc_final: 0.7745 (t0) REVERT: L 93 ASN cc_start: 0.8643 (t0) cc_final: 0.8065 (t0) REVERT: L 96 LYS cc_start: 0.8515 (pttp) cc_final: 0.8179 (tmtt) REVERT: L 116 LYS cc_start: 0.8975 (mppt) cc_final: 0.8712 (mppt) REVERT: L 127 TYR cc_start: 0.8937 (m-80) cc_final: 0.8522 (m-80) REVERT: L 168 TYR cc_start: 0.8492 (m-10) cc_final: 0.8163 (m-80) REVERT: L 266 MET cc_start: 0.8509 (mmp) cc_final: 0.7909 (mtt) REVERT: L 381 LYS cc_start: 0.9079 (mppt) cc_final: 0.8263 (tptp) REVERT: M 53 HIS cc_start: 0.7591 (m90) cc_final: 0.7321 (m170) REVERT: M 151 ASP cc_start: 0.4493 (p0) cc_final: 0.4229 (p0) REVERT: M 210 MET cc_start: 0.7719 (ppp) cc_final: 0.7237 (ppp) REVERT: N 23 TYR cc_start: 0.7284 (m-10) cc_final: 0.7083 (m-80) REVERT: N 92 ASP cc_start: 0.8093 (m-30) cc_final: 0.7842 (m-30) REVERT: N 215 MET cc_start: 0.6283 (tpt) cc_final: 0.6010 (tpt) REVERT: N 217 MET cc_start: 0.0989 (mtt) cc_final: 0.0632 (tmm) REVERT: N 315 ASN cc_start: 0.8890 (m-40) cc_final: 0.8670 (m110) REVERT: N 355 TRP cc_start: 0.8431 (m-90) cc_final: 0.7868 (m-90) REVERT: N 471 TYR cc_start: 0.8567 (m-80) cc_final: 0.8236 (m-10) REVERT: N 485 MET cc_start: 0.8283 (mtt) cc_final: 0.8042 (mmt) REVERT: N 534 ASP cc_start: 0.8850 (m-30) cc_final: 0.7828 (p0) REVERT: N 632 LYS cc_start: 0.6158 (mtmt) cc_final: 0.5909 (mtmt) REVERT: N 642 ASP cc_start: 0.9506 (t70) cc_final: 0.9155 (t70) REVERT: N 909 GLU cc_start: 0.7133 (tp30) cc_final: 0.6902 (tp30) REVERT: O 88 ASP cc_start: 0.8920 (m-30) cc_final: 0.8301 (t70) REVERT: O 141 ASN cc_start: 0.8626 (p0) cc_final: 0.8363 (p0) REVERT: O 178 TYR cc_start: 0.8050 (t80) cc_final: 0.7814 (t80) REVERT: O 256 ASN cc_start: 0.8401 (m-40) cc_final: 0.7727 (p0) REVERT: O 294 MET cc_start: 0.7070 (tmm) cc_final: 0.6589 (tmm) REVERT: O 329 MET cc_start: 0.7413 (ppp) cc_final: 0.7079 (ppp) REVERT: P 51 ASP cc_start: 0.5678 (m-30) cc_final: 0.5162 (t0) REVERT: P 90 LYS cc_start: 0.8818 (mmpt) cc_final: 0.8467 (tmmt) REVERT: P 268 LEU cc_start: 0.9111 (tp) cc_final: 0.8695 (mt) REVERT: P 338 TRP cc_start: 0.5948 (m100) cc_final: 0.5726 (m100) REVERT: P 341 LEU cc_start: 0.9435 (mp) cc_final: 0.9000 (tp) REVERT: P 420 ASP cc_start: 0.9176 (m-30) cc_final: 0.8481 (p0) REVERT: Q 137 LEU cc_start: 0.8300 (tp) cc_final: 0.8082 (tt) REVERT: Q 159 ASN cc_start: 0.7881 (m-40) cc_final: 0.7446 (p0) REVERT: Q 221 MET cc_start: 0.8430 (mtt) cc_final: 0.7889 (mmm) REVERT: Q 332 ARG cc_start: 0.9274 (tmt-80) cc_final: 0.8963 (tpt90) REVERT: Q 349 LYS cc_start: 0.9402 (mttt) cc_final: 0.8864 (tppt) REVERT: Q 383 ASP cc_start: 0.8057 (m-30) cc_final: 0.7818 (m-30) REVERT: R 59 MET cc_start: 0.5326 (ptp) cc_final: 0.5005 (ptp) REVERT: R 103 CYS cc_start: 0.8663 (m) cc_final: 0.8214 (p) REVERT: R 171 MET cc_start: 0.3493 (mmm) cc_final: 0.2620 (mpp) REVERT: R 197 MET cc_start: 0.7753 (ttp) cc_final: 0.7416 (ptt) REVERT: R 214 TYR cc_start: 0.4011 (m-10) cc_final: 0.3465 (m-80) REVERT: R 267 LYS cc_start: 0.9161 (pttt) cc_final: 0.8771 (ptpp) REVERT: R 307 TYR cc_start: 0.8974 (m-10) cc_final: 0.8618 (m-10) REVERT: S 82 TYR cc_start: 0.7413 (p90) cc_final: 0.7009 (p90) REVERT: S 90 LYS cc_start: 0.9018 (mttp) cc_final: 0.8645 (tptp) REVERT: S 214 MET cc_start: 0.7752 (mmp) cc_final: 0.6655 (mtt) REVERT: S 232 MET cc_start: 0.8034 (mtp) cc_final: 0.7631 (mtp) REVERT: S 280 ASN cc_start: 0.7448 (m-40) cc_final: 0.7201 (m110) REVERT: S 299 LYS cc_start: 0.8726 (mtpt) cc_final: 0.8501 (mtmm) REVERT: S 448 LEU cc_start: 0.6985 (pt) cc_final: 0.6118 (tp) REVERT: S 449 LEU cc_start: 0.7090 (mt) cc_final: 0.6890 (mt) REVERT: T 37 ASN cc_start: 0.9081 (m110) cc_final: 0.8729 (t0) REVERT: T 112 ASN cc_start: 0.8124 (t0) cc_final: 0.7889 (t0) REVERT: T 113 LEU cc_start: 0.6970 (mm) cc_final: 0.6636 (mm) REVERT: T 187 ASP cc_start: 0.8296 (m-30) cc_final: 0.8073 (t70) REVERT: T 232 LYS cc_start: 0.7936 (mmtm) cc_final: 0.7621 (mmmm) REVERT: U 52 PHE cc_start: 0.6536 (t80) cc_final: 0.6271 (t80) REVERT: U 105 LYS cc_start: 0.9234 (mmtt) cc_final: 0.8924 (mmtt) REVERT: U 137 TYR cc_start: 0.8121 (m-80) cc_final: 0.7844 (m-80) REVERT: U 168 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8539 (mt-10) REVERT: U 195 LYS cc_start: 0.9088 (tttp) cc_final: 0.8830 (tttt) REVERT: U 286 ILE cc_start: 0.9115 (mm) cc_final: 0.8911 (tp) REVERT: U 288 PHE cc_start: 0.9208 (m-80) cc_final: 0.8987 (m-80) REVERT: V 37 MET cc_start: 0.9170 (tmm) cc_final: 0.8969 (ptt) REVERT: V 47 MET cc_start: 0.4794 (mmm) cc_final: 0.4196 (mmm) REVERT: V 85 ASP cc_start: 0.8180 (m-30) cc_final: 0.6711 (p0) REVERT: V 97 GLN cc_start: 0.9193 (mp10) cc_final: 0.8903 (mp10) REVERT: V 103 MET cc_start: 0.7652 (ppp) cc_final: 0.7086 (ppp) REVERT: V 201 ILE cc_start: 0.8852 (mt) cc_final: 0.8417 (mm) REVERT: V 210 THR cc_start: 0.9619 (m) cc_final: 0.9053 (m) REVERT: V 214 MET cc_start: 0.8699 (tpp) cc_final: 0.8137 (ptp) REVERT: V 265 GLU cc_start: 0.7538 (mm-30) cc_final: 0.6693 (pm20) REVERT: V 295 VAL cc_start: 0.7650 (t) cc_final: 0.6936 (t) REVERT: W 118 ILE cc_start: 0.6071 (mm) cc_final: 0.5669 (mm) REVERT: X 97 TYR cc_start: 0.6616 (m-80) cc_final: 0.6282 (m-80) REVERT: Z 65 GLU cc_start: 0.3823 (tp30) cc_final: 0.2721 (mt-10) REVERT: Z 124 MET cc_start: 0.3945 (ptp) cc_final: 0.3562 (ptm) REVERT: Z 595 MET cc_start: 0.0798 (mtp) cc_final: 0.0457 (mtt) outliers start: 1 outliers final: 0 residues processed: 1722 average time/residue: 0.9239 time to fit residues: 2728.4856 Evaluate side-chains 1256 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1256 time to evaluate : 9.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 796 optimal weight: 10.0000 chunk 513 optimal weight: 1.9990 chunk 768 optimal weight: 3.9990 chunk 387 optimal weight: 0.7980 chunk 252 optimal weight: 10.0000 chunk 249 optimal weight: 8.9990 chunk 818 optimal weight: 8.9990 chunk 876 optimal weight: 9.9990 chunk 636 optimal weight: 0.0570 chunk 119 optimal weight: 8.9990 chunk 1011 optimal weight: 0.9990 overall best weight: 1.5704 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 79 GLN ** 1 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 143 HIS ** 3 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 65 GLN ** 4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 91 ASN i 170 HIS h 169 GLN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 114 HIS e 127 HIS A 181 ASN ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 99 HIS ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 190 HIS ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 ASN ** n 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 91 HIS ** m 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 199 GLN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 ASN ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 HIS J 181 GLN ** J 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 393 ASN K 264 ASN ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 398 ASN ** L 242 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 510 HIS N 616 HIS O 122 HIS ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 277 GLN ** Q 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 80 HIS ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 116 GLN ** U 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 230 GLN ** U 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 810 ASN ** Z 829 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.7804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.103 108050 Z= 0.185 Angle : 0.589 16.343 145988 Z= 0.305 Chirality : 0.043 0.257 16591 Planarity : 0.004 0.108 18799 Dihedral : 4.502 84.766 14625 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 17.98 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.82 % Favored : 94.96 % Rotamer: Outliers : 0.02 % Allowed : 0.81 % Favored : 99.18 % 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: -0.56 (0.07), residues: 13392 helix: 0.26 (0.07), residues: 5740 sheet: -0.20 (0.12), residues: 1958 loop : -0.98 (0.08), residues: 5694 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP S 54 HIS 0.011 0.001 HIS V 40 PHE 0.028 0.001 PHE M 291 TYR 0.037 0.002 TYR g 67 ARG 0.014 0.001 ARG A 14 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1621 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1619 time to evaluate : 9.601 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: 1 79 GLN cc_start: 0.9135 (tt0) cc_final: 0.8765 (tm-30) REVERT: 1 116 ILE cc_start: 0.8823 (tt) cc_final: 0.8619 (tt) REVERT: 1 157 CYS cc_start: 0.8967 (m) cc_final: 0.8621 (t) REVERT: 2 82 GLU cc_start: 0.9069 (tp30) cc_final: 0.8107 (tm-30) REVERT: 2 156 LEU cc_start: 0.8781 (tp) cc_final: 0.8386 (tp) REVERT: 3 33 SER cc_start: 0.9200 (p) cc_final: 0.8780 (t) REVERT: 3 69 TYR cc_start: 0.9134 (t80) cc_final: 0.8710 (t80) REVERT: 3 135 ASP cc_start: 0.8752 (m-30) cc_final: 0.8417 (m-30) REVERT: 3 149 MET cc_start: 0.9006 (mmm) cc_final: 0.8462 (mmm) REVERT: 3 157 ASN cc_start: 0.8939 (m-40) cc_final: 0.8175 (t0) REVERT: 4 118 GLN cc_start: 0.6932 (mp10) cc_final: 0.6529 (mp10) REVERT: 4 128 LEU cc_start: 0.8522 (mt) cc_final: 0.8304 (mt) REVERT: 4 152 MET cc_start: 0.8603 (tpt) cc_final: 0.8334 (tpp) REVERT: 5 105 THR cc_start: 0.9061 (p) cc_final: 0.8673 (p) REVERT: 5 163 TYR cc_start: 0.8225 (t80) cc_final: 0.6980 (t80) REVERT: 5 175 MET cc_start: 0.8532 (ptp) cc_final: 0.7635 (pmm) REVERT: 5 179 TYR cc_start: 0.7748 (t80) cc_final: 0.7440 (t80) REVERT: 5 193 ASP cc_start: 0.8700 (m-30) cc_final: 0.8375 (t0) REVERT: 6 49 ILE cc_start: 0.9506 (pt) cc_final: 0.9104 (mt) REVERT: 6 71 MET cc_start: 0.7736 (ptm) cc_final: 0.7497 (ptm) REVERT: 7 94 GLN cc_start: 0.8636 (mp10) cc_final: 0.8262 (mm-40) REVERT: 7 97 GLU cc_start: 0.9226 (pt0) cc_final: 0.8509 (pt0) REVERT: 7 135 GLN cc_start: 0.9442 (mp-120) cc_final: 0.8849 (mp10) REVERT: 7 140 MET cc_start: 0.8697 (mmt) cc_final: 0.8011 (mmm) REVERT: 7 188 LEU cc_start: 0.9352 (mt) cc_final: 0.9011 (tp) REVERT: 7 214 MET cc_start: 0.8919 (tpp) cc_final: 0.8654 (ttm) REVERT: 7 221 ASP cc_start: 0.8907 (t0) cc_final: 0.8208 (t0) REVERT: b 83 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8295 (mp0) REVERT: b 103 GLU cc_start: 0.8501 (pp20) cc_final: 0.8136 (pp20) REVERT: b 105 CYS cc_start: 0.8500 (m) cc_final: 0.8103 (t) REVERT: b 165 MET cc_start: 0.8431 (mtp) cc_final: 0.7997 (mtp) REVERT: i 110 GLN cc_start: 0.8168 (pm20) cc_final: 0.7449 (pm20) REVERT: i 118 LYS cc_start: 0.9211 (pptt) cc_final: 0.8867 (tmmt) REVERT: i 149 ASP cc_start: 0.6848 (t0) cc_final: 0.6604 (t70) REVERT: h 66 MET cc_start: 0.8369 (ppp) cc_final: 0.8146 (ppp) REVERT: g 72 ASP cc_start: 0.8383 (t0) cc_final: 0.8148 (t0) REVERT: g 141 PHE cc_start: 0.8803 (m-80) cc_final: 0.8409 (m-80) REVERT: f 119 THR cc_start: 0.9283 (p) cc_final: 0.8362 (p) REVERT: f 120 MET cc_start: 0.8358 (tpp) cc_final: 0.8138 (mmm) REVERT: f 129 PHE cc_start: 0.8897 (t80) cc_final: 0.8305 (t80) REVERT: f 159 SER cc_start: 0.9526 (m) cc_final: 0.9200 (t) REVERT: f 172 MET cc_start: 0.8350 (tmm) cc_final: 0.8148 (tmm) REVERT: e 81 ASP cc_start: 0.8539 (t70) cc_final: 0.8323 (t0) REVERT: e 166 MET cc_start: 0.8849 (mmm) cc_final: 0.8601 (mmm) REVERT: a 43 SER cc_start: 0.8318 (m) cc_final: 0.7815 (p) REVERT: a 75 LEU cc_start: 0.9087 (mt) cc_final: 0.8844 (mt) REVERT: a 93 MET cc_start: 0.8739 (tmm) cc_final: 0.8502 (tmm) REVERT: a 139 LYS cc_start: 0.9325 (mtmm) cc_final: 0.9011 (mtmt) REVERT: a 183 MET cc_start: 0.8715 (mtt) cc_final: 0.8003 (mpp) REVERT: a 214 MET cc_start: 0.9064 (tpp) cc_final: 0.8849 (ttt) REVERT: A 74 CYS cc_start: 0.8538 (t) cc_final: 0.8270 (p) REVERT: A 184 ASN cc_start: 0.9330 (m-40) cc_final: 0.8968 (p0) REVERT: A 193 HIS cc_start: 0.8532 (m-70) cc_final: 0.7890 (m170) REVERT: A 201 LYS cc_start: 0.9287 (mttt) cc_final: 0.8974 (ttmm) REVERT: B 38 LYS cc_start: 0.8552 (pptt) cc_final: 0.8255 (tmtt) REVERT: B 99 ARG cc_start: 0.8310 (mmt180) cc_final: 0.7835 (mmp-170) REVERT: B 116 LYS cc_start: 0.9542 (ttmm) cc_final: 0.9229 (ttpp) REVERT: B 207 ASP cc_start: 0.9087 (t0) cc_final: 0.8724 (t0) REVERT: C 39 MET cc_start: 0.8121 (ppp) cc_final: 0.7591 (ppp) REVERT: C 131 PHE cc_start: 0.6799 (m-10) cc_final: 0.6554 (m-10) REVERT: C 151 SER cc_start: 0.9329 (m) cc_final: 0.8643 (m) REVERT: C 152 ASN cc_start: 0.8721 (p0) cc_final: 0.8442 (p0) REVERT: D 16 HIS cc_start: 0.8393 (m90) cc_final: 0.8184 (m-70) REVERT: D 112 TYR cc_start: 0.9114 (t80) cc_final: 0.8796 (t80) REVERT: E 15 PHE cc_start: 0.7082 (t80) cc_final: 0.6773 (t80) REVERT: E 40 ILE cc_start: 0.9158 (mt) cc_final: 0.8833 (mm) REVERT: E 90 GLU cc_start: 0.9363 (mt-10) cc_final: 0.9041 (mt-10) REVERT: E 100 ASN cc_start: 0.9050 (m-40) cc_final: 0.8805 (t0) REVERT: E 113 THR cc_start: 0.9518 (t) cc_final: 0.9148 (t) REVERT: E 118 ASP cc_start: 0.9005 (m-30) cc_final: 0.8772 (m-30) REVERT: E 134 MET cc_start: 0.6352 (ttp) cc_final: 0.5148 (ttp) REVERT: E 164 PHE cc_start: 0.8733 (p90) cc_final: 0.8405 (p90) REVERT: F 13 PHE cc_start: 0.7076 (m-80) cc_final: 0.6715 (m-80) REVERT: F 70 MET cc_start: 0.8882 (mmm) cc_final: 0.8242 (mmm) REVERT: F 88 LEU cc_start: 0.9696 (mt) cc_final: 0.9451 (tp) REVERT: F 97 LEU cc_start: 0.9220 (mp) cc_final: 0.8904 (mp) REVERT: F 153 VAL cc_start: 0.9062 (t) cc_final: 0.8778 (p) REVERT: F 156 LEU cc_start: 0.8115 (mt) cc_final: 0.7861 (mt) REVERT: G 101 LYS cc_start: 0.9078 (mttt) cc_final: 0.8683 (mtmm) REVERT: G 104 LYS cc_start: 0.9003 (mmtt) cc_final: 0.8759 (mmmt) REVERT: G 119 TYR cc_start: 0.8462 (t80) cc_final: 0.7805 (t80) REVERT: G 181 ASP cc_start: 0.9217 (m-30) cc_final: 0.8341 (t0) REVERT: G 236 LEU cc_start: 0.8845 (pp) cc_final: 0.8561 (tp) REVERT: c 103 PHE cc_start: 0.9074 (t80) cc_final: 0.8418 (t80) REVERT: c 127 TYR cc_start: 0.9013 (m-80) cc_final: 0.8666 (m-80) REVERT: c 133 MET cc_start: 0.7871 (mmp) cc_final: 0.7485 (mmm) REVERT: c 136 LEU cc_start: 0.8958 (mt) cc_final: 0.8754 (mt) REVERT: j 57 MET cc_start: 0.9298 (tpt) cc_final: 0.8730 (tpp) REVERT: j 91 LYS cc_start: 0.8962 (tptt) cc_final: 0.8390 (tppt) REVERT: j 97 TYR cc_start: 0.8440 (t80) cc_final: 0.8141 (t80) REVERT: j 118 MET cc_start: 0.8564 (tpt) cc_final: 0.8010 (tpp) REVERT: j 134 LEU cc_start: 0.9197 (tp) cc_final: 0.8970 (tp) REVERT: j 178 ARG cc_start: 0.9221 (tpm170) cc_final: 0.8988 (tpm170) REVERT: d 59 GLN cc_start: 0.7397 (mt0) cc_final: 0.6514 (tt0) REVERT: d 230 PHE cc_start: 0.8396 (m-80) cc_final: 0.7808 (m-80) REVERT: n 21 GLU cc_start: 0.8630 (mt-10) cc_final: 0.8278 (mm-30) REVERT: n 79 ASN cc_start: 0.8673 (m-40) cc_final: 0.8216 (t0) REVERT: m 24 VAL cc_start: 0.8036 (t) cc_final: 0.7729 (p) REVERT: m 48 LEU cc_start: 0.9023 (mm) cc_final: 0.8397 (tt) REVERT: m 90 GLU cc_start: 0.9105 (tp30) cc_final: 0.8419 (tp30) REVERT: m 102 TYR cc_start: 0.9325 (m-80) cc_final: 0.8784 (m-10) REVERT: m 180 GLN cc_start: 0.8753 (mm110) cc_final: 0.8473 (mm110) REVERT: m 202 LYS cc_start: 0.9245 (tttt) cc_final: 0.8889 (tptp) REVERT: m 206 GLN cc_start: 0.9108 (pt0) cc_final: 0.8858 (pt0) REVERT: m 208 MET cc_start: 0.7336 (ppp) cc_final: 0.6776 (ppp) REVERT: m 225 GLN cc_start: 0.8765 (pm20) cc_final: 0.8536 (pm20) REVERT: l 9 ASP cc_start: 0.8379 (m-30) cc_final: 0.7835 (p0) REVERT: l 41 ASN cc_start: 0.8694 (m-40) cc_final: 0.8368 (p0) REVERT: l 226 ASP cc_start: 0.8835 (m-30) cc_final: 0.8575 (m-30) REVERT: k 67 ILE cc_start: 0.9385 (mt) cc_final: 0.9157 (mt) REVERT: H 197 MET cc_start: 0.8624 (mmm) cc_final: 0.8277 (mmp) REVERT: H 283 TYR cc_start: 0.7875 (m-10) cc_final: 0.7442 (m-10) REVERT: H 297 MET cc_start: 0.7732 (mtm) cc_final: 0.7455 (mtt) REVERT: H 310 GLU cc_start: 0.7286 (mt-10) cc_final: 0.7008 (mt-10) REVERT: H 336 LEU cc_start: 0.8935 (tp) cc_final: 0.8669 (mt) REVERT: H 387 ASN cc_start: 0.8898 (m-40) cc_final: 0.8628 (m-40) REVERT: H 396 MET cc_start: 0.2314 (ptp) cc_final: 0.2067 (ptp) REVERT: I 128 TYR cc_start: 0.7596 (m-80) cc_final: 0.7369 (m-80) REVERT: I 151 HIS cc_start: 0.8249 (m90) cc_final: 0.7732 (m170) REVERT: I 154 MET cc_start: 0.8372 (mpp) cc_final: 0.8120 (mpp) REVERT: I 211 MET cc_start: 0.4166 (mtt) cc_final: 0.3319 (tpt) REVERT: I 222 TYR cc_start: 0.7862 (t80) cc_final: 0.7183 (t80) REVERT: I 256 TYR cc_start: 0.7380 (t80) cc_final: 0.6727 (t80) REVERT: I 359 LYS cc_start: 0.8828 (mttt) cc_final: 0.8435 (mmmt) REVERT: I 381 VAL cc_start: 0.2807 (t) cc_final: 0.2272 (p) REVERT: I 409 MET cc_start: 0.7093 (ttp) cc_final: 0.6080 (mmm) REVERT: J 47 GLN cc_start: 0.9426 (pt0) cc_final: 0.9203 (pm20) REVERT: J 121 MET cc_start: 0.7837 (ppp) cc_final: 0.7490 (ppp) REVERT: J 147 TYR cc_start: 0.5367 (m-80) cc_final: 0.5036 (m-80) REVERT: J 149 MET cc_start: 0.6145 (ppp) cc_final: 0.4752 (mmp) REVERT: J 229 MET cc_start: 0.6862 (pmm) cc_final: 0.5803 (mpp) REVERT: J 232 GLU cc_start: 0.8969 (tp30) cc_final: 0.8710 (tp30) REVERT: J 335 MET cc_start: 0.1351 (ptt) cc_final: 0.1006 (ptt) REVERT: J 390 MET cc_start: 0.8439 (tmm) cc_final: 0.7763 (mmp) REVERT: J 391 ASN cc_start: 0.8700 (t0) cc_final: 0.8270 (t0) REVERT: K 74 HIS cc_start: 0.9282 (t-90) cc_final: 0.9078 (t-90) REVERT: K 94 LEU cc_start: 0.8672 (mm) cc_final: 0.8339 (mm) REVERT: K 135 MET cc_start: 0.8265 (tpp) cc_final: 0.7999 (tpp) REVERT: K 255 ARG cc_start: 0.8021 (mtt90) cc_final: 0.7715 (ptp-170) REVERT: K 262 ARG cc_start: 0.9012 (ttt180) cc_final: 0.8405 (tpp-160) REVERT: K 270 PHE cc_start: 0.8498 (t80) cc_final: 0.8152 (t80) REVERT: K 303 MET cc_start: 0.8544 (mmp) cc_final: 0.8272 (mmp) REVERT: K 360 MET cc_start: 0.4187 (mtt) cc_final: 0.3971 (mtt) REVERT: K 404 GLN cc_start: 0.8158 (mt0) cc_final: 0.7909 (mt0) REVERT: L 93 ASN cc_start: 0.8652 (t0) cc_final: 0.8234 (t0) REVERT: L 96 LYS cc_start: 0.8551 (pttp) cc_final: 0.8156 (tmtt) REVERT: L 116 LYS cc_start: 0.8988 (mppt) cc_final: 0.8716 (mppt) REVERT: L 127 TYR cc_start: 0.8923 (m-80) cc_final: 0.8467 (m-80) REVERT: L 168 TYR cc_start: 0.8557 (m-10) cc_final: 0.8214 (m-80) REVERT: L 266 MET cc_start: 0.8541 (mmp) cc_final: 0.7961 (mtt) REVERT: M 53 HIS cc_start: 0.7545 (m90) cc_final: 0.7281 (m170) REVERT: M 151 ASP cc_start: 0.4490 (p0) cc_final: 0.4215 (p0) REVERT: M 210 MET cc_start: 0.7709 (ppp) cc_final: 0.7125 (ppp) REVERT: M 220 MET cc_start: 0.4750 (tmm) cc_final: 0.4529 (tmm) REVERT: M 407 GLN cc_start: 0.8526 (mm-40) cc_final: 0.7921 (tp40) REVERT: N 23 TYR cc_start: 0.7283 (m-10) cc_final: 0.7081 (m-80) REVERT: N 215 MET cc_start: 0.6305 (tpt) cc_final: 0.6028 (tpt) REVERT: N 217 MET cc_start: 0.1042 (mtt) cc_final: 0.0654 (tmm) REVERT: N 315 ASN cc_start: 0.8882 (m-40) cc_final: 0.8651 (m110) REVERT: N 355 TRP cc_start: 0.8405 (m-90) cc_final: 0.7831 (m-90) REVERT: N 471 TYR cc_start: 0.8555 (m-80) cc_final: 0.8298 (m-80) REVERT: N 485 MET cc_start: 0.8289 (mtt) cc_final: 0.8042 (mmt) REVERT: N 534 ASP cc_start: 0.8917 (m-30) cc_final: 0.7934 (p0) REVERT: N 632 LYS cc_start: 0.6162 (mtmt) cc_final: 0.5898 (mtmt) REVERT: N 642 ASP cc_start: 0.9427 (t70) cc_final: 0.9203 (t70) REVERT: N 646 LYS cc_start: 0.8552 (ptpp) cc_final: 0.8315 (pttm) REVERT: N 650 ASP cc_start: 0.8710 (m-30) cc_final: 0.8411 (t0) REVERT: N 909 GLU cc_start: 0.7147 (tp30) cc_final: 0.6921 (tp30) REVERT: O 88 ASP cc_start: 0.8960 (m-30) cc_final: 0.8431 (t70) REVERT: O 141 ASN cc_start: 0.8791 (p0) cc_final: 0.8530 (p0) REVERT: O 178 TYR cc_start: 0.8106 (t80) cc_final: 0.7885 (t80) REVERT: O 256 ASN cc_start: 0.8359 (m-40) cc_final: 0.7719 (p0) REVERT: O 329 MET cc_start: 0.7428 (ppp) cc_final: 0.7077 (ppp) REVERT: P 51 ASP cc_start: 0.5906 (m-30) cc_final: 0.5391 (t0) REVERT: P 90 LYS cc_start: 0.8863 (mmpt) cc_final: 0.8535 (tmmt) REVERT: P 268 LEU cc_start: 0.9092 (tp) cc_final: 0.8697 (mt) REVERT: P 341 LEU cc_start: 0.9463 (mp) cc_final: 0.9066 (tp) REVERT: P 420 ASP cc_start: 0.9221 (m-30) cc_final: 0.8476 (p0) REVERT: Q 159 ASN cc_start: 0.7871 (m-40) cc_final: 0.7429 (p0) REVERT: Q 221 MET cc_start: 0.8312 (mtt) cc_final: 0.7701 (mmm) REVERT: Q 332 ARG cc_start: 0.9229 (tmt-80) cc_final: 0.8848 (tpt90) REVERT: Q 349 LYS cc_start: 0.9403 (mttt) cc_final: 0.8870 (tppt) REVERT: Q 383 ASP cc_start: 0.7972 (m-30) cc_final: 0.7754 (m-30) REVERT: R 59 MET cc_start: 0.4801 (ptp) cc_final: 0.4288 (ptp) REVERT: R 171 MET cc_start: 0.3449 (mmm) cc_final: 0.2634 (mpp) REVERT: R 197 MET cc_start: 0.7775 (ttp) cc_final: 0.7442 (ptt) REVERT: R 267 LYS cc_start: 0.9172 (pttt) cc_final: 0.8808 (ptpp) REVERT: R 307 TYR cc_start: 0.9082 (m-10) cc_final: 0.8719 (m-10) REVERT: S 82 TYR cc_start: 0.7282 (p90) cc_final: 0.6815 (p90) REVERT: S 90 LYS cc_start: 0.9027 (mttp) cc_final: 0.8654 (tptp) REVERT: S 138 MET cc_start: 0.6874 (mtt) cc_final: 0.6665 (mtt) REVERT: S 214 MET cc_start: 0.7744 (mmp) cc_final: 0.7434 (mmp) REVERT: S 232 MET cc_start: 0.8031 (mtp) cc_final: 0.7686 (mtp) REVERT: S 299 LYS cc_start: 0.8751 (mtpt) cc_final: 0.8521 (mtmm) REVERT: S 448 LEU cc_start: 0.7163 (pt) cc_final: 0.6428 (tp) REVERT: T 37 ASN cc_start: 0.9112 (m110) cc_final: 0.8768 (t0) REVERT: T 112 ASN cc_start: 0.8047 (t0) cc_final: 0.7809 (t0) REVERT: T 113 LEU cc_start: 0.7006 (mm) cc_final: 0.6784 (mm) REVERT: T 187 ASP cc_start: 0.8294 (m-30) cc_final: 0.8033 (t70) REVERT: U 52 PHE cc_start: 0.6864 (t80) cc_final: 0.6447 (t80) REVERT: U 105 LYS cc_start: 0.9168 (mmtt) cc_final: 0.8945 (mmtt) REVERT: U 221 ILE cc_start: 0.8934 (tp) cc_final: 0.8629 (tp) REVERT: U 286 ILE cc_start: 0.9077 (mm) cc_final: 0.8852 (tp) REVERT: V 37 MET cc_start: 0.9228 (tmm) cc_final: 0.9016 (ptt) REVERT: V 47 MET cc_start: 0.5022 (mmm) cc_final: 0.4535 (mmm) REVERT: V 85 ASP cc_start: 0.8000 (m-30) cc_final: 0.6542 (p0) REVERT: V 97 GLN cc_start: 0.9256 (mp10) cc_final: 0.9015 (mp10) REVERT: V 103 MET cc_start: 0.7627 (ppp) cc_final: 0.7062 (ppp) REVERT: V 173 THR cc_start: 0.7716 (m) cc_final: 0.7324 (p) REVERT: V 201 ILE cc_start: 0.8786 (mt) cc_final: 0.8528 (mm) REVERT: V 259 LYS cc_start: 0.7442 (mtpp) cc_final: 0.7091 (ptmt) REVERT: V 265 GLU cc_start: 0.7552 (mm-30) cc_final: 0.6708 (pm20) REVERT: V 295 VAL cc_start: 0.7110 (t) cc_final: 0.6858 (t) REVERT: W 106 GLN cc_start: 0.7652 (tp40) cc_final: 0.6625 (mt0) REVERT: W 118 ILE cc_start: 0.6186 (mm) cc_final: 0.5790 (mm) REVERT: X 97 TYR cc_start: 0.6764 (m-80) cc_final: 0.6432 (m-80) REVERT: Z 65 GLU cc_start: 0.3697 (tp30) cc_final: 0.2434 (mt-10) REVERT: Z 124 MET cc_start: 0.4146 (ptp) cc_final: 0.3652 (ptt) REVERT: Z 595 MET cc_start: 0.0759 (mtp) cc_final: 0.0453 (mtt) REVERT: Z 903 MET cc_start: -0.3111 (mmm) cc_final: -0.3346 (mmm) outliers start: 2 outliers final: 0 residues processed: 1620 average time/residue: 0.9205 time to fit residues: 2565.5821 Evaluate side-chains 1223 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1223 time to evaluate : 9.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1170 optimal weight: 8.9990 chunk 1232 optimal weight: 6.9990 chunk 1124 optimal weight: 9.9990 chunk 1199 optimal weight: 0.9980 chunk 721 optimal weight: 0.0770 chunk 522 optimal weight: 7.9990 chunk 941 optimal weight: 0.0010 chunk 367 optimal weight: 9.9990 chunk 1083 optimal weight: 2.9990 chunk 1134 optimal weight: 7.9990 chunk 1194 optimal weight: 4.9990 overall best weight: 1.8148 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 72 GLN ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 72 ASN ** 4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 36 GLN ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 127 HIS A 181 ASN E 99 HIS ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 HIS ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 ASN ** n 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN l 199 GLN k 64 ASN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 ASN ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 264 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 242 ASN L 311 GLN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 211 GLN ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 288 ASN ** Q 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 116 GLN ** U 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 230 GLN ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 810 ASN ** Z 829 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 898 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7806 moved from start: 0.8043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.083 108050 Z= 0.191 Angle : 0.599 15.081 145988 Z= 0.310 Chirality : 0.043 0.237 16591 Planarity : 0.004 0.075 18799 Dihedral : 4.553 83.631 14625 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 18.72 Ramachandran Plot: Outliers : 0.22 % Allowed : 5.15 % Favored : 94.62 % Rotamer: Outliers : 0.03 % Allowed : 0.43 % Favored : 99.54 % 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: -0.53 (0.07), residues: 13392 helix: 0.29 (0.07), residues: 5745 sheet: -0.20 (0.12), residues: 1929 loop : -0.99 (0.08), residues: 5718 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.081 0.002 TRP S 54 HIS 0.009 0.001 HIS V 40 PHE 0.029 0.001 PHE c 204 TYR 0.055 0.001 TYR T 109 ARG 0.013 0.001 ARG 4 85 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1613 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1609 time to evaluate : 9.519 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: 1 116 ILE cc_start: 0.8846 (tt) cc_final: 0.8645 (tt) REVERT: 1 157 CYS cc_start: 0.9019 (m) cc_final: 0.8692 (t) REVERT: 2 82 GLU cc_start: 0.9065 (tp30) cc_final: 0.8400 (tm-30) REVERT: 2 110 GLN cc_start: 0.8923 (tp40) cc_final: 0.8320 (tm-30) REVERT: 2 156 LEU cc_start: 0.8806 (tp) cc_final: 0.8411 (tp) REVERT: 3 33 SER cc_start: 0.9226 (p) cc_final: 0.8809 (t) REVERT: 3 69 TYR cc_start: 0.9147 (t80) cc_final: 0.8679 (t80) REVERT: 3 78 GLU cc_start: 0.8884 (tp30) cc_final: 0.8396 (tp30) REVERT: 3 135 ASP cc_start: 0.8796 (m-30) cc_final: 0.8456 (m-30) REVERT: 3 149 MET cc_start: 0.8979 (mmm) cc_final: 0.8570 (mmm) REVERT: 3 157 ASN cc_start: 0.8952 (m-40) cc_final: 0.8261 (t0) REVERT: 4 118 GLN cc_start: 0.6985 (mp10) cc_final: 0.6557 (mp10) REVERT: 4 128 LEU cc_start: 0.8560 (mt) cc_final: 0.8333 (mt) REVERT: 5 105 THR cc_start: 0.9043 (p) cc_final: 0.8733 (p) REVERT: 5 120 MET cc_start: 0.7477 (mpp) cc_final: 0.7103 (mmp) REVERT: 5 163 TYR cc_start: 0.8296 (t80) cc_final: 0.6737 (t80) REVERT: 5 179 TYR cc_start: 0.7782 (t80) cc_final: 0.7458 (t80) REVERT: 5 193 ASP cc_start: 0.8717 (m-30) cc_final: 0.8462 (t0) REVERT: 6 49 ILE cc_start: 0.9459 (pt) cc_final: 0.9091 (mt) REVERT: 7 47 MET cc_start: 0.8628 (ppp) cc_final: 0.8416 (ppp) REVERT: 7 94 GLN cc_start: 0.8619 (mp10) cc_final: 0.8399 (mm-40) REVERT: 7 135 GLN cc_start: 0.9344 (mp-120) cc_final: 0.9040 (mm-40) REVERT: 7 214 MET cc_start: 0.8906 (tpp) cc_final: 0.8693 (ttm) REVERT: 7 221 ASP cc_start: 0.8993 (t0) cc_final: 0.8366 (t0) REVERT: b 83 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8329 (mp0) REVERT: b 103 GLU cc_start: 0.8470 (pp20) cc_final: 0.8167 (pp20) REVERT: b 105 CYS cc_start: 0.8331 (m) cc_final: 0.7923 (t) REVERT: b 165 MET cc_start: 0.8418 (mtp) cc_final: 0.7713 (mtp) REVERT: b 214 GLN cc_start: 0.8045 (mm-40) cc_final: 0.7695 (pp30) REVERT: i 51 GLN cc_start: 0.9197 (pp30) cc_final: 0.8937 (pm20) REVERT: i 110 GLN cc_start: 0.8117 (pm20) cc_final: 0.7465 (pm20) REVERT: i 164 MET cc_start: 0.8693 (tmm) cc_final: 0.8458 (tmm) REVERT: i 203 ASP cc_start: 0.8542 (m-30) cc_final: 0.8316 (m-30) REVERT: h 7 ILE cc_start: 0.9419 (mt) cc_final: 0.9139 (mt) REVERT: h 43 ILE cc_start: 0.9511 (mt) cc_final: 0.9249 (mt) REVERT: h 68 ARG cc_start: 0.9515 (ttm-80) cc_final: 0.9210 (ptm160) REVERT: h 157 ASN cc_start: 0.8003 (m-40) cc_final: 0.7629 (p0) REVERT: g 72 ASP cc_start: 0.8371 (t0) cc_final: 0.8169 (t0) REVERT: g 101 ASN cc_start: 0.9292 (m-40) cc_final: 0.8595 (m-40) REVERT: g 141 PHE cc_start: 0.8820 (m-80) cc_final: 0.8436 (m-80) REVERT: f 120 MET cc_start: 0.8486 (tpp) cc_final: 0.8209 (mmm) REVERT: f 129 PHE cc_start: 0.8725 (t80) cc_final: 0.8468 (t80) REVERT: f 159 SER cc_start: 0.9532 (m) cc_final: 0.9216 (t) REVERT: e 112 ILE cc_start: 0.9237 (mt) cc_final: 0.8978 (mt) REVERT: e 166 MET cc_start: 0.8883 (mmm) cc_final: 0.8630 (mmm) REVERT: a 43 SER cc_start: 0.8236 (m) cc_final: 0.7698 (p) REVERT: a 144 TRP cc_start: 0.8540 (m100) cc_final: 0.8312 (m100) REVERT: a 183 MET cc_start: 0.8652 (mtt) cc_final: 0.8005 (mpp) REVERT: A 74 CYS cc_start: 0.8548 (t) cc_final: 0.8227 (p) REVERT: A 123 ASN cc_start: 0.9476 (m-40) cc_final: 0.9187 (m-40) REVERT: A 184 ASN cc_start: 0.9319 (m-40) cc_final: 0.8955 (p0) REVERT: A 193 HIS cc_start: 0.8427 (m-70) cc_final: 0.7838 (m170) REVERT: A 201 LYS cc_start: 0.9353 (mttt) cc_final: 0.8846 (ttmm) REVERT: B 1 MET cc_start: 0.6135 (ppp) cc_final: 0.5421 (ppp) REVERT: B 99 ARG cc_start: 0.8352 (mmt180) cc_final: 0.7856 (mmp-170) REVERT: B 116 LYS cc_start: 0.9538 (ttmm) cc_final: 0.9235 (ttpp) REVERT: B 207 ASP cc_start: 0.9098 (t0) cc_final: 0.8751 (t0) REVERT: C 39 MET cc_start: 0.8273 (ppp) cc_final: 0.7771 (ppp) REVERT: C 102 TYR cc_start: 0.8405 (m-10) cc_final: 0.8118 (m-10) REVERT: C 151 SER cc_start: 0.9399 (m) cc_final: 0.8550 (m) REVERT: C 152 ASN cc_start: 0.8759 (p0) cc_final: 0.8422 (p0) REVERT: D 112 TYR cc_start: 0.9036 (t80) cc_final: 0.8659 (t80) REVERT: E 15 PHE cc_start: 0.7026 (t80) cc_final: 0.6715 (t80) REVERT: E 40 ILE cc_start: 0.9162 (mt) cc_final: 0.8851 (mm) REVERT: E 90 GLU cc_start: 0.9355 (mt-10) cc_final: 0.9039 (mt-10) REVERT: E 100 ASN cc_start: 0.9205 (m-40) cc_final: 0.8896 (t0) REVERT: E 113 THR cc_start: 0.9497 (t) cc_final: 0.9096 (t) REVERT: E 118 ASP cc_start: 0.9026 (m-30) cc_final: 0.8785 (m-30) REVERT: E 123 PHE cc_start: 0.6343 (m-80) cc_final: 0.5877 (m-80) REVERT: E 134 MET cc_start: 0.6596 (ttp) cc_final: 0.4696 (ttp) REVERT: E 142 LEU cc_start: 0.9281 (mp) cc_final: 0.9011 (mp) REVERT: E 164 PHE cc_start: 0.8681 (p90) cc_final: 0.8214 (p90) REVERT: F 13 PHE cc_start: 0.7320 (m-80) cc_final: 0.6931 (m-80) REVERT: F 70 MET cc_start: 0.8947 (mmm) cc_final: 0.8313 (mmm) REVERT: F 153 VAL cc_start: 0.8956 (t) cc_final: 0.8641 (p) REVERT: F 156 LEU cc_start: 0.8157 (mt) cc_final: 0.7890 (mt) REVERT: G 119 TYR cc_start: 0.8391 (t80) cc_final: 0.7774 (t80) REVERT: G 181 ASP cc_start: 0.9225 (m-30) cc_final: 0.8405 (t70) REVERT: G 236 LEU cc_start: 0.8811 (pp) cc_final: 0.8528 (tp) REVERT: c 103 PHE cc_start: 0.9061 (t80) cc_final: 0.8404 (t80) REVERT: c 133 MET cc_start: 0.7938 (mmp) cc_final: 0.7549 (mmm) REVERT: j 57 MET cc_start: 0.9305 (tpt) cc_final: 0.8722 (tpp) REVERT: j 91 LYS cc_start: 0.9003 (tptt) cc_final: 0.8380 (tppt) REVERT: j 97 TYR cc_start: 0.8459 (t80) cc_final: 0.8023 (t80) REVERT: j 118 MET cc_start: 0.8557 (tpt) cc_final: 0.7944 (tpp) REVERT: j 128 ARG cc_start: 0.7038 (mmp80) cc_final: 0.6715 (mmp80) REVERT: j 134 LEU cc_start: 0.9236 (tp) cc_final: 0.9011 (tp) REVERT: j 178 ARG cc_start: 0.9228 (tpm170) cc_final: 0.9020 (tpm170) REVERT: d 59 GLN cc_start: 0.7164 (mt0) cc_final: 0.6229 (tt0) REVERT: d 230 PHE cc_start: 0.8407 (m-80) cc_final: 0.7833 (m-80) REVERT: n 16 HIS cc_start: 0.7839 (t70) cc_final: 0.7469 (t70) REVERT: m 24 VAL cc_start: 0.8025 (t) cc_final: 0.7700 (p) REVERT: m 48 LEU cc_start: 0.9041 (mm) cc_final: 0.8463 (tt) REVERT: m 90 GLU cc_start: 0.9144 (tp30) cc_final: 0.8450 (tp30) REVERT: m 180 GLN cc_start: 0.8746 (mm110) cc_final: 0.8475 (mm110) REVERT: m 202 LYS cc_start: 0.9248 (tttt) cc_final: 0.8882 (tptp) REVERT: m 206 GLN cc_start: 0.9117 (pt0) cc_final: 0.8868 (pt0) REVERT: m 208 MET cc_start: 0.7541 (ppp) cc_final: 0.6857 (ppp) REVERT: m 225 GLN cc_start: 0.8849 (pm20) cc_final: 0.8579 (pm20) REVERT: l 9 ASP cc_start: 0.8358 (m-30) cc_final: 0.7856 (p0) REVERT: l 41 ASN cc_start: 0.8692 (m-40) cc_final: 0.8354 (p0) REVERT: l 77 LEU cc_start: 0.9537 (tp) cc_final: 0.9204 (tt) REVERT: l 79 PRO cc_start: 0.9329 (Cg_exo) cc_final: 0.8952 (Cg_endo) REVERT: l 202 ARG cc_start: 0.8317 (pmt-80) cc_final: 0.8092 (pmt-80) REVERT: k 126 TYR cc_start: 0.8667 (m-80) cc_final: 0.8459 (m-80) REVERT: k 136 THR cc_start: 0.8365 (m) cc_final: 0.8149 (m) REVERT: H 197 MET cc_start: 0.8653 (mmm) cc_final: 0.8296 (mmm) REVERT: H 283 TYR cc_start: 0.7900 (m-10) cc_final: 0.7321 (m-10) REVERT: H 310 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7019 (mt-10) REVERT: H 336 LEU cc_start: 0.8973 (tp) cc_final: 0.8665 (mt) REVERT: H 387 ASN cc_start: 0.8892 (m-40) cc_final: 0.8620 (m-40) REVERT: H 396 MET cc_start: 0.2369 (ptp) cc_final: 0.2103 (ptp) REVERT: I 128 TYR cc_start: 0.7485 (m-80) cc_final: 0.7137 (m-80) REVERT: I 151 HIS cc_start: 0.8160 (m90) cc_final: 0.7919 (m170) REVERT: I 211 MET cc_start: 0.4226 (mtt) cc_final: 0.3358 (tpt) REVERT: I 222 TYR cc_start: 0.7716 (t80) cc_final: 0.7030 (t80) REVERT: I 256 TYR cc_start: 0.7504 (t80) cc_final: 0.6949 (t80) REVERT: I 359 LYS cc_start: 0.8846 (mttt) cc_final: 0.8513 (mmmt) REVERT: I 381 VAL cc_start: 0.2872 (t) cc_final: 0.2371 (p) REVERT: I 409 MET cc_start: 0.7192 (ttp) cc_final: 0.6184 (mmm) REVERT: I 436 TYR cc_start: 0.6040 (p90) cc_final: 0.5820 (p90) REVERT: J 47 GLN cc_start: 0.9435 (pt0) cc_final: 0.9193 (pm20) REVERT: J 147 TYR cc_start: 0.5187 (m-80) cc_final: 0.4910 (m-80) REVERT: J 149 MET cc_start: 0.6478 (ppp) cc_final: 0.5098 (mmp) REVERT: J 229 MET cc_start: 0.7015 (pmm) cc_final: 0.5711 (mmm) REVERT: J 335 MET cc_start: 0.1291 (ptt) cc_final: 0.0968 (ptt) REVERT: J 390 MET cc_start: 0.8447 (tmm) cc_final: 0.7826 (mmp) REVERT: J 391 ASN cc_start: 0.8718 (t0) cc_final: 0.8303 (t0) REVERT: K 94 LEU cc_start: 0.8706 (mm) cc_final: 0.8414 (mm) REVERT: K 135 MET cc_start: 0.8231 (tpp) cc_final: 0.7957 (tpp) REVERT: K 255 ARG cc_start: 0.8052 (mtt90) cc_final: 0.7738 (ptp-170) REVERT: K 262 ARG cc_start: 0.8982 (ttt180) cc_final: 0.8355 (tpp-160) REVERT: K 270 PHE cc_start: 0.8443 (t80) cc_final: 0.8100 (t80) REVERT: K 303 MET cc_start: 0.8551 (mmp) cc_final: 0.8283 (mmp) REVERT: K 360 MET cc_start: 0.4415 (mtt) cc_final: 0.4184 (mtt) REVERT: K 404 GLN cc_start: 0.8127 (mt0) cc_final: 0.7888 (mt0) REVERT: L 93 ASN cc_start: 0.8656 (t0) cc_final: 0.8233 (t0) REVERT: L 96 LYS cc_start: 0.8530 (pttp) cc_final: 0.8136 (tmtt) REVERT: L 110 LYS cc_start: 0.8011 (mtmt) cc_final: 0.6888 (mtmt) REVERT: L 116 LYS cc_start: 0.8950 (mppt) cc_final: 0.8627 (mppt) REVERT: L 127 TYR cc_start: 0.8941 (m-80) cc_final: 0.8497 (m-80) REVERT: L 140 LEU cc_start: 0.9048 (mt) cc_final: 0.8843 (mt) REVERT: L 168 TYR cc_start: 0.8654 (m-10) cc_final: 0.8288 (m-80) REVERT: L 266 MET cc_start: 0.8554 (mmp) cc_final: 0.7988 (mtt) REVERT: L 381 LYS cc_start: 0.8637 (mppt) cc_final: 0.7835 (tptp) REVERT: L 415 LEU cc_start: 0.7174 (tt) cc_final: 0.6886 (tt) REVERT: L 416 MET cc_start: 0.7004 (mmt) cc_final: 0.6137 (mmm) REVERT: M 53 HIS cc_start: 0.7478 (m90) cc_final: 0.7219 (m170) REVERT: M 210 MET cc_start: 0.7937 (ppp) cc_final: 0.7448 (ppp) REVERT: M 220 MET cc_start: 0.4868 (tmm) cc_final: 0.4610 (tmm) REVERT: N 19 SER cc_start: 0.8089 (m) cc_final: 0.7625 (p) REVERT: N 23 TYR cc_start: 0.7404 (m-10) cc_final: 0.7161 (m-80) REVERT: N 215 MET cc_start: 0.6342 (tpt) cc_final: 0.6061 (tpt) REVERT: N 217 MET cc_start: 0.1253 (mtt) cc_final: 0.0847 (tmm) REVERT: N 315 ASN cc_start: 0.8921 (m-40) cc_final: 0.8689 (m110) REVERT: N 355 TRP cc_start: 0.8441 (m-90) cc_final: 0.7843 (m-90) REVERT: N 406 TYR cc_start: 0.7420 (t80) cc_final: 0.7116 (t80) REVERT: N 485 MET cc_start: 0.8187 (mtt) cc_final: 0.7975 (mmt) REVERT: N 534 ASP cc_start: 0.8964 (m-30) cc_final: 0.8071 (p0) REVERT: N 642 ASP cc_start: 0.9422 (t70) cc_final: 0.9191 (t70) REVERT: N 644 LEU cc_start: 0.9065 (mm) cc_final: 0.8844 (mm) REVERT: N 646 LYS cc_start: 0.8525 (ptpp) cc_final: 0.8272 (pttm) REVERT: N 650 ASP cc_start: 0.8718 (m-30) cc_final: 0.8375 (t0) REVERT: N 664 LEU cc_start: 0.8575 (mt) cc_final: 0.8257 (tt) REVERT: N 909 GLU cc_start: 0.7155 (tp30) cc_final: 0.6934 (tp30) REVERT: O 88 ASP cc_start: 0.9005 (m-30) cc_final: 0.8472 (t70) REVERT: O 178 TYR cc_start: 0.8131 (t80) cc_final: 0.7922 (t80) REVERT: O 256 ASN cc_start: 0.8388 (m-40) cc_final: 0.7730 (p0) REVERT: O 307 MET cc_start: 0.6815 (ptm) cc_final: 0.6397 (ptm) REVERT: O 329 MET cc_start: 0.7443 (ppp) cc_final: 0.7037 (ppp) REVERT: P 51 ASP cc_start: 0.6103 (m-30) cc_final: 0.5567 (t0) REVERT: P 90 LYS cc_start: 0.8865 (mmpt) cc_final: 0.8529 (tmmt) REVERT: P 268 LEU cc_start: 0.9142 (tp) cc_final: 0.8765 (mt) REVERT: P 341 LEU cc_start: 0.9460 (mp) cc_final: 0.9045 (tt) REVERT: P 420 ASP cc_start: 0.9266 (m-30) cc_final: 0.8551 (p0) REVERT: Q 159 ASN cc_start: 0.7955 (m-40) cc_final: 0.7521 (p0) REVERT: Q 221 MET cc_start: 0.8325 (mtt) cc_final: 0.7619 (mmm) REVERT: Q 332 ARG cc_start: 0.9234 (tmt-80) cc_final: 0.8894 (tpt90) REVERT: Q 349 LYS cc_start: 0.9404 (mttt) cc_final: 0.8947 (tppt) REVERT: R 59 MET cc_start: 0.4883 (ptp) cc_final: 0.4335 (ptp) REVERT: R 171 MET cc_start: 0.3483 (mmm) cc_final: 0.2640 (mpp) REVERT: R 197 MET cc_start: 0.7825 (ttp) cc_final: 0.7479 (ptt) REVERT: R 267 LYS cc_start: 0.9182 (pttt) cc_final: 0.8917 (ptpp) REVERT: R 307 TYR cc_start: 0.9137 (m-10) cc_final: 0.8768 (m-10) REVERT: S 82 TYR cc_start: 0.7270 (p90) cc_final: 0.6787 (p90) REVERT: S 90 LYS cc_start: 0.9035 (mttp) cc_final: 0.8662 (tptp) REVERT: S 232 MET cc_start: 0.8051 (mtp) cc_final: 0.7708 (mtp) REVERT: S 280 ASN cc_start: 0.7358 (m110) cc_final: 0.7144 (m110) REVERT: T 187 ASP cc_start: 0.8424 (m-30) cc_final: 0.8219 (t0) REVERT: U 105 LYS cc_start: 0.9181 (mmtt) cc_final: 0.8966 (mmtt) REVERT: U 137 TYR cc_start: 0.8073 (m-80) cc_final: 0.7872 (m-80) REVERT: U 221 ILE cc_start: 0.8985 (tp) cc_final: 0.8774 (tp) REVERT: U 286 ILE cc_start: 0.9085 (mm) cc_final: 0.8872 (tp) REVERT: V 37 MET cc_start: 0.9304 (tmm) cc_final: 0.9059 (ptt) REVERT: V 85 ASP cc_start: 0.7930 (m-30) cc_final: 0.6384 (p0) REVERT: V 97 GLN cc_start: 0.9291 (mp10) cc_final: 0.9027 (mp10) REVERT: V 103 MET cc_start: 0.7588 (ppp) cc_final: 0.7052 (ppp) REVERT: V 173 THR cc_start: 0.7988 (m) cc_final: 0.7666 (p) REVERT: V 201 ILE cc_start: 0.8796 (mt) cc_final: 0.8296 (mm) REVERT: V 210 THR cc_start: 0.9604 (m) cc_final: 0.9019 (m) REVERT: V 214 MET cc_start: 0.8665 (tpp) cc_final: 0.8066 (ptp) REVERT: V 259 LYS cc_start: 0.7454 (mtpp) cc_final: 0.7128 (ptmt) REVERT: V 265 GLU cc_start: 0.7570 (mm-30) cc_final: 0.6732 (pm20) REVERT: V 295 VAL cc_start: 0.7145 (t) cc_final: 0.6871 (t) REVERT: W 106 GLN cc_start: 0.7635 (tp40) cc_final: 0.6596 (mt0) REVERT: W 118 ILE cc_start: 0.5940 (mm) cc_final: 0.5531 (mm) REVERT: Z 65 GLU cc_start: 0.3512 (tp30) cc_final: 0.2334 (mt-10) REVERT: Z 124 MET cc_start: 0.3985 (ptp) cc_final: 0.3666 (ptt) REVERT: Z 595 MET cc_start: 0.0780 (mtp) cc_final: 0.0512 (mtt) REVERT: Z 903 MET cc_start: -0.3623 (mmm) cc_final: -0.3963 (mmm) outliers start: 4 outliers final: 0 residues processed: 1610 average time/residue: 0.9000 time to fit residues: 2496.3659 Evaluate side-chains 1216 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1216 time to evaluate : 9.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 787 optimal weight: 0.9980 chunk 1267 optimal weight: 7.9990 chunk 773 optimal weight: 5.9990 chunk 601 optimal weight: 2.9990 chunk 881 optimal weight: 3.9990 chunk 1330 optimal weight: 0.0570 chunk 1224 optimal weight: 10.0000 chunk 1059 optimal weight: 9.9990 chunk 109 optimal weight: 0.8980 chunk 818 optimal weight: 4.9990 chunk 649 optimal weight: 7.9990 overall best weight: 1.7902 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 78 GLN ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 251 ASN e 111 ASN ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 127 HIS A 181 ASN ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 204 GLN E 99 HIS ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 91 GLN ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 ASN ** n 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 230 ASN ** m 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN l 110 HIS l 199 GLN k 64 ASN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 102 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** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 HIS ** J 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 264 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 242 ASN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 616 HIS ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 116 GLN ** U 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 230 GLN ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 193 ASN ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 162 ASN ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 810 ASN ** Z 829 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.8234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.076 108050 Z= 0.192 Angle : 0.603 14.358 145988 Z= 0.311 Chirality : 0.043 0.292 16591 Planarity : 0.004 0.065 18799 Dihedral : 4.564 82.485 14625 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 18.94 Ramachandran Plot: Outliers : 0.22 % Allowed : 5.20 % Favored : 94.59 % Rotamer: Outliers : 0.03 % Allowed : 0.36 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.07), residues: 13392 helix: 0.32 (0.07), residues: 5753 sheet: -0.23 (0.12), residues: 1921 loop : -0.97 (0.08), residues: 5718 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.082 0.002 TRP S 54 HIS 0.010 0.001 HIS V 195 PHE 0.037 0.002 PHE c 204 TYR 0.031 0.002 TYR F 87 ARG 0.011 0.001 ARG h 80 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26784 Ramachandran restraints generated. 13392 Oldfield, 0 Emsley, 13392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1606 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1602 time to evaluate : 9.503 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: 1 116 ILE cc_start: 0.8936 (tt) cc_final: 0.8696 (tt) REVERT: 1 157 CYS cc_start: 0.9059 (m) cc_final: 0.8668 (t) REVERT: 1 165 MET cc_start: 0.8881 (mmt) cc_final: 0.8433 (mmp) REVERT: 2 65 ARG cc_start: 0.8865 (tmt170) cc_final: 0.8570 (tmt170) REVERT: 2 82 GLU cc_start: 0.9072 (tp30) cc_final: 0.8339 (tm-30) REVERT: 2 156 LEU cc_start: 0.8814 (tp) cc_final: 0.8406 (tp) REVERT: 3 3 ASP cc_start: 0.8645 (t0) cc_final: 0.8429 (t0) REVERT: 3 15 MET cc_start: 0.8465 (ptp) cc_final: 0.7471 (pmm) REVERT: 3 33 SER cc_start: 0.9236 (p) cc_final: 0.8761 (t) REVERT: 3 69 TYR cc_start: 0.9196 (t80) cc_final: 0.8791 (t80) REVERT: 3 78 GLU cc_start: 0.8908 (tp30) cc_final: 0.8485 (tp30) REVERT: 3 135 ASP cc_start: 0.8843 (m-30) cc_final: 0.8475 (m-30) REVERT: 3 146 LEU cc_start: 0.9595 (mm) cc_final: 0.9330 (mm) REVERT: 3 149 MET cc_start: 0.8930 (mmm) cc_final: 0.8563 (mmm) REVERT: 4 85 ARG cc_start: 0.8915 (tmm160) cc_final: 0.7985 (tmm160) REVERT: 4 118 GLN cc_start: 0.6998 (mp10) cc_final: 0.6582 (mp10) REVERT: 4 128 LEU cc_start: 0.8540 (mt) cc_final: 0.8192 (mt) REVERT: 4 152 MET cc_start: 0.8483 (tpp) cc_final: 0.7859 (tpp) REVERT: 5 107 LYS cc_start: 0.8663 (mptt) cc_final: 0.8359 (mptt) REVERT: 5 108 LYS cc_start: 0.9194 (mptt) cc_final: 0.8738 (mmmm) REVERT: 5 120 MET cc_start: 0.7511 (mpp) cc_final: 0.7144 (mmm) REVERT: 5 163 TYR cc_start: 0.8162 (t80) cc_final: 0.6181 (t80) REVERT: 5 175 MET cc_start: 0.8393 (pmm) cc_final: 0.7710 (pmm) REVERT: 5 179 TYR cc_start: 0.7812 (t80) cc_final: 0.7491 (t80) REVERT: 5 193 ASP cc_start: 0.8699 (m-30) cc_final: 0.8450 (t0) REVERT: 7 94 GLN cc_start: 0.8691 (mp10) cc_final: 0.8319 (mm-40) REVERT: 7 214 MET cc_start: 0.8913 (tpp) cc_final: 0.8708 (ttm) REVERT: 7 221 ASP cc_start: 0.9001 (t0) cc_final: 0.8369 (t0) REVERT: b 83 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8324 (mp0) REVERT: b 103 GLU cc_start: 0.8472 (pp20) cc_final: 0.8164 (pp20) REVERT: b 105 CYS cc_start: 0.8227 (m) cc_final: 0.7868 (t) REVERT: b 172 ASP cc_start: 0.8880 (m-30) cc_final: 0.8674 (t0) REVERT: b 182 ILE cc_start: 0.9556 (mm) cc_final: 0.9198 (tt) REVERT: i 51 GLN cc_start: 0.9249 (pp30) cc_final: 0.8987 (pm20) REVERT: i 164 MET cc_start: 0.8635 (tmm) cc_final: 0.8427 (tmm) REVERT: h 7 ILE cc_start: 0.9451 (mt) cc_final: 0.9190 (mt) REVERT: h 68 ARG cc_start: 0.9533 (ttm-80) cc_final: 0.9237 (ptm160) REVERT: h 76 LEU cc_start: 0.9554 (mp) cc_final: 0.8987 (tp) REVERT: h 157 ASN cc_start: 0.8108 (m-40) cc_final: 0.7702 (p0) REVERT: g 101 ASN cc_start: 0.9260 (m-40) cc_final: 0.8598 (m-40) REVERT: g 141 PHE cc_start: 0.8881 (m-80) cc_final: 0.8536 (m-80) REVERT: f 120 MET cc_start: 0.8670 (tpp) cc_final: 0.8222 (mmm) REVERT: f 129 PHE cc_start: 0.8862 (t80) cc_final: 0.8515 (t80) REVERT: f 159 SER cc_start: 0.9543 (m) cc_final: 0.9200 (t) REVERT: f 172 MET cc_start: 0.8453 (tmm) cc_final: 0.8227 (tmm) REVERT: f 260 TRP cc_start: 0.8102 (p-90) cc_final: 0.7875 (p-90) REVERT: e 112 ILE cc_start: 0.9306 (mt) cc_final: 0.9102 (mt) REVERT: a 43 SER cc_start: 0.8210 (m) cc_final: 0.7897 (p) REVERT: a 144 TRP cc_start: 0.8611 (m100) cc_final: 0.8271 (m100) REVERT: A 74 CYS cc_start: 0.8522 (t) cc_final: 0.8276 (p) REVERT: A 112 MET cc_start: 0.8325 (tpp) cc_final: 0.8116 (tpp) REVERT: A 184 ASN cc_start: 0.9305 (m-40) cc_final: 0.8891 (p0) REVERT: A 193 HIS cc_start: 0.8435 (m-70) cc_final: 0.7840 (m170) REVERT: A 201 LYS cc_start: 0.9389 (mttt) cc_final: 0.8858 (ttmm) REVERT: B 1 MET cc_start: 0.6278 (ppp) cc_final: 0.5921 (ppp) REVERT: B 99 ARG cc_start: 0.8319 (mmt180) cc_final: 0.7799 (mmp-170) REVERT: B 116 LYS cc_start: 0.9544 (ttmm) cc_final: 0.9251 (ttpp) REVERT: B 207 ASP cc_start: 0.9090 (t0) cc_final: 0.8750 (t0) REVERT: C 39 MET cc_start: 0.8126 (ppp) cc_final: 0.7591 (ppp) REVERT: C 151 SER cc_start: 0.9347 (m) cc_final: 0.8752 (m) REVERT: C 152 ASN cc_start: 0.8814 (p0) cc_final: 0.8468 (p0) REVERT: E 15 PHE cc_start: 0.7059 (t80) cc_final: 0.6731 (t80) REVERT: E 40 ILE cc_start: 0.9140 (mt) cc_final: 0.8897 (mm) REVERT: E 90 GLU cc_start: 0.9354 (mt-10) cc_final: 0.9032 (mt-10) REVERT: E 100 ASN cc_start: 0.9183 (m-40) cc_final: 0.8935 (t0) REVERT: E 113 THR cc_start: 0.9482 (t) cc_final: 0.9079 (t) REVERT: E 134 MET cc_start: 0.5979 (ttp) cc_final: 0.4455 (ttp) REVERT: E 142 LEU cc_start: 0.9258 (mp) cc_final: 0.9006 (mp) REVERT: E 164 PHE cc_start: 0.8885 (p90) cc_final: 0.8175 (p90) REVERT: F 6 TYR cc_start: 0.7533 (p90) cc_final: 0.7053 (p90) REVERT: F 13 PHE cc_start: 0.7362 (m-80) cc_final: 0.6875 (m-80) REVERT: F 70 MET cc_start: 0.9000 (mmm) cc_final: 0.8334 (mmm) REVERT: F 87 TYR cc_start: 0.8564 (t80) cc_final: 0.8036 (t80) REVERT: F 91 GLN cc_start: 0.8898 (mp-120) cc_final: 0.8084 (mm-40) REVERT: F 97 LEU cc_start: 0.9224 (mp) cc_final: 0.8954 (mp) REVERT: F 153 VAL cc_start: 0.8978 (t) cc_final: 0.8648 (p) REVERT: F 156 LEU cc_start: 0.8187 (mt) cc_final: 0.7962 (mt) REVERT: G 119 TYR cc_start: 0.8370 (t80) cc_final: 0.7775 (t80) REVERT: G 181 ASP cc_start: 0.9224 (m-30) cc_final: 0.8410 (t70) REVERT: G 215 GLU cc_start: 0.6380 (tp30) cc_final: 0.6065 (tp30) REVERT: G 236 LEU cc_start: 0.8813 (pp) cc_final: 0.8532 (tp) REVERT: c 103 PHE cc_start: 0.9035 (t80) cc_final: 0.8373 (t80) REVERT: c 132 TYR cc_start: 0.7760 (m-80) cc_final: 0.7312 (m-10) REVERT: j 1 MET cc_start: 0.5976 (pmm) cc_final: 0.5710 (pmm) REVERT: j 57 MET cc_start: 0.9262 (tpt) cc_final: 0.8613 (tpp) REVERT: j 91 LYS cc_start: 0.8976 (tptt) cc_final: 0.8385 (tppt) REVERT: j 97 TYR cc_start: 0.8562 (t80) cc_final: 0.8033 (t80) REVERT: j 118 MET cc_start: 0.8555 (tpt) cc_final: 0.7953 (tpp) REVERT: j 128 ARG cc_start: 0.7012 (mmp80) cc_final: 0.6717 (mmp80) REVERT: j 134 LEU cc_start: 0.9293 (tp) cc_final: 0.9081 (tp) REVERT: j 157 PHE cc_start: 0.8737 (m-10) cc_final: 0.8528 (m-10) REVERT: d 59 GLN cc_start: 0.7184 (mt0) cc_final: 0.6210 (tt0) REVERT: d 135 PHE cc_start: 0.8047 (m-80) cc_final: 0.7823 (m-80) REVERT: d 230 PHE cc_start: 0.8385 (m-80) cc_final: 0.7943 (m-80) REVERT: n 16 HIS cc_start: 0.8026 (t70) cc_final: 0.6145 (t70) REVERT: n 79 ASN cc_start: 0.8508 (m-40) cc_final: 0.8155 (t0) REVERT: m 24 VAL cc_start: 0.8113 (t) cc_final: 0.7745 (p) REVERT: m 48 LEU cc_start: 0.9036 (mm) cc_final: 0.8468 (tt) REVERT: m 90 GLU cc_start: 0.9108 (tp30) cc_final: 0.8422 (tp30) REVERT: m 180 GLN cc_start: 0.8754 (mm110) cc_final: 0.8480 (mm110) REVERT: m 202 LYS cc_start: 0.9248 (tttt) cc_final: 0.8854 (tptp) REVERT: m 206 GLN cc_start: 0.9114 (pt0) cc_final: 0.8865 (pt0) REVERT: m 208 MET cc_start: 0.7567 (ppp) cc_final: 0.6875 (ppp) REVERT: m 225 GLN cc_start: 0.8874 (pm20) cc_final: 0.8603 (pm20) REVERT: l 9 ASP cc_start: 0.8311 (m-30) cc_final: 0.7880 (p0) REVERT: l 41 ASN cc_start: 0.8695 (m-40) cc_final: 0.8358 (p0) REVERT: l 77 LEU cc_start: 0.9488 (tp) cc_final: 0.9123 (tt) REVERT: l 202 ARG cc_start: 0.8336 (pmt-80) cc_final: 0.8104 (pmt-80) REVERT: k 129 VAL cc_start: 0.9081 (t) cc_final: 0.8768 (p) REVERT: k 136 THR cc_start: 0.8428 (m) cc_final: 0.8211 (m) REVERT: H 197 MET cc_start: 0.8733 (mmm) cc_final: 0.8394 (mmm) REVERT: H 283 TYR cc_start: 0.7874 (m-10) cc_final: 0.7231 (m-10) REVERT: H 310 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6976 (mt-10) REVERT: H 336 LEU cc_start: 0.8981 (tp) cc_final: 0.8690 (mt) REVERT: H 387 ASN cc_start: 0.8885 (m-40) cc_final: 0.8614 (m-40) REVERT: H 396 MET cc_start: 0.2403 (ptp) cc_final: 0.2187 (ptp) REVERT: I 128 TYR cc_start: 0.7553 (m-80) cc_final: 0.7214 (m-80) REVERT: I 151 HIS cc_start: 0.8194 (m90) cc_final: 0.7980 (m170) REVERT: I 211 MET cc_start: 0.4277 (mtt) cc_final: 0.3455 (tpt) REVERT: I 222 TYR cc_start: 0.7608 (t80) cc_final: 0.6851 (t80) REVERT: I 256 TYR cc_start: 0.7409 (t80) cc_final: 0.6909 (t80) REVERT: I 359 LYS cc_start: 0.8907 (mttt) cc_final: 0.8633 (mmmt) REVERT: I 381 VAL cc_start: 0.2851 (t) cc_final: 0.2280 (p) REVERT: I 409 MET cc_start: 0.7265 (ttp) cc_final: 0.6301 (mmm) REVERT: I 436 TYR cc_start: 0.6155 (p90) cc_final: 0.5935 (p90) REVERT: J 47 GLN cc_start: 0.9480 (pt0) cc_final: 0.9233 (pm20) REVERT: J 121 MET cc_start: 0.7777 (ppp) cc_final: 0.7206 (ppp) REVERT: J 147 TYR cc_start: 0.5345 (m-80) cc_final: 0.5064 (m-80) REVERT: J 149 MET cc_start: 0.6517 (ppp) cc_final: 0.5148 (mmp) REVERT: J 229 MET cc_start: 0.7029 (pmm) cc_final: 0.5641 (mmm) REVERT: J 335 MET cc_start: 0.1276 (ptt) cc_final: 0.1003 (ptt) REVERT: J 367 MET cc_start: 0.3710 (tmm) cc_final: 0.3444 (tmm) REVERT: J 390 MET cc_start: 0.8437 (tmm) cc_final: 0.7805 (mmp) REVERT: J 391 ASN cc_start: 0.8707 (t0) cc_final: 0.8284 (t0) REVERT: K 74 HIS cc_start: 0.9129 (t70) cc_final: 0.8824 (t70) REVERT: K 94 LEU cc_start: 0.8622 (mm) cc_final: 0.8338 (mm) REVERT: K 135 MET cc_start: 0.8142 (tpp) cc_final: 0.7871 (tpp) REVERT: K 161 MET cc_start: 0.3855 (tpp) cc_final: 0.3586 (tpp) REVERT: K 255 ARG cc_start: 0.8015 (mtt90) cc_final: 0.7641 (ptp-170) REVERT: K 262 ARG cc_start: 0.8968 (ttt180) cc_final: 0.8319 (tpp-160) REVERT: K 263 GLU cc_start: 0.8765 (mm-30) cc_final: 0.8546 (mm-30) REVERT: K 270 PHE cc_start: 0.8385 (t80) cc_final: 0.7970 (t80) REVERT: K 298 GLU cc_start: 0.8863 (mm-30) cc_final: 0.8546 (mt-10) REVERT: K 303 MET cc_start: 0.8553 (mmp) cc_final: 0.8274 (mmp) REVERT: K 424 PHE cc_start: 0.5375 (m-80) cc_final: 0.5060 (m-80) REVERT: L 93 ASN cc_start: 0.8641 (t0) cc_final: 0.8102 (t0) REVERT: L 96 LYS cc_start: 0.8531 (pttp) cc_final: 0.8154 (tmtt) REVERT: L 109 MET cc_start: 0.6424 (tmm) cc_final: 0.4637 (tmm) REVERT: L 110 LYS cc_start: 0.7296 (mtmt) cc_final: 0.7079 (mtmt) REVERT: L 115 GLU cc_start: 0.8355 (mt-10) cc_final: 0.8124 (tm-30) REVERT: L 127 TYR cc_start: 0.8951 (m-80) cc_final: 0.8435 (m-80) REVERT: L 168 TYR cc_start: 0.8677 (m-10) cc_final: 0.8319 (m-80) REVERT: L 266 MET cc_start: 0.8567 (mmp) cc_final: 0.7972 (mtt) REVERT: L 381 LYS cc_start: 0.8455 (mppt) cc_final: 0.7687 (tptm) REVERT: M 53 HIS cc_start: 0.7082 (m90) cc_final: 0.6801 (m170) REVERT: M 210 MET cc_start: 0.7922 (ppp) cc_final: 0.7546 (ppp) REVERT: N 19 SER cc_start: 0.7890 (m) cc_final: 0.7438 (p) REVERT: N 23 TYR cc_start: 0.7546 (m-10) cc_final: 0.7312 (m-80) REVERT: N 215 MET cc_start: 0.6106 (tpt) cc_final: 0.5768 (tpt) REVERT: N 217 MET cc_start: 0.1262 (mtt) cc_final: 0.0871 (tmm) REVERT: N 315 ASN cc_start: 0.8929 (m-40) cc_final: 0.8717 (m110) REVERT: N 355 TRP cc_start: 0.8443 (m-90) cc_final: 0.7824 (m-90) REVERT: N 471 TYR cc_start: 0.8634 (m-80) cc_final: 0.8402 (m-80) REVERT: N 485 MET cc_start: 0.8302 (mtt) cc_final: 0.8064 (mmt) REVERT: N 534 ASP cc_start: 0.8905 (m-30) cc_final: 0.8007 (p0) REVERT: N 642 ASP cc_start: 0.9397 (t70) cc_final: 0.9150 (t70) REVERT: N 644 LEU cc_start: 0.9072 (mm) cc_final: 0.8849 (mm) REVERT: N 646 LYS cc_start: 0.8514 (ptpp) cc_final: 0.8251 (pttm) REVERT: N 650 ASP cc_start: 0.8847 (m-30) cc_final: 0.8447 (t0) REVERT: N 664 LEU cc_start: 0.8603 (mt) cc_final: 0.8266 (tt) REVERT: N 909 GLU cc_start: 0.7157 (tp30) cc_final: 0.6946 (tp30) REVERT: O 88 ASP cc_start: 0.9012 (m-30) cc_final: 0.8452 (t70) REVERT: O 178 TYR cc_start: 0.8262 (t80) cc_final: 0.8021 (t80) REVERT: O 256 ASN cc_start: 0.8420 (m-40) cc_final: 0.7739 (p0) REVERT: O 329 MET cc_start: 0.7492 (ppp) cc_final: 0.7081 (ppp) REVERT: P 51 ASP cc_start: 0.6284 (m-30) cc_final: 0.5734 (t0) REVERT: P 90 LYS cc_start: 0.8639 (mmpt) cc_final: 0.8376 (tmmt) REVERT: P 268 LEU cc_start: 0.9135 (tp) cc_final: 0.8765 (mt) REVERT: P 341 LEU cc_start: 0.9472 (mp) cc_final: 0.9063 (tt) REVERT: P 420 ASP cc_start: 0.9280 (m-30) cc_final: 0.8536 (p0) REVERT: Q 159 ASN cc_start: 0.7930 (m-40) cc_final: 0.7520 (p0) REVERT: Q 221 MET cc_start: 0.8349 (mtt) cc_final: 0.8120 (mmm) REVERT: Q 332 ARG cc_start: 0.9251 (tmt-80) cc_final: 0.8969 (tpt90) REVERT: Q 349 LYS cc_start: 0.9442 (mttt) cc_final: 0.8984 (tppt) REVERT: Q 383 ASP cc_start: 0.8010 (m-30) cc_final: 0.7740 (m-30) REVERT: R 59 MET cc_start: 0.4916 (ptp) cc_final: 0.4362 (ptp) REVERT: R 171 MET cc_start: 0.3681 (mmm) cc_final: 0.2844 (mpp) REVERT: R 197 MET cc_start: 0.7856 (ttp) cc_final: 0.7504 (ptt) REVERT: R 307 TYR cc_start: 0.9132 (m-10) cc_final: 0.8753 (m-10) REVERT: S 90 LYS cc_start: 0.9038 (mttp) cc_final: 0.8667 (tptp) REVERT: S 214 MET cc_start: 0.7213 (mmp) cc_final: 0.6412 (mtt) REVERT: S 232 MET cc_start: 0.8070 (mtp) cc_final: 0.7729 (mtp) REVERT: T 112 ASN cc_start: 0.8101 (t0) cc_final: 0.7865 (t0) REVERT: U 79 MET cc_start: 0.8070 (mmm) cc_final: 0.7687 (mmm) REVERT: U 105 LYS cc_start: 0.9187 (mmtt) cc_final: 0.8978 (mmtt) REVERT: U 130 VAL cc_start: 0.8096 (m) cc_final: 0.7874 (p) REVERT: U 286 ILE cc_start: 0.9048 (mm) cc_final: 0.8788 (tp) REVERT: V 37 MET cc_start: 0.9309 (tmm) cc_final: 0.9019 (ptt) REVERT: V 50 MET cc_start: 0.7457 (pmm) cc_final: 0.7109 (pmm) REVERT: V 71 MET cc_start: 0.6563 (tpt) cc_final: 0.5940 (tpp) REVERT: V 85 ASP cc_start: 0.7862 (m-30) cc_final: 0.6253 (p0) REVERT: V 94 MET cc_start: 0.6229 (tpp) cc_final: 0.5483 (tpp) REVERT: V 97 GLN cc_start: 0.9282 (mp10) cc_final: 0.9017 (mp10) REVERT: V 103 MET cc_start: 0.7559 (ppp) cc_final: 0.7033 (ppp) REVERT: V 173 THR cc_start: 0.7993 (m) cc_final: 0.7632 (p) REVERT: V 259 LYS cc_start: 0.7513 (mtpp) cc_final: 0.7164 (ptmt) REVERT: V 265 GLU cc_start: 0.7588 (mm-30) cc_final: 0.6762 (pm20) REVERT: V 295 VAL cc_start: 0.7180 (t) cc_final: 0.6889 (t) REVERT: W 106 GLN cc_start: 0.7702 (tp40) cc_final: 0.6669 (mt0) REVERT: W 118 ILE cc_start: 0.5832 (mm) cc_final: 0.5498 (mm) REVERT: Z 65 GLU cc_start: 0.3549 (tp30) cc_final: 0.2393 (mt-10) REVERT: Z 124 MET cc_start: 0.3990 (ptp) cc_final: 0.3677 (ptt) REVERT: Z 595 MET cc_start: 0.0594 (mtp) cc_final: 0.0291 (mtt) outliers start: 4 outliers final: 1 residues processed: 1603 average time/residue: 0.9768 time to fit residues: 2714.2595 Evaluate side-chains 1207 residues out of total 11639 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1206 time to evaluate : 9.345 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 841 optimal weight: 2.9990 chunk 1128 optimal weight: 2.9990 chunk 324 optimal weight: 8.9990 chunk 976 optimal weight: 0.9980 chunk 156 optimal weight: 10.0000 chunk 294 optimal weight: 20.0000 chunk 1060 optimal weight: 8.9990 chunk 443 optimal weight: 4.9990 chunk 1089 optimal weight: 0.9990 chunk 134 optimal weight: 0.9990 chunk 195 optimal weight: 3.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 38 ASN 3 72 ASN 3 204 GLN 4 78 GLN ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN ** e 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 127 HIS ** A 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 181 ASN ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 99 HIS ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 ASN n 16 HIS ** n 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN l 199 GLN k 64 ASN ** k 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 102 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** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 HIS ** J 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 264 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 242 ASN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 359 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 635 GLN ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 340 GLN ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 173 HIS ** U 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 230 GLN ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 294 ASN ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 810 ASN ** Z 829 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.082883 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3561 r_free = 0.3561 target = 0.066847 restraints weight = 723847.254| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 63)----------------| | r_work = 0.3603 r_free = 0.3603 target = 0.068542 restraints weight = 440664.987| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3631 r_free = 0.3631 target = 0.069667 restraints weight = 294790.971| |-----------------------------------------------------------------------------| r_work (final): 0.3600 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7754 moved from start: 0.8406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 108050 Z= 0.191 Angle : 0.604 13.915 145988 Z= 0.311 Chirality : 0.043 0.286 16591 Planarity : 0.004 0.068 18799 Dihedral : 4.581 81.420 14625 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 19.18 Ramachandran Plot: Outliers : 0.22 % Allowed : 5.47 % Favored : 94.31 % Rotamer: Outliers : 0.03 % Allowed : 0.29 % Favored : 99.68 % 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: -0.51 (0.07), residues: 13392 helix: 0.34 (0.07), residues: 5753 sheet: -0.18 (0.12), residues: 1898 loop : -1.00 (0.08), residues: 5741 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.084 0.002 TRP S 54 HIS 0.009 0.001 HIS P 348 PHE 0.031 0.001 PHE A 186 TYR 0.066 0.002 TYR T 109 ARG 0.016 0.001 ARG h 80 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42238.71 seconds wall clock time: 729 minutes 27.56 seconds (43767.56 seconds total)