Starting phenix.real_space_refine on Thu Feb 22 23:46:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7e82_31008/02_2024/7e82_31008.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7e82_31008/02_2024/7e82_31008.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7e82_31008/02_2024/7e82_31008.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7e82_31008/02_2024/7e82_31008.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7e82_31008/02_2024/7e82_31008.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7e82_31008/02_2024/7e82_31008.pdb" } resolution = 3.3 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= -0.000 sd= 0.078 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 352 5.16 5 C 62663 2.51 5 N 17762 2.21 5 O 20829 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 101606 Number of models: 1 Model: "" Number of chains: 67 Chain: "A" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "B" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "C" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "D" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "E" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "F" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "G" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "H" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "I" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "J" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "K" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "L" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "M" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "N" Number of atoms: 1887 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1887 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain breaks: 1 Chain: "O" Number of atoms: 1894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 1894 Classifications: {'peptide': 252} Link IDs: {'PTRANS': 9, 'TRANS': 242} Chain breaks: 1 Chain: "P" Number of atoms: 1862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1862 Classifications: {'peptide': 248} Link IDs: {'PTRANS': 8, 'TRANS': 239} Chain breaks: 1 Chain: "Q" Number of atoms: 1858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1858 Classifications: {'peptide': 247} Link IDs: {'PTRANS': 8, 'TRANS': 238} Chain breaks: 1 Chain: "R" Number of atoms: 1875 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1875 Classifications: {'peptide': 250} Link IDs: {'PTRANS': 9, 'TRANS': 240} Chain breaks: 1 Chain: "S" Number of atoms: 1858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1858 Classifications: {'peptide': 247} Link IDs: {'PTRANS': 8, 'TRANS': 238} Chain breaks: 1 Chain: "T" Number of atoms: 1902 Number of conformers: 1 Conformer: "" Number of residues, atoms: 253, 1902 Classifications: {'peptide': 253} Link IDs: {'PTRANS': 9, 'TRANS': 243} Chain breaks: 1 Chain: "U" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "a" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "b" Number of atoms: 1804 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1804 Classifications: {'peptide': 248} Link IDs: {'PTRANS': 15, 'TRANS': 232} Chain: "c" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "d" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "e" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "0" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 75 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'TRANS': 14} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'UNK:plan-1': 15} Unresolved non-hydrogen planarities: 15 Chain: "1" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 75 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'TRANS': 14} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'UNK:plan-1': 15} Unresolved non-hydrogen planarities: 15 Chain: "2" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 75 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'TRANS': 14} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'UNK:plan-1': 15} Unresolved non-hydrogen planarities: 15 Chain: "3" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 75 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'TRANS': 14} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'UNK:plan-1': 15} Unresolved non-hydrogen planarities: 15 Chain: "4" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 75 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'TRANS': 14} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'UNK:plan-1': 15} Unresolved non-hydrogen planarities: 15 Chain: "5" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 140 Classifications: {'peptide': 21} Link IDs: {'PTRANS': 6, 'TRANS': 14} Chain: "6" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 140 Classifications: {'peptide': 21} Link IDs: {'PTRANS': 6, 'TRANS': 14} Chain: "7" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 140 Classifications: {'peptide': 21} Link IDs: {'PTRANS': 6, 'TRANS': 14} Chain: "9" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 140 Classifications: {'peptide': 21} Link IDs: {'PTRANS': 6, 'TRANS': 14} Chain: "f" Number of atoms: 936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 936 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 6, 'TRANS': 121} Chain breaks: 1 Chain: "g" Number of atoms: 949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 949 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 6, 'TRANS': 123} Chain breaks: 1 Chain: "h" Number of atoms: 935 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 935 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 6, 'TRANS': 121} Chain breaks: 1 Chain: "j" Number of atoms: 931 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 931 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 6, 'TRANS': 120} Chain breaks: 1 Chain: "l" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 833 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 3, 'TRANS': 102} Chain breaks: 1 Chain: "m" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 833 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 3, 'TRANS': 102} Chain breaks: 1 Chain: "o" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 856 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 3, 'TRANS': 105} Chain breaks: 1 Chain: "p" Number of atoms: 940 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 940 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 6, 'TRANS': 122} Chain breaks: 1 Chain: "8" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 140 Classifications: {'peptide': 21} Link IDs: {'PTRANS': 6, 'TRANS': 14} Chain: "i" Number of atoms: 944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 944 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 6, 'TRANS': 122} Chain breaks: 1 Chain: "k" Number of atoms: 852 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 852 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 3, 'TRANS': 104} Chain breaks: 1 Chain: "n" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 844 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 3, 'TRANS': 103} Chain breaks: 1 Chain: "V" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "W" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "X" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "q" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 536 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 1, 'TRANS': 69} Chain: "r" Number of atoms: 526 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 526 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 1, 'TRANS': 68} Chain: "s" Number of atoms: 543 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 543 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 1, 'TRANS': 70} Chain: "t" Number of atoms: 543 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 543 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 1, 'TRANS': 70} Chain: "u" Number of atoms: 543 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 543 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 1, 'TRANS': 70} Chain: "v" Number of atoms: 289 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 289 Classifications: {'peptide': 38} Link IDs: {'TRANS': 37} Chain: "DA" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DB" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DC" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DD" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DE" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DF" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DG" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DH" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DI" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DJ" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DK" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Time building chain proxies: 43.06, per 1000 atoms: 0.42 Number of scatterers: 101606 At special positions: 0 Unit cell: (190.822, 192.129, 373.802, 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 352 16.00 O 20829 8.00 N 17762 7.00 C 62663 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.37 Conformation dependent library (CDL) restraints added in 13.8 seconds 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24884 Finding SS restraints... Secondary structure from input PDB file: 160 helices and 380 sheets defined 27.4% alpha, 22.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.69 Creating SS restraints... Processing helix chain 'A' and resid 2 through 28 removed outlier: 3.653A pdb=" N ASN A 28 " --> pdb=" O ASN A 24 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 184 removed outlier: 3.502A pdb=" N GLY A 183 " --> pdb=" O ASN A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 225 through 259 removed outlier: 3.631A pdb=" N GLU A 229 " --> pdb=" O ASN A 225 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU A 230 " --> pdb=" O VAL A 226 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL A 231 " --> pdb=" O ALA A 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 28 removed outlier: 3.660A pdb=" N ASN B 28 " --> pdb=" O ASN B 24 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 166 removed outlier: 4.190A pdb=" N ALA B 166 " --> pdb=" O GLY B 163 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 163 through 166' Processing helix chain 'B' and resid 225 through 259 removed outlier: 3.677A pdb=" N VAL B 231 " --> pdb=" O ALA B 227 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LYS B 245 " --> pdb=" O GLU B 241 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA B 246 " --> pdb=" O ILE B 242 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL B 247 " --> pdb=" O ASN B 243 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 28 removed outlier: 3.633A pdb=" N ASN C 28 " --> pdb=" O ASN C 24 " (cutoff:3.500A) Processing helix chain 'C' and resid 180 through 182 No H-bonds generated for 'chain 'C' and resid 180 through 182' Processing helix chain 'C' and resid 225 through 259 removed outlier: 3.842A pdb=" N GLU C 229 " --> pdb=" O ASN C 225 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N LEU C 230 " --> pdb=" O VAL C 226 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL C 231 " --> pdb=" O ALA C 227 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 28 removed outlier: 3.648A pdb=" N ASN D 28 " --> pdb=" O ASN D 24 " (cutoff:3.500A) Processing helix chain 'D' and resid 180 through 184 removed outlier: 3.541A pdb=" N LEU D 184 " --> pdb=" O ASP D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 225 through 259 removed outlier: 3.647A pdb=" N LEU D 230 " --> pdb=" O VAL D 226 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N VAL D 231 " --> pdb=" O ALA D 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 28 removed outlier: 3.681A pdb=" N ASN E 28 " --> pdb=" O ASN E 24 " (cutoff:3.500A) Processing helix chain 'E' and resid 180 through 184 Processing helix chain 'E' and resid 225 through 259 removed outlier: 3.837A pdb=" N GLU E 229 " --> pdb=" O ASN E 225 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU E 230 " --> pdb=" O VAL E 226 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N VAL E 231 " --> pdb=" O ALA E 227 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 28 removed outlier: 3.666A pdb=" N ASN F 28 " --> pdb=" O ASN F 24 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 184 Processing helix chain 'F' and resid 225 through 259 removed outlier: 3.773A pdb=" N GLU F 229 " --> pdb=" O ASN F 225 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU F 230 " --> pdb=" O VAL F 226 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N VAL F 231 " --> pdb=" O ALA F 227 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 28 removed outlier: 3.663A pdb=" N ASN G 28 " --> pdb=" O ASN G 24 " (cutoff:3.500A) Processing helix chain 'G' and resid 225 through 260 removed outlier: 4.082A pdb=" N GLU G 229 " --> pdb=" O ASN G 225 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU G 230 " --> pdb=" O VAL G 226 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N VAL G 231 " --> pdb=" O ALA G 227 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU G 260 " --> pdb=" O LYS G 256 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 28 removed outlier: 3.846A pdb=" N THR H 10 " --> pdb=" O TRP H 6 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN H 28 " --> pdb=" O ASN H 24 " (cutoff:3.500A) Processing helix chain 'H' and resid 180 through 184 Processing helix chain 'H' and resid 225 through 228 Processing helix chain 'H' and resid 229 through 259 removed outlier: 3.549A pdb=" N ALA H 246 " --> pdb=" O ILE H 242 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 28 removed outlier: 3.598A pdb=" N ASN I 28 " --> pdb=" O ASN I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 225 through 260 removed outlier: 3.718A pdb=" N GLU I 229 " --> pdb=" O ASN I 225 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU I 230 " --> pdb=" O VAL I 226 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N VAL I 231 " --> pdb=" O ALA I 227 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LEU I 260 " --> pdb=" O LYS I 256 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 28 removed outlier: 3.983A pdb=" N THR J 10 " --> pdb=" O TRP J 6 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASN J 28 " --> pdb=" O ASN J 24 " (cutoff:3.500A) Processing helix chain 'J' and resid 180 through 184 Processing helix chain 'J' and resid 195 through 199 removed outlier: 3.836A pdb=" N GLY J 199 " --> pdb=" O GLN J 196 " (cutoff:3.500A) Processing helix chain 'J' and resid 225 through 258 removed outlier: 4.378A pdb=" N VAL J 231 " --> pdb=" O ALA J 227 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 28 removed outlier: 3.769A pdb=" N THR K 10 " --> pdb=" O TRP K 6 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASN K 28 " --> pdb=" O ASN K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 180 through 184 Processing helix chain 'K' and resid 225 through 260 removed outlier: 4.129A pdb=" N VAL K 231 " --> pdb=" O ALA K 227 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 28 removed outlier: 3.809A pdb=" N THR L 10 " --> pdb=" O TRP L 6 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASN L 28 " --> pdb=" O ASN L 24 " (cutoff:3.500A) Processing helix chain 'L' and resid 180 through 184 removed outlier: 3.670A pdb=" N GLY L 183 " --> pdb=" O ASN L 180 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU L 184 " --> pdb=" O ASP L 181 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 180 through 184' Processing helix chain 'L' and resid 225 through 259 removed outlier: 3.727A pdb=" N GLU L 229 " --> pdb=" O ASN L 225 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU L 230 " --> pdb=" O VAL L 226 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N VAL L 231 " --> pdb=" O ALA L 227 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN L 259 " --> pdb=" O GLN L 255 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 28 removed outlier: 3.885A pdb=" N TRP M 6 " --> pdb=" O ILE M 2 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASN M 28 " --> pdb=" O ASN M 24 " (cutoff:3.500A) Processing helix chain 'M' and resid 225 through 260 removed outlier: 4.013A pdb=" N VAL M 231 " --> pdb=" O ALA M 227 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 28 removed outlier: 3.729A pdb=" N ASN N 28 " --> pdb=" O ASN N 24 " (cutoff:3.500A) Processing helix chain 'N' and resid 180 through 184 Processing helix chain 'N' and resid 225 through 260 removed outlier: 3.830A pdb=" N GLU N 229 " --> pdb=" O ASN N 225 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU N 230 " --> pdb=" O VAL N 226 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N VAL N 231 " --> pdb=" O ALA N 227 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU N 260 " --> pdb=" O LYS N 256 " (cutoff:3.500A) Processing helix chain 'O' and resid 4 through 28 removed outlier: 3.693A pdb=" N THR O 10 " --> pdb=" O TRP O 6 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN O 28 " --> pdb=" O ASN O 24 " (cutoff:3.500A) Processing helix chain 'O' and resid 225 through 259 removed outlier: 3.590A pdb=" N VAL O 231 " --> pdb=" O ALA O 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 3 through 28 removed outlier: 3.718A pdb=" N ASN P 28 " --> pdb=" O ASN P 24 " (cutoff:3.500A) Processing helix chain 'P' and resid 225 through 260 removed outlier: 3.571A pdb=" N GLU P 229 " --> pdb=" O ASN P 225 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU P 230 " --> pdb=" O VAL P 226 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N VAL P 231 " --> pdb=" O ALA P 227 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU P 260 " --> pdb=" O LYS P 256 " (cutoff:3.500A) Processing helix chain 'Q' and resid 3 through 28 removed outlier: 3.970A pdb=" N ILE Q 7 " --> pdb=" O SER Q 3 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN Q 28 " --> pdb=" O ASN Q 24 " (cutoff:3.500A) Processing helix chain 'Q' and resid 180 through 184 removed outlier: 3.535A pdb=" N GLY Q 183 " --> pdb=" O ASN Q 180 " (cutoff:3.500A) Processing helix chain 'Q' and resid 225 through 260 removed outlier: 4.182A pdb=" N VAL Q 231 " --> pdb=" O ALA Q 227 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS Q 245 " --> pdb=" O GLU Q 241 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA Q 246 " --> pdb=" O ILE Q 242 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL Q 247 " --> pdb=" O ASN Q 243 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU Q 260 " --> pdb=" O LYS Q 256 " (cutoff:3.500A) Processing helix chain 'R' and resid 3 through 28 removed outlier: 4.371A pdb=" N ILE R 7 " --> pdb=" O SER R 3 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASN R 28 " --> pdb=" O ASN R 24 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 260 removed outlier: 3.866A pdb=" N LYS R 245 " --> pdb=" O GLU R 241 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA R 246 " --> pdb=" O ILE R 242 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL R 247 " --> pdb=" O ASN R 243 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU R 260 " --> pdb=" O LYS R 256 " (cutoff:3.500A) Processing helix chain 'S' and resid 3 through 28 removed outlier: 3.513A pdb=" N ASN S 28 " --> pdb=" O ASN S 24 " (cutoff:3.500A) Processing helix chain 'S' and resid 225 through 260 removed outlier: 3.738A pdb=" N GLU S 229 " --> pdb=" O ASN S 225 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU S 230 " --> pdb=" O VAL S 226 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N VAL S 231 " --> pdb=" O ALA S 227 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU S 260 " --> pdb=" O LYS S 256 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 28 removed outlier: 3.701A pdb=" N ASN T 28 " --> pdb=" O ASN T 24 " (cutoff:3.500A) Processing helix chain 'T' and resid 180 through 184 removed outlier: 3.693A pdb=" N GLY T 183 " --> pdb=" O ASN T 180 " (cutoff:3.500A) Processing helix chain 'T' and resid 225 through 260 removed outlier: 3.651A pdb=" N LYS T 245 " --> pdb=" O GLU T 241 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA T 246 " --> pdb=" O ILE T 242 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL T 247 " --> pdb=" O ASN T 243 " (cutoff:3.500A) Processing helix chain 'U' and resid 3 through 28 removed outlier: 3.564A pdb=" N ASN U 28 " --> pdb=" O ASN U 24 " (cutoff:3.500A) Processing helix chain 'U' and resid 180 through 184 removed outlier: 3.560A pdb=" N LEU U 184 " --> pdb=" O ASP U 181 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 259 removed outlier: 3.527A pdb=" N VAL U 231 " --> pdb=" O ALA U 227 " (cutoff:3.500A) Processing helix chain 'a' and resid 3 through 28 removed outlier: 4.247A pdb=" N THR a 7 " --> pdb=" O HIS a 3 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA a 8 " --> pdb=" O ALA a 4 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASN a 28 " --> pdb=" O SER a 24 " (cutoff:3.500A) Processing helix chain 'a' and resid 151 through 155 Processing helix chain 'a' and resid 182 through 190 Processing helix chain 'a' and resid 212 through 242 Processing helix chain 'a' and resid 243 through 250 removed outlier: 4.347A pdb=" N MET a 250 " --> pdb=" O GLN a 246 " (cutoff:3.500A) Processing helix chain 'b' and resid 3 through 28 removed outlier: 3.723A pdb=" N ASN b 28 " --> pdb=" O SER b 24 " (cutoff:3.500A) Processing helix chain 'b' and resid 151 through 155 removed outlier: 3.643A pdb=" N VAL b 155 " --> pdb=" O PRO b 152 " (cutoff:3.500A) Processing helix chain 'b' and resid 182 through 189 Processing helix chain 'b' and resid 212 through 245 Processing helix chain 'b' and resid 246 through 249 Processing helix chain 'c' and resid 2 through 2 No H-bonds generated for 'chain 'c' and resid 2 through 2' Processing helix chain 'c' and resid 3 through 28 removed outlier: 3.897A pdb=" N THR c 7 " --> pdb=" O HIS c 3 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA c 8 " --> pdb=" O ALA c 4 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASN c 28 " --> pdb=" O SER c 24 " (cutoff:3.500A) Processing helix chain 'c' and resid 151 through 155 removed outlier: 3.584A pdb=" N VAL c 155 " --> pdb=" O PRO c 152 " (cutoff:3.500A) Processing helix chain 'c' and resid 182 through 190 Processing helix chain 'c' and resid 212 through 245 Processing helix chain 'c' and resid 246 through 249 Processing helix chain 'd' and resid 3 through 28 removed outlier: 3.674A pdb=" N ASN d 28 " --> pdb=" O SER d 24 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 155 removed outlier: 3.588A pdb=" N VAL d 155 " --> pdb=" O PRO d 152 " (cutoff:3.500A) Processing helix chain 'd' and resid 182 through 190 Processing helix chain 'd' and resid 212 through 245 Processing helix chain 'd' and resid 246 through 249 Processing helix chain 'e' and resid 3 through 28 removed outlier: 3.552A pdb=" N THR e 7 " --> pdb=" O HIS e 3 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ASN e 28 " --> pdb=" O SER e 24 " (cutoff:3.500A) Processing helix chain 'e' and resid 151 through 155 removed outlier: 3.587A pdb=" N VAL e 155 " --> pdb=" O PRO e 152 " (cutoff:3.500A) Processing helix chain 'e' and resid 182 through 190 Processing helix chain 'e' and resid 212 through 245 Processing helix chain 'e' and resid 246 through 249 Processing helix chain 'f' and resid 4 through 30 removed outlier: 4.062A pdb=" N ASP f 8 " --> pdb=" O LEU f 4 " (cutoff:3.500A) Processing helix chain 'f' and resid 31 through 33 No H-bonds generated for 'chain 'f' and resid 31 through 33' Processing helix chain 'f' and resid 97 through 130 removed outlier: 3.783A pdb=" N LEU f 130 " --> pdb=" O MET f 126 " (cutoff:3.500A) Processing helix chain 'g' and resid 4 through 30 removed outlier: 3.882A pdb=" N ASP g 8 " --> pdb=" O LEU g 4 " (cutoff:3.500A) Processing helix chain 'g' and resid 36 through 40 removed outlier: 3.669A pdb=" N GLN g 40 " --> pdb=" O PRO g 37 " (cutoff:3.500A) Processing helix chain 'g' and resid 97 through 130 removed outlier: 3.743A pdb=" N LEU g 130 " --> pdb=" O MET g 126 " (cutoff:3.500A) Processing helix chain 'g' and resid 131 through 134 removed outlier: 4.141A pdb=" N GLN g 134 " --> pdb=" O THR g 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 131 through 134' Processing helix chain 'h' and resid 4 through 30 removed outlier: 4.253A pdb=" N ASP h 8 " --> pdb=" O LEU h 4 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER h 12 " --> pdb=" O ASP h 8 " (cutoff:3.500A) Processing helix chain 'h' and resid 98 through 130 removed outlier: 3.928A pdb=" N MET h 106 " --> pdb=" O MET h 102 " (cutoff:3.500A) Processing helix chain 'j' and resid 3 through 30 removed outlier: 4.042A pdb=" N PHE j 7 " --> pdb=" O LEU j 3 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ASP j 8 " --> pdb=" O LEU j 4 " (cutoff:3.500A) Processing helix chain 'j' and resid 31 through 33 No H-bonds generated for 'chain 'j' and resid 31 through 33' Processing helix chain 'j' and resid 98 through 131 removed outlier: 3.548A pdb=" N MET j 106 " --> pdb=" O MET j 102 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N THR j 131 " --> pdb=" O LEU j 127 " (cutoff:3.500A) Processing helix chain 'l' and resid 4 through 32 removed outlier: 3.614A pdb=" N LEU l 9 " --> pdb=" O LEU l 5 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N PHE l 11 " --> pdb=" O ALA l 7 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLN l 12 " --> pdb=" O ALA l 8 " (cutoff:3.500A) Processing helix chain 'l' and resid 44 through 54 Processing helix chain 'l' and resid 101 through 133 Processing helix chain 'm' and resid 4 through 32 removed outlier: 4.606A pdb=" N GLN m 12 " --> pdb=" O ALA m 8 " (cutoff:3.500A) Processing helix chain 'm' and resid 44 through 54 Processing helix chain 'm' and resid 102 through 134 removed outlier: 3.693A pdb=" N VAL m 133 " --> pdb=" O GLY m 129 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU m 134 " --> pdb=" O MET m 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 4 through 32 removed outlier: 4.665A pdb=" N GLN o 12 " --> pdb=" O ALA o 8 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA o 15 " --> pdb=" O PHE o 11 " (cutoff:3.500A) Processing helix chain 'o' and resid 44 through 55 Processing helix chain 'o' and resid 101 through 134 removed outlier: 3.715A pdb=" N VAL o 133 " --> pdb=" O GLY o 129 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LEU o 134 " --> pdb=" O MET o 130 " (cutoff:3.500A) Processing helix chain 'p' and resid 4 through 30 removed outlier: 4.033A pdb=" N ASP p 8 " --> pdb=" O LEU p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 36 through 40 removed outlier: 3.867A pdb=" N GLN p 40 " --> pdb=" O PRO p 37 " (cutoff:3.500A) Processing helix chain 'p' and resid 97 through 131 Processing helix chain 'i' and resid 4 through 30 removed outlier: 4.178A pdb=" N ASP i 8 " --> pdb=" O LEU i 4 " (cutoff:3.500A) Processing helix chain 'i' and resid 97 through 130 Processing helix chain 'k' and resid 3 through 32 removed outlier: 3.994A pdb=" N ALA k 8 " --> pdb=" O ARG k 4 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LEU k 9 " --> pdb=" O LEU k 5 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N PHE k 11 " --> pdb=" O ALA k 7 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N GLN k 12 " --> pdb=" O ALA k 8 " (cutoff:3.500A) Processing helix chain 'k' and resid 44 through 53 Processing helix chain 'k' and resid 102 through 134 removed outlier: 3.612A pdb=" N LEU k 134 " --> pdb=" O MET k 130 " (cutoff:3.500A) Processing helix chain 'n' and resid 4 through 32 removed outlier: 4.340A pdb=" N GLN n 12 " --> pdb=" O ALA n 8 " (cutoff:3.500A) Processing helix chain 'n' and resid 44 through 55 removed outlier: 3.612A pdb=" N VAL n 54 " --> pdb=" O LYS n 50 " (cutoff:3.500A) Processing helix chain 'n' and resid 101 through 134 removed outlier: 3.751A pdb=" N LEU n 134 " --> pdb=" O MET n 130 " (cutoff:3.500A) Processing helix chain 'V' and resid 3 through 28 removed outlier: 4.091A pdb=" N THR V 10 " --> pdb=" O TRP V 6 " (cutoff:3.500A) Processing helix chain 'V' and resid 225 through 260 removed outlier: 4.083A pdb=" N VAL V 231 " --> pdb=" O ALA V 227 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LEU V 260 " --> pdb=" O LYS V 256 " (cutoff:3.500A) Processing helix chain 'W' and resid 3 through 28 removed outlier: 4.022A pdb=" N THR W 10 " --> pdb=" O TRP W 6 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASN W 28 " --> pdb=" O ASN W 24 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 184 Processing helix chain 'W' and resid 225 through 260 removed outlier: 3.652A pdb=" N VAL W 231 " --> pdb=" O ALA W 227 " (cutoff:3.500A) Processing helix chain 'X' and resid 3 through 28 removed outlier: 3.892A pdb=" N THR X 10 " --> pdb=" O TRP X 6 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASN X 28 " --> pdb=" O ASN X 24 " (cutoff:3.500A) Processing helix chain 'X' and resid 180 through 184 Processing helix chain 'X' and resid 225 through 259 removed outlier: 3.810A pdb=" N GLU X 229 " --> pdb=" O ASN X 225 " (cutoff:3.500A) Processing helix chain 'q' and resid 34 through 61 Processing helix chain 'q' and resid 70 through 101 Processing helix chain 'r' and resid 36 through 61 Processing helix chain 'r' and resid 69 through 101 Processing helix chain 's' and resid 34 through 61 Processing helix chain 's' and resid 67 through 101 Processing helix chain 't' and resid 34 through 61 Processing helix chain 't' and resid 70 through 101 Processing helix chain 'u' and resid 34 through 61 removed outlier: 3.819A pdb=" N LEU u 61 " --> pdb=" O GLU u 57 " (cutoff:3.500A) Processing helix chain 'u' and resid 67 through 101 Processing helix chain 'v' and resid 67 through 102 Processing helix chain 'DA' and resid 3 through 26 Processing helix chain 'DA' and resid 174 through 178 Processing helix chain 'DA' and resid 367 through 402 removed outlier: 3.562A pdb=" N VALDA 373 " --> pdb=" O SERDA 369 " (cutoff:3.500A) Processing helix chain 'DB' and resid 3 through 26 Processing helix chain 'DB' and resid 367 through 402 removed outlier: 3.632A pdb=" N VALDB 373 " --> pdb=" O SERDB 369 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILEDB 389 " --> pdb=" O ASNDB 385 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N LEUDB 399 " --> pdb=" O ILEDB 395 " (cutoff:3.500A) Processing helix chain 'DC' and resid 3 through 26 Processing helix chain 'DC' and resid 367 through 402 removed outlier: 3.590A pdb=" N VALDC 373 " --> pdb=" O SERDC 369 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THRDC 388 " --> pdb=" O SERDC 384 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILEDC 389 " --> pdb=" O ASNDC 385 " (cutoff:3.500A) Processing helix chain 'DD' and resid 3 through 26 Processing helix chain 'DD' and resid 367 through 402 removed outlier: 3.701A pdb=" N ILEDD 389 " --> pdb=" O ASNDD 385 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LEUDD 399 " --> pdb=" O ILEDD 395 " (cutoff:3.500A) Processing helix chain 'DE' and resid 3 through 26 removed outlier: 3.530A pdb=" N SERDE 8 " --> pdb=" O SERDE 4 " (cutoff:3.500A) Processing helix chain 'DE' and resid 367 through 402 removed outlier: 3.604A pdb=" N THRDE 388 " --> pdb=" O SERDE 384 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILEDE 389 " --> pdb=" O ASNDE 385 " (cutoff:3.500A) Processing helix chain 'DF' and resid 3 through 26 Processing helix chain 'DF' and resid 367 through 402 removed outlier: 3.702A pdb=" N VALDF 373 " --> pdb=" O SERDF 369 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASNDF 374 " --> pdb=" O LYSDF 370 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEUDF 399 " --> pdb=" O ILEDF 395 " (cutoff:3.500A) Processing helix chain 'DG' and resid 5 through 26 Processing helix chain 'DG' and resid 174 through 178 removed outlier: 4.268A pdb=" N TYRDG 178 " --> pdb=" O ALADG 175 " (cutoff:3.500A) Processing helix chain 'DG' and resid 367 through 402 removed outlier: 3.568A pdb=" N VALDG 373 " --> pdb=" O SERDG 369 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VALDG 377 " --> pdb=" O VALDG 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N THRDG 398 " --> pdb=" O GLNDG 394 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEUDG 399 " --> pdb=" O ILEDG 395 " (cutoff:3.500A) Processing helix chain 'DH' and resid 3 through 26 Processing helix chain 'DH' and resid 367 through 402 removed outlier: 3.894A pdb=" N VALDH 373 " --> pdb=" O SERDH 369 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEUDH 396 " --> pdb=" O GLNDH 392 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N THRDH 398 " --> pdb=" O GLNDH 394 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEUDH 399 " --> pdb=" O ILEDH 395 " (cutoff:3.500A) Processing helix chain 'DI' and resid 3 through 26 Processing helix chain 'DI' and resid 367 through 402 removed outlier: 3.549A pdb=" N VALDI 373 " --> pdb=" O SERDI 369 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N THRDI 388 " --> pdb=" O SERDI 384 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEUDI 396 " --> pdb=" O GLNDI 392 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LEUDI 399 " --> pdb=" O ILEDI 395 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 3 through 26 removed outlier: 3.575A pdb=" N ALADJ 13 " --> pdb=" O GLYDJ 9 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 367 through 402 removed outlier: 3.775A pdb=" N VALDJ 373 " --> pdb=" O SERDJ 369 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALADJ 386 " --> pdb=" O TYRDJ 382 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLNDJ 387 " --> pdb=" O GLNDJ 383 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N THRDJ 388 " --> pdb=" O SERDJ 384 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LEUDJ 399 " --> pdb=" O ILEDJ 395 " (cutoff:3.500A) Processing helix chain 'DK' and resid 3 through 26 removed outlier: 3.537A pdb=" N GLYDK 9 " --> pdb=" O GLNDK 5 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEUDK 10 " --> pdb=" O ALADK 6 " (cutoff:3.500A) Processing helix chain 'DK' and resid 174 through 178 removed outlier: 3.967A pdb=" N SERDK 177 " --> pdb=" O ASPDK 174 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N TYRDK 178 " --> pdb=" O ALADK 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'DK' and resid 174 through 178' Processing helix chain 'DK' and resid 367 through 401 removed outlier: 3.818A pdb=" N ALADK 386 " --> pdb=" O TYRDK 382 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THRDK 388 " --> pdb=" O SERDK 384 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEUDK 399 " --> pdb=" O ILEDK 395 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 37 through 43 removed outlier: 6.323A pdb=" N GLU A 42 " --> pdb=" O PRO A 74 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 46 through 50 removed outlier: 6.320A pdb=" N LEU A 66 " --> pdb=" O ILE A 49 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 95 through 98 Processing sheet with id=AA4, first strand: chain 'A' and resid 112 through 115 removed outlier: 4.216A pdb=" N GLN A 135 " --> pdb=" O MET A 106 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N PHE A 134 " --> pdb=" O THR A 130 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL A 136 " --> pdb=" O LEU A 128 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N LEU A 128 " --> pdb=" O VAL A 136 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 146 through 151 removed outlier: 4.144A pdb=" N SER A 148 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N VAL A 157 " --> pdb=" O VAL A 170 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL A 168 " --> pdb=" O VAL A 159 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 175 through 177 Processing sheet with id=AA7, first strand: chain 'A' and resid 185 through 187 removed outlier: 3.974A pdb=" N LEU A 191 " --> pdb=" O ILE A 187 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 37 through 43 removed outlier: 5.849A pdb=" N ARG B 38 " --> pdb=" O THR B 77 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N THR B 77 " --> pdb=" O ARG B 38 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N VAL B 40 " --> pdb=" O VAL B 75 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 46 through 50 removed outlier: 6.293A pdb=" N LEU B 66 " --> pdb=" O ILE B 49 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 86 through 88 Processing sheet with id=AB2, first strand: chain 'B' and resid 95 through 98 Processing sheet with id=AB3, first strand: chain 'B' and resid 112 through 115 removed outlier: 4.315A pdb=" N GLN B 135 " --> pdb=" O MET B 106 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE B 134 " --> pdb=" O THR B 130 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N LEU B 128 " --> pdb=" O VAL B 136 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.993A pdb=" N SER B 148 " --> pdb=" O THR B 160 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N VAL B 157 " --> pdb=" O VAL B 170 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL B 159 " --> pdb=" O VAL B 168 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL B 168 " --> pdb=" O VAL B 159 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 175 through 177 Processing sheet with id=AB6, first strand: chain 'B' and resid 185 through 187 removed outlier: 3.989A pdb=" N GLU B 185 " --> pdb=" O ILE B 193 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE B 193 " --> pdb=" O GLU B 185 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU B 191 " --> pdb=" O ILE B 187 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 37 through 43 removed outlier: 3.704A pdb=" N ALA C 76 " --> pdb=" O VAL C 40 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N GLU C 42 " --> pdb=" O PRO C 74 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 46 through 50 removed outlier: 6.372A pdb=" N LEU C 66 " --> pdb=" O ILE C 49 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 86 through 88 Processing sheet with id=AC1, first strand: chain 'C' and resid 95 through 98 Processing sheet with id=AC2, first strand: chain 'C' and resid 112 through 115 removed outlier: 4.158A pdb=" N GLN C 135 " --> pdb=" O MET C 106 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 120 through 122 Processing sheet with id=AC4, first strand: chain 'C' and resid 148 through 151 removed outlier: 7.260A pdb=" N VAL C 157 " --> pdb=" O VAL C 170 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL C 168 " --> pdb=" O VAL C 159 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 175 through 177 Processing sheet with id=AC6, first strand: chain 'C' and resid 184 through 187 removed outlier: 3.797A pdb=" N LEU C 191 " --> pdb=" O ILE C 187 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 37 through 43 removed outlier: 5.522A pdb=" N ARG D 38 " --> pdb=" O THR D 77 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N THR D 77 " --> pdb=" O ARG D 38 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N VAL D 40 " --> pdb=" O VAL D 75 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 46 through 50 removed outlier: 6.586A pdb=" N LEU D 66 " --> pdb=" O ILE D 49 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'D' and resid 95 through 98 Processing sheet with id=AD1, first strand: chain 'D' and resid 112 through 115 removed outlier: 4.357A pdb=" N GLN D 135 " --> pdb=" O MET D 106 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 120 through 122 Processing sheet with id=AD3, first strand: chain 'D' and resid 148 through 151 removed outlier: 3.693A pdb=" N SER D 148 " --> pdb=" O THR D 160 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL D 157 " --> pdb=" O VAL D 170 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 175 through 177 Processing sheet with id=AD5, first strand: chain 'D' and resid 185 through 187 removed outlier: 3.781A pdb=" N LEU D 191 " --> pdb=" O ILE D 187 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 37 through 43 removed outlier: 6.284A pdb=" N GLU E 42 " --> pdb=" O PRO E 74 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'E' and resid 46 through 50 removed outlier: 6.416A pdb=" N LEU E 66 " --> pdb=" O ILE E 49 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 86 through 88 Processing sheet with id=AD9, first strand: chain 'E' and resid 95 through 98 Processing sheet with id=AE1, first strand: chain 'E' and resid 103 through 106 Processing sheet with id=AE2, first strand: chain 'E' and resid 120 through 122 Processing sheet with id=AE3, first strand: chain 'E' and resid 148 through 151 removed outlier: 3.587A pdb=" N SER E 148 " --> pdb=" O THR E 160 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N VAL E 157 " --> pdb=" O VAL E 170 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 175 through 177 Processing sheet with id=AE5, first strand: chain 'E' and resid 185 through 187 removed outlier: 3.845A pdb=" N GLU E 185 " --> pdb=" O ILE E 193 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LEU E 191 " --> pdb=" O ILE E 187 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'F' and resid 37 through 43 removed outlier: 5.479A pdb=" N ARG F 38 " --> pdb=" O THR F 77 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N THR F 77 " --> pdb=" O ARG F 38 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N VAL F 40 " --> pdb=" O VAL F 75 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'F' and resid 46 through 50 removed outlier: 6.355A pdb=" N LEU F 66 " --> pdb=" O ILE F 49 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'F' and resid 86 through 88 removed outlier: 3.659A pdb=" N VAL F 219 " --> pdb=" O SER F 87 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'F' and resid 95 through 98 Processing sheet with id=AF1, first strand: chain 'F' and resid 135 through 136 removed outlier: 4.329A pdb=" N GLN F 135 " --> pdb=" O MET F 106 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU F 191 " --> pdb=" O ILE F 187 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU F 185 " --> pdb=" O ILE F 193 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'F' and resid 120 through 122 Processing sheet with id=AF3, first strand: chain 'F' and resid 148 through 151 removed outlier: 3.582A pdb=" N SER F 148 " --> pdb=" O THR F 160 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N VAL F 157 " --> pdb=" O VAL F 170 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'F' and resid 175 through 177 removed outlier: 4.100A pdb=" N THR F 177 " --> pdb=" O ASN F 202 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASN F 202 " --> pdb=" O THR F 177 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'G' and resid 37 through 43 removed outlier: 5.434A pdb=" N ARG G 38 " --> pdb=" O THR G 77 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N THR G 77 " --> pdb=" O ARG G 38 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N VAL G 40 " --> pdb=" O VAL G 75 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'G' and resid 46 through 50 removed outlier: 6.443A pdb=" N LEU G 66 " --> pdb=" O ILE G 49 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'G' and resid 86 through 88 removed outlier: 3.533A pdb=" N VAL G 219 " --> pdb=" O SER G 87 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'G' and resid 95 through 98 Processing sheet with id=AF9, first strand: chain 'G' and resid 103 through 106 Processing sheet with id=AG1, first strand: chain 'G' and resid 121 through 122 Processing sheet with id=AG2, first strand: chain 'G' and resid 148 through 151 removed outlier: 3.992A pdb=" N SER G 148 " --> pdb=" O THR G 160 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N VAL G 157 " --> pdb=" O VAL G 170 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'G' and resid 175 through 177 Processing sheet with id=AG4, first strand: chain 'G' and resid 185 through 187 removed outlier: 3.501A pdb=" N GLU G 185 " --> pdb=" O ILE G 193 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU G 191 " --> pdb=" O ILE G 187 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'H' and resid 37 through 43 removed outlier: 6.096A pdb=" N ARG H 38 " --> pdb=" O THR H 77 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N THR H 77 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N VAL H 40 " --> pdb=" O VAL H 75 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'H' and resid 46 through 50 removed outlier: 6.416A pdb=" N LEU H 66 " --> pdb=" O ILE H 49 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 55 through 57 Processing sheet with id=AG8, first strand: chain 'H' and resid 86 through 88 Processing sheet with id=AG9, first strand: chain 'H' and resid 95 through 98 Processing sheet with id=AH1, first strand: chain 'H' and resid 135 through 136 removed outlier: 4.242A pdb=" N GLN H 135 " --> pdb=" O MET H 106 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'H' and resid 120 through 122 Processing sheet with id=AH3, first strand: chain 'H' and resid 148 through 151 removed outlier: 4.092A pdb=" N SER H 148 " --> pdb=" O THR H 160 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N VAL H 157 " --> pdb=" O VAL H 170 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'H' and resid 175 through 177 Processing sheet with id=AH5, first strand: chain 'I' and resid 37 through 43 removed outlier: 6.184A pdb=" N GLU I 42 " --> pdb=" O PRO I 74 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'I' and resid 46 through 50 removed outlier: 6.338A pdb=" N LEU I 66 " --> pdb=" O ILE I 49 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'I' and resid 86 through 88 Processing sheet with id=AH8, first strand: chain 'I' and resid 95 through 98 Processing sheet with id=AH9, first strand: chain 'I' and resid 103 through 106 Processing sheet with id=AI1, first strand: chain 'I' and resid 120 through 122 Processing sheet with id=AI2, first strand: chain 'I' and resid 146 through 151 removed outlier: 7.217A pdb=" N VAL I 157 " --> pdb=" O VAL I 170 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'I' and resid 175 through 177 Processing sheet with id=AI4, first strand: chain 'I' and resid 185 through 187 removed outlier: 3.733A pdb=" N LEU I 191 " --> pdb=" O ILE I 187 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'J' and resid 37 through 43 removed outlier: 6.273A pdb=" N ARG J 38 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N THR J 77 " --> pdb=" O ARG J 38 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL J 40 " --> pdb=" O VAL J 75 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'J' and resid 46 through 48 Processing sheet with id=AI7, first strand: chain 'J' and resid 86 through 88 Processing sheet with id=AI8, first strand: chain 'J' and resid 95 through 98 Processing sheet with id=AI9, first strand: chain 'J' and resid 112 through 115 removed outlier: 4.195A pdb=" N GLN J 135 " --> pdb=" O MET J 106 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'J' and resid 120 through 122 Processing sheet with id=AJ2, first strand: chain 'J' and resid 148 through 151 removed outlier: 3.801A pdb=" N SER J 148 " --> pdb=" O THR J 160 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N VAL J 157 " --> pdb=" O VAL J 170 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'J' and resid 175 through 177 Processing sheet with id=AJ4, first strand: chain 'J' and resid 185 through 187 removed outlier: 3.885A pdb=" N LEU J 191 " --> pdb=" O ILE J 187 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'K' and resid 37 through 43 removed outlier: 6.021A pdb=" N ARG K 38 " --> pdb=" O THR K 77 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N THR K 77 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N VAL K 40 " --> pdb=" O VAL K 75 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'K' and resid 46 through 48 Processing sheet with id=AJ7, first strand: chain 'K' and resid 86 through 88 Processing sheet with id=AJ8, first strand: chain 'K' and resid 95 through 98 Processing sheet with id=AJ9, first strand: chain 'K' and resid 135 through 136 removed outlier: 4.332A pdb=" N GLN K 135 " --> pdb=" O MET K 106 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'K' and resid 120 through 122 Processing sheet with id=AK2, first strand: chain 'K' and resid 148 through 151 removed outlier: 3.746A pdb=" N SER K 148 " --> pdb=" O THR K 160 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N VAL K 157 " --> pdb=" O VAL K 170 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'K' and resid 175 through 177 removed outlier: 3.736A pdb=" N THR K 177 " --> pdb=" O ASN K 202 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASN K 202 " --> pdb=" O THR K 177 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'L' and resid 37 through 43 removed outlier: 6.622A pdb=" N ARG L 38 " --> pdb=" O THR L 77 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR L 77 " --> pdb=" O ARG L 38 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N VAL L 40 " --> pdb=" O VAL L 75 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'L' and resid 46 through 50 removed outlier: 6.396A pdb=" N LEU L 66 " --> pdb=" O ILE L 49 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'L' and resid 86 through 88 Processing sheet with id=AK7, first strand: chain 'L' and resid 95 through 98 Processing sheet with id=AK8, first strand: chain 'L' and resid 112 through 115 removed outlier: 4.228A pdb=" N GLN L 135 " --> pdb=" O MET L 106 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'L' and resid 120 through 122 Processing sheet with id=AL1, first strand: chain 'L' and resid 148 through 151 removed outlier: 3.714A pdb=" N SER L 148 " --> pdb=" O THR L 160 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N VAL L 157 " --> pdb=" O VAL L 170 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'L' and resid 175 through 177 Processing sheet with id=AL3, first strand: chain 'L' and resid 185 through 187 removed outlier: 3.924A pdb=" N LEU L 191 " --> pdb=" O ILE L 187 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'M' and resid 37 through 43 removed outlier: 6.136A pdb=" N ARG M 38 " --> pdb=" O THR M 77 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N THR M 77 " --> pdb=" O ARG M 38 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N VAL M 40 " --> pdb=" O VAL M 75 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'M' and resid 46 through 48 Processing sheet with id=AL6, first strand: chain 'M' and resid 55 through 57 removed outlier: 3.666A pdb=" N THR M 60 " --> pdb=" O SER M 57 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'M' and resid 86 through 88 Processing sheet with id=AL8, first strand: chain 'M' and resid 95 through 98 Processing sheet with id=AL9, first strand: chain 'M' and resid 112 through 115 removed outlier: 4.233A pdb=" N GLN M 135 " --> pdb=" O MET M 106 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'M' and resid 120 through 122 Processing sheet with id=AM2, first strand: chain 'M' and resid 148 through 151 removed outlier: 4.077A pdb=" N SER M 148 " --> pdb=" O THR M 160 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N VAL M 157 " --> pdb=" O VAL M 170 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'M' and resid 175 through 177 Processing sheet with id=AM4, first strand: chain 'M' and resid 185 through 187 removed outlier: 3.863A pdb=" N LEU M 191 " --> pdb=" O ILE M 187 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'N' and resid 37 through 43 removed outlier: 3.612A pdb=" N ALA N 76 " --> pdb=" O VAL N 40 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLU N 42 " --> pdb=" O PRO N 74 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'N' and resid 47 through 49 removed outlier: 4.830A pdb=" N LEU N 66 " --> pdb=" O ILE N 49 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'N' and resid 86 through 88 Processing sheet with id=AM8, first strand: chain 'N' and resid 95 through 98 Processing sheet with id=AM9, first strand: chain 'N' and resid 112 through 115 removed outlier: 4.143A pdb=" N GLN N 135 " --> pdb=" O MET N 106 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'N' and resid 120 through 122 Processing sheet with id=AN2, first strand: chain 'N' and resid 148 through 151 removed outlier: 3.820A pdb=" N SER N 148 " --> pdb=" O THR N 160 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N VAL N 157 " --> pdb=" O VAL N 170 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'N' and resid 175 through 177 removed outlier: 3.537A pdb=" N LEU N 175 " --> pdb=" O SER N 204 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER N 204 " --> pdb=" O LEU N 175 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N THR N 177 " --> pdb=" O ASN N 202 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASN N 202 " --> pdb=" O THR N 177 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN3 Processing sheet with id=AN4, first strand: chain 'N' and resid 185 through 187 removed outlier: 3.761A pdb=" N LEU N 191 " --> pdb=" O ILE N 187 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'O' and resid 37 through 43 removed outlier: 3.505A pdb=" N ALA O 76 " --> pdb=" O VAL O 40 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N GLU O 42 " --> pdb=" O PRO O 74 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'O' and resid 47 through 49 removed outlier: 4.504A pdb=" N LEU O 66 " --> pdb=" O ILE O 49 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'O' and resid 86 through 88 Processing sheet with id=AN8, first strand: chain 'O' and resid 95 through 98 Processing sheet with id=AN9, first strand: chain 'O' and resid 112 through 115 removed outlier: 4.049A pdb=" N GLN O 135 " --> pdb=" O MET O 106 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'O' and resid 120 through 122 Processing sheet with id=AO2, first strand: chain 'O' and resid 148 through 151 removed outlier: 3.660A pdb=" N SER O 148 " --> pdb=" O THR O 160 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N VAL O 157 " --> pdb=" O VAL O 170 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'O' and resid 175 through 177 Processing sheet with id=AO4, first strand: chain 'O' and resid 185 through 187 removed outlier: 3.711A pdb=" N LEU O 191 " --> pdb=" O ILE O 187 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'P' and resid 37 through 43 removed outlier: 6.475A pdb=" N ARG P 38 " --> pdb=" O THR P 77 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N THR P 77 " --> pdb=" O ARG P 38 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N VAL P 40 " --> pdb=" O VAL P 75 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'P' and resid 47 through 49 removed outlier: 3.710A pdb=" N LEU P 66 " --> pdb=" O ILE P 49 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'P' and resid 86 through 88 Processing sheet with id=AO8, first strand: chain 'P' and resid 95 through 98 Processing sheet with id=AO9, first strand: chain 'P' and resid 112 through 115 removed outlier: 4.181A pdb=" N GLN P 135 " --> pdb=" O MET P 106 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'P' and resid 120 through 122 Processing sheet with id=AP2, first strand: chain 'P' and resid 149 through 151 removed outlier: 3.887A pdb=" N GLY P 171 " --> pdb=" O VAL P 157 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N VAL P 159 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N GLN P 169 " --> pdb=" O VAL P 159 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'P' and resid 175 through 177 Processing sheet with id=AP4, first strand: chain 'P' and resid 185 through 187 removed outlier: 3.884A pdb=" N LEU P 191 " --> pdb=" O ILE P 187 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'Q' and resid 37 through 43 removed outlier: 3.688A pdb=" N ALA Q 76 " --> pdb=" O VAL Q 40 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N GLU Q 42 " --> pdb=" O PRO Q 74 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'Q' and resid 47 through 49 Processing sheet with id=AP7, first strand: chain 'Q' and resid 86 through 88 Processing sheet with id=AP8, first strand: chain 'Q' and resid 95 through 98 Processing sheet with id=AP9, first strand: chain 'Q' and resid 112 through 115 removed outlier: 3.952A pdb=" N GLN Q 135 " --> pdb=" O MET Q 106 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'Q' and resid 120 through 122 Processing sheet with id=AQ2, first strand: chain 'Q' and resid 148 through 151 removed outlier: 3.757A pdb=" N SER Q 148 " --> pdb=" O THR Q 160 " (cutoff:3.500A) removed outlier: 7.493A pdb=" N VAL Q 157 " --> pdb=" O VAL Q 170 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'Q' and resid 175 through 177 Processing sheet with id=AQ4, first strand: chain 'Q' and resid 185 through 187 removed outlier: 3.737A pdb=" N LEU Q 191 " --> pdb=" O ILE Q 187 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'R' and resid 37 through 43 removed outlier: 3.667A pdb=" N ALA R 76 " --> pdb=" O VAL R 40 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N GLU R 42 " --> pdb=" O PRO R 74 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'R' and resid 47 through 48 Processing sheet with id=AQ7, first strand: chain 'R' and resid 86 through 88 Processing sheet with id=AQ8, first strand: chain 'R' and resid 95 through 98 Processing sheet with id=AQ9, first strand: chain 'R' and resid 112 through 115 removed outlier: 3.974A pdb=" N GLN R 135 " --> pdb=" O MET R 106 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'R' and resid 120 through 122 Processing sheet with id=AR2, first strand: chain 'R' and resid 148 through 151 removed outlier: 3.540A pdb=" N SER R 148 " --> pdb=" O THR R 160 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N VAL R 157 " --> pdb=" O VAL R 170 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'R' and resid 175 through 177 Processing sheet with id=AR4, first strand: chain 'R' and resid 185 through 187 removed outlier: 3.974A pdb=" N LEU R 191 " --> pdb=" O ILE R 187 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'S' and resid 37 through 43 removed outlier: 6.284A pdb=" N GLU S 42 " --> pdb=" O PRO S 74 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'S' and resid 47 through 49 removed outlier: 3.864A pdb=" N LEU S 66 " --> pdb=" O ILE S 49 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'S' and resid 86 through 88 Processing sheet with id=AR8, first strand: chain 'S' and resid 95 through 98 Processing sheet with id=AR9, first strand: chain 'S' and resid 112 through 115 removed outlier: 4.097A pdb=" N GLN S 135 " --> pdb=" O MET S 106 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'S' and resid 120 through 122 Processing sheet with id=AS2, first strand: chain 'S' and resid 149 through 151 removed outlier: 4.061A pdb=" N GLY S 171 " --> pdb=" O VAL S 157 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N VAL S 159 " --> pdb=" O GLN S 169 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N GLN S 169 " --> pdb=" O VAL S 159 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'S' and resid 175 through 177 Processing sheet with id=AS4, first strand: chain 'S' and resid 185 through 187 removed outlier: 3.609A pdb=" N LEU S 191 " --> pdb=" O ILE S 187 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'T' and resid 37 through 43 removed outlier: 3.525A pdb=" N ALA T 76 " --> pdb=" O VAL T 40 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLU T 42 " --> pdb=" O PRO T 74 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'T' and resid 47 through 50 removed outlier: 3.836A pdb=" N ILE T 49 " --> pdb=" O LEU T 66 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N LEU T 66 " --> pdb=" O ILE T 49 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'T' and resid 86 through 88 Processing sheet with id=AS8, first strand: chain 'T' and resid 95 through 98 Processing sheet with id=AS9, first strand: chain 'T' and resid 112 through 115 removed outlier: 4.232A pdb=" N GLN T 135 " --> pdb=" O MET T 106 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'T' and resid 120 through 122 Processing sheet with id=AT2, first strand: chain 'T' and resid 149 through 151 removed outlier: 6.317A pdb=" N VAL T 157 " --> pdb=" O VAL T 170 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'T' and resid 175 through 177 Processing sheet with id=AT4, first strand: chain 'U' and resid 37 through 43 removed outlier: 6.176A pdb=" N GLU U 42 " --> pdb=" O PRO U 74 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'U' and resid 47 through 50 removed outlier: 6.921A pdb=" N LEU U 66 " --> pdb=" O ILE U 49 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'U' and resid 86 through 88 Processing sheet with id=AT7, first strand: chain 'U' and resid 95 through 98 Processing sheet with id=AT8, first strand: chain 'U' and resid 103 through 106 Processing sheet with id=AT9, first strand: chain 'U' and resid 120 through 122 Processing sheet with id=AU1, first strand: chain 'U' and resid 149 through 151 removed outlier: 6.920A pdb=" N VAL U 157 " --> pdb=" O VAL U 170 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'U' and resid 175 through 177 Processing sheet with id=AU3, first strand: chain 'U' and resid 185 through 187 removed outlier: 3.627A pdb=" N LEU U 191 " --> pdb=" O ILE U 187 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'a' and resid 40 through 45 Processing sheet with id=AU5, first strand: chain 'a' and resid 71 through 73 Processing sheet with id=AU6, first strand: chain 'a' and resid 80 through 81 removed outlier: 3.620A pdb=" N MET a 202 " --> pdb=" O ALA a 81 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'a' and resid 97 through 100 Processing sheet with id=AU8, first strand: chain 'a' and resid 106 through 107 Processing sheet with id=AU9, first strand: chain 'a' and resid 134 through 137 removed outlier: 6.653A pdb=" N ILE a 143 " --> pdb=" O VAL a 158 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'a' and resid 171 through 173 Processing sheet with id=AV2, first strand: chain 'b' and resid 37 through 38 removed outlier: 3.574A pdb=" N LEU b 38 " --> pdb=" O GLY b 63 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLY b 63 " --> pdb=" O LEU b 38 " (cutoff:3.500A) No H-bonds generated for sheet with id=AV2 Processing sheet with id=AV3, first strand: chain 'b' and resid 42 through 45 Processing sheet with id=AV4, first strand: chain 'b' and resid 71 through 73 Processing sheet with id=AV5, first strand: chain 'b' and resid 80 through 81 removed outlier: 3.634A pdb=" N MET b 202 " --> pdb=" O ALA b 81 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'b' and resid 97 through 100 Processing sheet with id=AV7, first strand: chain 'b' and resid 106 through 107 Processing sheet with id=AV8, first strand: chain 'b' and resid 136 through 137 removed outlier: 6.481A pdb=" N ILE b 143 " --> pdb=" O VAL b 158 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'b' and resid 171 through 172 Processing sheet with id=AW1, first strand: chain 'c' and resid 40 through 45 Processing sheet with id=AW2, first strand: chain 'c' and resid 71 through 73 Processing sheet with id=AW3, first strand: chain 'c' and resid 80 through 81 removed outlier: 3.604A pdb=" N MET c 202 " --> pdb=" O ALA c 81 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'c' and resid 97 through 100 Processing sheet with id=AW5, first strand: chain 'c' and resid 106 through 107 Processing sheet with id=AW6, first strand: chain 'c' and resid 134 through 137 removed outlier: 3.561A pdb=" N GLY c 159 " --> pdb=" O ILE c 143 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ALA c 145 " --> pdb=" O PRO c 157 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'c' and resid 171 through 172 Processing sheet with id=AW8, first strand: chain 'd' and resid 42 through 45 Processing sheet with id=AW9, first strand: chain 'd' and resid 71 through 73 Processing sheet with id=AX1, first strand: chain 'd' and resid 80 through 81 Processing sheet with id=AX2, first strand: chain 'd' and resid 97 through 100 Processing sheet with id=AX3, first strand: chain 'd' and resid 106 through 107 Processing sheet with id=AX4, first strand: chain 'd' and resid 134 through 137 removed outlier: 3.688A pdb=" N GLY d 159 " --> pdb=" O ILE d 143 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ALA d 145 " --> pdb=" O PRO d 157 " (cutoff:3.500A) Processing sheet with id=AX5, first strand: chain 'd' and resid 171 through 173 Processing sheet with id=AX6, first strand: chain 'e' and resid 34 through 35 removed outlier: 7.831A pdb=" N PHE e 34 " --> pdb=" O ASN e 210 " (cutoff:3.500A) No H-bonds generated for sheet with id=AX6 Processing sheet with id=AX7, first strand: chain 'e' and resid 40 through 45 Processing sheet with id=AX8, first strand: chain 'e' and resid 71 through 73 Processing sheet with id=AX9, first strand: chain 'e' and resid 80 through 81 Processing sheet with id=AY1, first strand: chain 'e' and resid 97 through 100 Processing sheet with id=AY2, first strand: chain 'e' and resid 106 through 107 Processing sheet with id=AY3, first strand: chain 'e' and resid 134 through 137 removed outlier: 6.690A pdb=" N ILE e 143 " --> pdb=" O VAL e 158 " (cutoff:3.500A) Processing sheet with id=AY4, first strand: chain 'e' and resid 171 through 173 Processing sheet with id=AY5, first strand: chain '5' and resid 316 through 317 Processing sheet with id=AY6, first strand: chain '7' and resid 316 through 317 Processing sheet with id=AY7, first strand: chain '9' and resid 316 through 317 Processing sheet with id=AY8, first strand: chain 'f' and resid 45 through 52 removed outlier: 6.255A pdb=" N GLN f 46 " --> pdb=" O VAL f 67 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N VAL f 67 " --> pdb=" O GLN f 46 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N VAL f 48 " --> pdb=" O ALA f 65 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLY f 61 " --> pdb=" O ASP f 52 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'f' and resid 75 through 78 Processing sheet with id=AZ1, first strand: chain 'g' and resid 45 through 51 removed outlier: 4.237A pdb=" N VAL g 48 " --> pdb=" O SER g 66 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N SER g 66 " --> pdb=" O VAL g 48 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N GLN g 50 " --> pdb=" O VAL g 64 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N VAL g 64 " --> pdb=" O GLN g 50 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'g' and resid 75 through 78 Processing sheet with id=AZ3, first strand: chain 'h' and resid 45 through 51 removed outlier: 6.314A pdb=" N GLN h 46 " --> pdb=" O VAL h 67 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N VAL h 67 " --> pdb=" O GLN h 46 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N VAL h 48 " --> pdb=" O ALA h 65 " (cutoff:3.500A) Processing sheet with id=AZ4, first strand: chain 'h' and resid 77 through 78 Processing sheet with id=AZ5, first strand: chain 'j' and resid 45 through 51 removed outlier: 4.042A pdb=" N SER j 66 " --> pdb=" O VAL j 48 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLN j 50 " --> pdb=" O VAL j 64 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N VAL j 64 " --> pdb=" O GLN j 50 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'j' and resid 76 through 78 Processing sheet with id=AZ7, first strand: chain 'l' and resid 41 through 42 Processing sheet with id=AZ8, first strand: chain 'p' and resid 45 through 51 removed outlier: 6.348A pdb=" N GLN p 46 " --> pdb=" O VAL p 67 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N VAL p 67 " --> pdb=" O GLN p 46 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N VAL p 48 " --> pdb=" O ALA p 65 " (cutoff:3.500A) Processing sheet with id=AZ9, first strand: chain 'p' and resid 75 through 78 Processing sheet with id=BA1, first strand: chain 'i' and resid 45 through 51 removed outlier: 6.230A pdb=" N GLN i 46 " --> pdb=" O VAL i 67 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL i 67 " --> pdb=" O GLN i 46 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL i 48 " --> pdb=" O ALA i 65 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain 'i' and resid 76 through 78 Processing sheet with id=BA3, first strand: chain 'n' and resid 41 through 42 Processing sheet with id=BA4, first strand: chain 'V' and resid 37 through 43 removed outlier: 5.488A pdb=" N ARG V 38 " --> pdb=" O THR V 77 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N THR V 77 " --> pdb=" O ARG V 38 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N VAL V 40 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id=BA5, first strand: chain 'V' and resid 47 through 50 removed outlier: 6.629A pdb=" N LEU V 66 " --> pdb=" O ILE V 49 " (cutoff:3.500A) Processing sheet with id=BA6, first strand: chain 'V' and resid 86 through 88 Processing sheet with id=BA7, first strand: chain 'V' and resid 95 through 98 Processing sheet with id=BA8, first strand: chain 'V' and resid 112 through 115 removed outlier: 4.413A pdb=" N GLN V 135 " --> pdb=" O MET V 106 " (cutoff:3.500A) Processing sheet with id=BA9, first strand: chain 'V' and resid 120 through 122 Processing sheet with id=BB1, first strand: chain 'V' and resid 148 through 151 removed outlier: 4.339A pdb=" N SER V 148 " --> pdb=" O THR V 160 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N THR V 160 " --> pdb=" O SER V 148 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N VAL V 157 " --> pdb=" O VAL V 170 " (cutoff:3.500A) Processing sheet with id=BB2, first strand: chain 'V' and resid 175 through 177 Processing sheet with id=BB3, first strand: chain 'V' and resid 184 through 187 Processing sheet with id=BB4, first strand: chain 'W' and resid 37 through 43 removed outlier: 6.085A pdb=" N ARG W 38 " --> pdb=" O THR W 77 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N THR W 77 " --> pdb=" O ARG W 38 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N VAL W 40 " --> pdb=" O VAL W 75 " (cutoff:3.500A) Processing sheet with id=BB5, first strand: chain 'W' and resid 47 through 50 removed outlier: 6.863A pdb=" N LEU W 66 " --> pdb=" O ILE W 49 " (cutoff:3.500A) Processing sheet with id=BB6, first strand: chain 'W' and resid 86 through 88 Processing sheet with id=BB7, first strand: chain 'W' and resid 95 through 98 Processing sheet with id=BB8, first strand: chain 'W' and resid 112 through 115 removed outlier: 4.357A pdb=" N GLN W 135 " --> pdb=" O MET W 106 " (cutoff:3.500A) Processing sheet with id=BB9, first strand: chain 'W' and resid 120 through 122 Processing sheet with id=BC1, first strand: chain 'W' and resid 149 through 151 removed outlier: 7.097A pdb=" N VAL W 157 " --> pdb=" O VAL W 170 " (cutoff:3.500A) Processing sheet with id=BC2, first strand: chain 'W' and resid 175 through 177 Processing sheet with id=BC3, first strand: chain 'W' and resid 185 through 187 removed outlier: 3.990A pdb=" N LEU W 191 " --> pdb=" O ILE W 187 " (cutoff:3.500A) Processing sheet with id=BC4, first strand: chain 'X' and resid 37 through 43 removed outlier: 6.173A pdb=" N GLU X 42 " --> pdb=" O PRO X 74 " (cutoff:3.500A) Processing sheet with id=BC5, first strand: chain 'X' and resid 47 through 50 removed outlier: 6.857A pdb=" N LEU X 66 " --> pdb=" O ILE X 49 " (cutoff:3.500A) Processing sheet with id=BC6, first strand: chain 'X' and resid 86 through 88 Processing sheet with id=BC7, first strand: chain 'X' and resid 95 through 97 Processing sheet with id=BC8, first strand: chain 'X' and resid 112 through 115 removed outlier: 3.958A pdb=" N GLN X 135 " --> pdb=" O MET X 106 " (cutoff:3.500A) Processing sheet with id=BC9, first strand: chain 'X' and resid 120 through 122 Processing sheet with id=BD1, first strand: chain 'X' and resid 149 through 151 removed outlier: 6.848A pdb=" N VAL X 157 " --> pdb=" O VAL X 170 " (cutoff:3.500A) Processing sheet with id=BD2, first strand: chain 'X' and resid 175 through 177 Processing sheet with id=BD3, first strand: chain 'X' and resid 185 through 187 removed outlier: 3.962A pdb=" N LEU X 191 " --> pdb=" O ILE X 187 " (cutoff:3.500A) Processing sheet with id=BD4, first strand: chain 'DA' and resid 35 through 43 removed outlier: 3.962A pdb=" N SERDA 38 " --> pdb=" O GLYDA 56 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N GLYDA 56 " --> pdb=" O SERDA 38 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N ALADA 40 " --> pdb=" O VALDA 54 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N VALDA 54 " --> pdb=" O ALADA 40 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N METDA 42 " --> pdb=" O VALDA 52 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N VALDA 52 " --> pdb=" O METDA 42 " (cutoff:3.500A) Processing sheet with id=BD5, first strand: chain 'DA' and resid 66 through 67 Processing sheet with id=BD6, first strand: chain 'DA' and resid 75 through 77 Processing sheet with id=BD7, first strand: chain 'DA' and resid 135 through 136 removed outlier: 5.117A pdb=" N ARGDA 84 " --> pdb=" O THRDA 117 " (cutoff:3.500A) removed outlier: 11.157A pdb=" N TYRDA 119 " --> pdb=" O PHEDA 82 " (cutoff:3.500A) removed outlier: 16.135A pdb=" N PHEDA 82 " --> pdb=" O TYRDA 119 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALADA 327 " --> pdb=" O ALADA 335 " (cutoff:3.500A) Processing sheet with id=BD8, first strand: chain 'DA' and resid 291 through 294 removed outlier: 3.772A pdb=" N SERDA 291 " --> pdb=" O ASNDA 303 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N VALDA 300 " --> pdb=" O LEUDA 312 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLNDA 310 " --> pdb=" O GLYDA 302 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLNDA 314 " --> pdb=" O TYRDA 119 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ARGDA 84 " --> pdb=" O THRDA 117 " (cutoff:3.500A) removed outlier: 11.157A pdb=" N TYRDA 119 " --> pdb=" O PHEDA 82 " (cutoff:3.500A) removed outlier: 16.135A pdb=" N PHEDA 82 " --> pdb=" O TYRDA 119 " (cutoff:3.500A) Processing sheet with id=BD9, first strand: chain 'DA' and resid 100 through 101 Processing sheet with id=BE1, first strand: chain 'DA' and resid 121 through 122 Processing sheet with id=BE2, first strand: chain 'DA' and resid 243 through 247 removed outlier: 7.117A pdb=" N SERDA 153 " --> pdb=" O THRDA 279 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N THRDA 279 " --> pdb=" O SERDA 153 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N GLNDA 155 " --> pdb=" O VALDA 277 " (cutoff:3.500A) Processing sheet with id=BE3, first strand: chain 'DA' and resid 180 through 187 removed outlier: 3.651A pdb=" N THRDA 203 " --> pdb=" O GLUDA 207 " (cutoff:3.500A) removed outlier: 7.468A pdb=" N GLUDA 207 " --> pdb=" O THRDA 203 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N LYSDA 231 " --> pdb=" O GLUDA 239 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLUDA 239 " --> pdb=" O LYSDA 231 " (cutoff:3.500A) Processing sheet with id=BE4, first strand: chain 'DB' and resid 35 through 36 Processing sheet with id=BE5, first strand: chain 'DB' and resid 39 through 43 removed outlier: 6.771A pdb=" N ALADB 40 " --> pdb=" O VALDB 52 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N VALDB 52 " --> pdb=" O ALADB 40 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N METDB 42 " --> pdb=" O LEUDB 50 " (cutoff:3.500A) Processing sheet with id=BE6, first strand: chain 'DB' and resid 66 through 67 Processing sheet with id=BE7, first strand: chain 'DB' and resid 75 through 77 Processing sheet with id=BE8, first strand: chain 'DB' and resid 135 through 136 removed outlier: 5.406A pdb=" N ARGDB 84 " --> pdb=" O THRDB 117 " (cutoff:3.500A) removed outlier: 11.318A pdb=" N TYRDB 119 " --> pdb=" O PHEDB 82 " (cutoff:3.500A) removed outlier: 16.335A pdb=" N PHEDB 82 " --> pdb=" O TYRDB 119 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALADB 327 " --> pdb=" O ALADB 335 " (cutoff:3.500A) Processing sheet with id=BE9, first strand: chain 'DB' and resid 289 through 294 removed outlier: 3.861A pdb=" N SERDB 291 " --> pdb=" O ASNDB 303 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLYDB 313 " --> pdb=" O VALDB 300 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLYDB 302 " --> pdb=" O VALDB 311 " (cutoff:3.500A) removed outlier: 5.898A pdb=" N VALDB 311 " --> pdb=" O GLYDB 302 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N ARGDB 84 " --> pdb=" O THRDB 117 " (cutoff:3.500A) removed outlier: 11.318A pdb=" N TYRDB 119 " --> pdb=" O PHEDB 82 " (cutoff:3.500A) removed outlier: 16.335A pdb=" N PHEDB 82 " --> pdb=" O TYRDB 119 " (cutoff:3.500A) Processing sheet with id=BF1, first strand: chain 'DB' and resid 100 through 102 Processing sheet with id=BF2, first strand: chain 'DB' and resid 121 through 122 Processing sheet with id=BF3, first strand: chain 'DB' and resid 243 through 247 removed outlier: 6.952A pdb=" N ALADB 152 " --> pdb=" O SERDB 262 " (cutoff:3.500A) Processing sheet with id=BF4, first strand: chain 'DB' and resid 180 through 187 Processing sheet with id=BF5, first strand: chain 'DC' and resid 35 through 41 removed outlier: 3.851A pdb=" N GLYDC 56 " --> pdb=" O SERDC 38 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N ALADC 40 " --> pdb=" O VALDC 54 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N VALDC 54 " --> pdb=" O ALADC 40 " (cutoff:3.500A) Processing sheet with id=BF6, first strand: chain 'DC' and resid 75 through 77 Processing sheet with id=BF7, first strand: chain 'DC' and resid 92 through 95 removed outlier: 16.710A pdb=" N PHEDC 82 " --> pdb=" O TYRDC 119 " (cutoff:3.500A) removed outlier: 11.574A pdb=" N TYRDC 119 " --> pdb=" O PHEDC 82 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N ARGDC 84 " --> pdb=" O THRDC 117 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLNDC 314 " --> pdb=" O TYRDC 119 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N VALDC 300 " --> pdb=" O LEUDC 312 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N THRDC 299 " --> pdb=" O ILEDC 294 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N ILEDC 294 " --> pdb=" O THRDC 299 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N VALDC 301 " --> pdb=" O TYRDC 292 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYRDC 292 " --> pdb=" O VALDC 301 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ASNDC 303 " --> pdb=" O VALDC 290 " (cutoff:3.500A) Processing sheet with id=BF8, first strand: chain 'DC' and resid 135 through 136 removed outlier: 5.478A pdb=" N ARGDC 84 " --> pdb=" O THRDC 117 " (cutoff:3.500A) removed outlier: 11.574A pdb=" N TYRDC 119 " --> pdb=" O PHEDC 82 " (cutoff:3.500A) removed outlier: 16.710A pdb=" N PHEDC 82 " --> pdb=" O TYRDC 119 " (cutoff:3.500A) Processing sheet with id=BF9, first strand: chain 'DC' and resid 100 through 102 Processing sheet with id=BG1, first strand: chain 'DC' and resid 121 through 122 Processing sheet with id=BG2, first strand: chain 'DC' and resid 243 through 247 removed outlier: 7.233A pdb=" N THRDC 151 " --> pdb=" O GLNDC 281 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N GLNDC 281 " --> pdb=" O THRDC 151 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N SERDC 153 " --> pdb=" O THRDC 279 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N THRDC 279 " --> pdb=" O SERDC 153 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N GLNDC 155 " --> pdb=" O VALDC 277 " (cutoff:3.500A) Processing sheet with id=BG3, first strand: chain 'DC' and resid 180 through 187 removed outlier: 3.900A pdb=" N THRDC 203 " --> pdb=" O GLUDC 207 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N GLUDC 207 " --> pdb=" O THRDC 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THRDC 228 " --> pdb=" O VALDC 210 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N LYSDC 231 " --> pdb=" O GLUDC 239 " (cutoff:3.500A) Processing sheet with id=BG4, first strand: chain 'DC' and resid 327 through 328 Processing sheet with id=BG5, first strand: chain 'DD' and resid 35 through 43 removed outlier: 3.659A pdb=" N GLYDD 56 " --> pdb=" O SERDD 38 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N ALADD 40 " --> pdb=" O VALDD 54 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N VALDD 54 " --> pdb=" O ALADD 40 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N METDD 42 " --> pdb=" O VALDD 52 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N VALDD 52 " --> pdb=" O METDD 42 " (cutoff:3.500A) Processing sheet with id=BG6, first strand: chain 'DD' and resid 66 through 67 Processing sheet with id=BG7, first strand: chain 'DD' and resid 75 through 77 Processing sheet with id=BG8, first strand: chain 'DD' and resid 327 through 328 removed outlier: 3.625A pdb=" N ALADD 327 " --> pdb=" O ALADD 335 " (cutoff:3.500A) Processing sheet with id=BG9, first strand: chain 'DD' and resid 345 through 346 removed outlier: 16.279A pdb=" N PHEDD 82 " --> pdb=" O TYRDD 119 " (cutoff:3.500A) removed outlier: 11.247A pdb=" N TYRDD 119 " --> pdb=" O PHEDD 82 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N ARGDD 84 " --> pdb=" O THRDD 117 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ALADD 121 " --> pdb=" O LEUDD 312 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N LEUDD 312 " --> pdb=" O ALADD 121 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLNDD 310 " --> pdb=" O GLYDD 302 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N VALDD 300 " --> pdb=" O LEUDD 312 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SERDD 291 " --> pdb=" O ASNDD 303 " (cutoff:3.500A) Processing sheet with id=BH1, first strand: chain 'DD' and resid 291 through 294 removed outlier: 3.554A pdb=" N SERDD 291 " --> pdb=" O ASNDD 303 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N VALDD 300 " --> pdb=" O LEUDD 312 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLNDD 310 " --> pdb=" O GLYDD 302 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N LEUDD 312 " --> pdb=" O ALADD 121 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ALADD 121 " --> pdb=" O LEUDD 312 " (cutoff:3.500A) Processing sheet with id=BH2, first strand: chain 'DD' and resid 135 through 136 Processing sheet with id=BH3, first strand: chain 'DD' and resid 100 through 102 Processing sheet with id=BH4, first strand: chain 'DD' and resid 152 through 157 removed outlier: 3.735A pdb=" N SERDD 153 " --> pdb=" O ASNDD 280 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ASNDD 280 " --> pdb=" O SERDD 153 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLNDD 155 " --> pdb=" O ALADD 278 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ALADD 278 " --> pdb=" O GLNDD 155 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N ASNDD 157 " --> pdb=" O ILEDD 276 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N ILEDD 276 " --> pdb=" O ASNDD 157 " (cutoff:3.500A) No H-bonds generated for sheet with id=BH4 Processing sheet with id=BH5, first strand: chain 'DD' and resid 180 through 187 removed outlier: 4.091A pdb=" N THRDD 203 " --> pdb=" O GLUDD 207 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N GLUDD 207 " --> pdb=" O THRDD 203 " (cutoff:3.500A) Processing sheet with id=BH6, first strand: chain 'DD' and resid 243 through 248 removed outlier: 4.369A pdb=" N ALADD 257 " --> pdb=" O THRDD 248 " (cutoff:3.500A) Processing sheet with id=BH7, first strand: chain 'DE' and resid 35 through 36 Processing sheet with id=BH8, first strand: chain 'DE' and resid 39 through 43 removed outlier: 3.966A pdb=" N GLYDE 51 " --> pdb=" O METDE 42 " (cutoff:3.500A) Processing sheet with id=BH9, first strand: chain 'DE' and resid 66 through 67 Processing sheet with id=BI1, first strand: chain 'DE' and resid 75 through 77 Processing sheet with id=BI2, first strand: chain 'DE' and resid 92 through 95 removed outlier: 3.777A pdb=" N ARGDE 84 " --> pdb=" O VALDE 316 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N VALDE 316 " --> pdb=" O ARGDE 84 " (cutoff:3.500A) Processing sheet with id=BI3, first strand: chain 'DE' and resid 345 through 347 removed outlier: 6.583A pdb=" N VALDE 316 " --> pdb=" O ARGDE 84 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARGDE 84 " --> pdb=" O VALDE 316 " (cutoff:3.500A) removed outlier: 16.320A pdb=" N PHEDE 82 " --> pdb=" O TYRDE 119 " (cutoff:3.500A) removed outlier: 11.329A pdb=" N TYRDE 119 " --> pdb=" O PHEDE 82 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ARGDE 84 " --> pdb=" O THRDE 117 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALADE 121 " --> pdb=" O LEUDE 312 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N LEUDE 312 " --> pdb=" O ALADE 121 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLNDE 308 " --> pdb=" O TYRDE 304 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N VALDE 300 " --> pdb=" O LEUDE 312 " (cutoff:3.500A) Processing sheet with id=BI4, first strand: chain 'DE' and resid 289 through 294 removed outlier: 6.461A pdb=" N VALDE 300 " --> pdb=" O LEUDE 312 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLNDE 308 " --> pdb=" O TYRDE 304 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N LEUDE 312 " --> pdb=" O ALADE 121 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALADE 121 " --> pdb=" O LEUDE 312 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THRDE 122 " --> pdb=" O THRDE 127 " (cutoff:3.500A) Processing sheet with id=BI5, first strand: chain 'DE' and resid 135 through 136 removed outlier: 3.670A pdb=" N THRDE 122 " --> pdb=" O THRDE 127 " (cutoff:3.500A) Processing sheet with id=BI6, first strand: chain 'DE' and resid 101 through 102 Processing sheet with id=BI7, first strand: chain 'DE' and resid 243 through 248 removed outlier: 4.532A pdb=" N ALADE 257 " --> pdb=" O THRDE 248 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRDE 151 " --> pdb=" O GLNDE 281 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N GLNDE 281 " --> pdb=" O THRDE 151 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N SERDE 153 " --> pdb=" O THRDE 279 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N THRDE 279 " --> pdb=" O SERDE 153 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLNDE 155 " --> pdb=" O VALDE 277 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASNDE 275 " --> pdb=" O ASNDE 157 " (cutoff:3.500A) Processing sheet with id=BI8, first strand: chain 'DE' and resid 180 through 187 removed outlier: 3.882A pdb=" N LYSDE 180 " --> pdb=" O PHEDE 200 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N GLUDE 207 " --> pdb=" O THRDE 203 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N LYSDE 231 " --> pdb=" O GLUDE 239 " (cutoff:3.500A) Processing sheet with id=BI9, first strand: chain 'DE' and resid 327 through 328 removed outlier: 3.809A pdb=" N ALADE 327 " --> pdb=" O ALADE 335 " (cutoff:3.500A) Processing sheet with id=BJ1, first strand: chain 'DF' and resid 35 through 36 Processing sheet with id=BJ2, first strand: chain 'DF' and resid 39 through 41 Processing sheet with id=BJ3, first strand: chain 'DF' and resid 66 through 67 Processing sheet with id=BJ4, first strand: chain 'DF' and resid 115 through 116 removed outlier: 3.528A pdb=" N ALADF 327 " --> pdb=" O ALADF 335 " (cutoff:3.500A) Processing sheet with id=BJ5, first strand: chain 'DF' and resid 115 through 116 removed outlier: 3.715A pdb=" N LEUDF 317 " --> pdb=" O GLYDF 346 " (cutoff:3.500A) Processing sheet with id=BJ6, first strand: chain 'DF' and resid 101 through 102 Processing sheet with id=BJ7, first strand: chain 'DF' and resid 121 through 122 Processing sheet with id=BJ8, first strand: chain 'DF' and resid 243 through 247 removed outlier: 3.786A pdb=" N SERDF 153 " --> pdb=" O ASNDF 280 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ASNDF 280 " --> pdb=" O SERDF 153 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLNDF 155 " --> pdb=" O ALADF 278 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ALADF 278 " --> pdb=" O GLNDF 155 " (cutoff:3.500A) Processing sheet with id=BJ9, first strand: chain 'DF' and resid 180 through 187 removed outlier: 3.753A pdb=" N THRDF 203 " --> pdb=" O GLUDF 207 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N GLUDF 207 " --> pdb=" O THRDF 203 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N THRDF 228 " --> pdb=" O VALDF 210 " (cutoff:3.500A) Processing sheet with id=BK1, first strand: chain 'DF' and resid 289 through 294 removed outlier: 3.974A pdb=" N SERDF 291 " --> pdb=" O ASNDF 303 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLYDF 313 " --> pdb=" O VALDF 300 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N GLYDF 302 " --> pdb=" O VALDF 311 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N VALDF 311 " --> pdb=" O GLYDF 302 " (cutoff:3.500A) Processing sheet with id=BK2, first strand: chain 'DG' and resid 35 through 36 Processing sheet with id=BK3, first strand: chain 'DG' and resid 39 through 41 Processing sheet with id=BK4, first strand: chain 'DG' and resid 66 through 67 Processing sheet with id=BK5, first strand: chain 'DG' and resid 75 through 77 Processing sheet with id=BK6, first strand: chain 'DG' and resid 92 through 95 removed outlier: 5.789A pdb=" N ARGDG 84 " --> pdb=" O THRDG 117 " (cutoff:3.500A) Processing sheet with id=BK7, first strand: chain 'DG' and resid 92 through 95 Processing sheet with id=BK8, first strand: chain 'DG' and resid 100 through 101 Processing sheet with id=BK9, first strand: chain 'DG' and resid 121 through 122 Processing sheet with id=BL1, first strand: chain 'DG' and resid 243 through 247 removed outlier: 3.556A pdb=" N PHEDG 259 " --> pdb=" O ILEDG 246 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N SERDG 153 " --> pdb=" O ASNDG 280 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASNDG 280 " --> pdb=" O SERDG 153 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ALADG 278 " --> pdb=" O GLNDG 155 " (cutoff:3.500A) Processing sheet with id=BL2, first strand: chain 'DG' and resid 180 through 187 Processing sheet with id=BL3, first strand: chain 'DG' and resid 289 through 294 removed outlier: 3.662A pdb=" N SERDG 291 " --> pdb=" O ASNDG 303 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASNDG 303 " --> pdb=" O SERDG 291 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N VALDG 300 " --> pdb=" O LEUDG 312 " (cutoff:3.500A) Processing sheet with id=BL4, first strand: chain 'DG' and resid 327 through 329 removed outlier: 3.573A pdb=" N ALADG 327 " --> pdb=" O ALADG 335 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N VALDG 333 " --> pdb=" O GLNDG 329 " (cutoff:3.500A) Processing sheet with id=BL5, first strand: chain 'DH' and resid 35 through 36 Processing sheet with id=BL6, first strand: chain 'DH' and resid 39 through 41 Processing sheet with id=BL7, first strand: chain 'DH' and resid 75 through 77 Processing sheet with id=BL8, first strand: chain 'DH' and resid 135 through 136 removed outlier: 3.542A pdb=" N GLNDH 314 " --> pdb=" O TYRDH 119 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N GLUDH 309 " --> pdb=" O TYRDH 304 " (cutoff:3.500A) removed outlier: 8.108A pdb=" N TYRDH 304 " --> pdb=" O GLUDH 309 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N VALDH 311 " --> pdb=" O GLYDH 302 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N GLYDH 302 " --> pdb=" O VALDH 311 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLYDH 313 " --> pdb=" O VALDH 300 " (cutoff:3.500A) Processing sheet with id=BL9, first strand: chain 'DH' and resid 135 through 136 removed outlier: 5.183A pdb=" N ARGDH 84 " --> pdb=" O THRDH 117 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VALDH 333 " --> pdb=" O GLNDH 329 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALADH 327 " --> pdb=" O ALADH 335 " (cutoff:3.500A) Processing sheet with id=BM1, first strand: chain 'DH' and resid 100 through 102 Processing sheet with id=BM2, first strand: chain 'DH' and resid 121 through 122 Processing sheet with id=BM3, first strand: chain 'DH' and resid 243 through 247 removed outlier: 3.578A pdb=" N ILEDH 246 " --> pdb=" O PHEDH 259 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N PHEDH 259 " --> pdb=" O ILEDH 246 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALADH 152 " --> pdb=" O SERDH 260 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N ASNDH 157 " --> pdb=" O ILEDH 276 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N ILEDH 276 " --> pdb=" O ASNDH 157 " (cutoff:3.500A) Processing sheet with id=BM4, first strand: chain 'DH' and resid 180 through 182 Processing sheet with id=BM5, first strand: chain 'DH' and resid 180 through 182 removed outlier: 8.786A pdb=" N LYSDH 231 " --> pdb=" O GLUDH 239 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLUDH 239 " --> pdb=" O LYSDH 231 " (cutoff:3.500A) Processing sheet with id=BM6, first strand: chain 'DH' and resid 317 through 318 Processing sheet with id=BM7, first strand: chain 'DI' and resid 35 through 41 removed outlier: 3.641A pdb=" N SERDI 38 " --> pdb=" O GLYDI 56 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLYDI 56 " --> pdb=" O SERDI 38 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ALADI 40 " --> pdb=" O VALDI 54 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N VALDI 54 " --> pdb=" O ALADI 40 " (cutoff:3.500A) Processing sheet with id=BM8, first strand: chain 'DI' and resid 66 through 67 Processing sheet with id=BM9, first strand: chain 'DI' and resid 75 through 77 Processing sheet with id=BN1, first strand: chain 'DI' and resid 92 through 95 removed outlier: 16.024A pdb=" N PHEDI 82 " --> pdb=" O TYRDI 119 " (cutoff:3.500A) removed outlier: 11.071A pdb=" N TYRDI 119 " --> pdb=" O PHEDI 82 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ARGDI 84 " --> pdb=" O THRDI 117 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N VALDI 300 " --> pdb=" O LEUDI 312 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SERDI 291 " --> pdb=" O ASNDI 303 " (cutoff:3.500A) Processing sheet with id=BN2, first strand: chain 'DI' and resid 135 through 136 removed outlier: 4.913A pdb=" N ARGDI 84 " --> pdb=" O THRDI 117 " (cutoff:3.500A) removed outlier: 11.071A pdb=" N TYRDI 119 " --> pdb=" O PHEDI 82 " (cutoff:3.500A) removed outlier: 16.024A pdb=" N PHEDI 82 " --> pdb=" O TYRDI 119 " (cutoff:3.500A) Processing sheet with id=BN3, first strand: chain 'DI' and resid 101 through 102 Processing sheet with id=BN4, first strand: chain 'DI' and resid 121 through 122 Processing sheet with id=BN5, first strand: chain 'DI' and resid 243 through 247 removed outlier: 3.515A pdb=" N PHEDI 259 " --> pdb=" O ILEDI 246 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRDI 151 " --> pdb=" O GLNDI 281 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N GLNDI 281 " --> pdb=" O THRDI 151 " (cutoff:3.500A) removed outlier: 7.282A pdb=" N SERDI 153 " --> pdb=" O THRDI 279 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N THRDI 279 " --> pdb=" O SERDI 153 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N GLNDI 155 " --> pdb=" O VALDI 277 " (cutoff:3.500A) Processing sheet with id=BN6, first strand: chain 'DI' and resid 180 through 187 removed outlier: 3.572A pdb=" N LYSDI 180 " --> pdb=" O PHEDI 200 " (cutoff:3.500A) removed outlier: 7.192A pdb=" N GLUDI 207 " --> pdb=" O THRDI 203 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VALDI 210 " --> pdb=" O THRDI 228 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N THRDI 228 " --> pdb=" O VALDI 210 " (cutoff:3.500A) Processing sheet with id=BN7, first strand: chain 'DI' and resid 327 through 328 removed outlier: 3.699A pdb=" N ALADI 327 " --> pdb=" O ALADI 335 " (cutoff:3.500A) Processing sheet with id=BN8, first strand: chain 'DJ' and resid 35 through 41 removed outlier: 6.291A pdb=" N THRDJ 36 " --> pdb=" O ILEDJ 57 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N ILEDJ 57 " --> pdb=" O THRDJ 36 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N SERDJ 38 " --> pdb=" O ALADJ 55 " (cutoff:3.500A) Processing sheet with id=BN9, first strand: chain 'DJ' and resid 66 through 67 Processing sheet with id=BO1, first strand: chain 'DJ' and resid 75 through 77 Processing sheet with id=BO2, first strand: chain 'DJ' and resid 92 through 95 removed outlier: 5.447A pdb=" N ARGDJ 84 " --> pdb=" O THRDJ 117 " (cutoff:3.500A) Processing sheet with id=BO3, first strand: chain 'DJ' and resid 92 through 95 removed outlier: 3.970A pdb=" N ARGDJ 84 " --> pdb=" O VALDJ 316 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N VALDJ 316 " --> pdb=" O ARGDJ 84 " (cutoff:3.500A) Processing sheet with id=BO4, first strand: chain 'DJ' and resid 101 through 102 Processing sheet with id=BO5, first strand: chain 'DJ' and resid 121 through 122 removed outlier: 3.610A pdb=" N THRDJ 122 " --> pdb=" O THRDJ 127 " (cutoff:3.500A) Processing sheet with id=BO6, first strand: chain 'DJ' and resid 243 through 247 removed outlier: 7.694A pdb=" N SERDJ 153 " --> pdb=" O THRDJ 279 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N THRDJ 279 " --> pdb=" O SERDJ 153 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N GLNDJ 155 " --> pdb=" O VALDJ 277 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASNDJ 275 " --> pdb=" O ASNDJ 157 " (cutoff:3.500A) Processing sheet with id=BO7, first strand: chain 'DJ' and resid 180 through 187 removed outlier: 3.907A pdb=" N THRDJ 203 " --> pdb=" O GLUDJ 207 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N GLUDJ 207 " --> pdb=" O THRDJ 203 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N LYSDJ 231 " --> pdb=" O GLUDJ 239 " (cutoff:3.500A) Processing sheet with id=BO8, first strand: chain 'DJ' and resid 289 through 294 removed outlier: 6.218A pdb=" N VALDJ 300 " --> pdb=" O LEUDJ 312 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLYDJ 302 " --> pdb=" O GLNDJ 310 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLNDJ 310 " --> pdb=" O GLYDJ 302 " (cutoff:3.500A) Processing sheet with id=BO9, first strand: chain 'DJ' and resid 327 through 328 removed outlier: 3.536A pdb=" N ALADJ 327 " --> pdb=" O ALADJ 335 " (cutoff:3.500A) Processing sheet with id=BP1, first strand: chain 'DK' and resid 39 through 41 Processing sheet with id=BP2, first strand: chain 'DK' and resid 66 through 68 Processing sheet with id=BP3, first strand: chain 'DK' and resid 75 through 77 Processing sheet with id=BP4, first strand: chain 'DK' and resid 92 through 95 removed outlier: 3.697A pdb=" N PHEDK 82 " --> pdb=" O ALADK 318 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALADK 318 " --> pdb=" O PHEDK 82 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGDK 84 " --> pdb=" O VALDK 316 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N VALDK 316 " --> pdb=" O ARGDK 84 " (cutoff:3.500A) removed outlier: 12.293A pdb=" N VALDK 86 " --> pdb=" O GLNDK 314 " (cutoff:3.500A) removed outlier: 15.975A pdb=" N GLNDK 314 " --> pdb=" O VALDK 86 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N GLUDK 309 " --> pdb=" O TYRDK 304 " (cutoff:3.500A) removed outlier: 8.193A pdb=" N TYRDK 304 " --> pdb=" O GLUDK 309 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N VALDK 311 " --> pdb=" O GLYDK 302 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N GLYDK 302 " --> pdb=" O VALDK 311 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLYDK 313 " --> pdb=" O VALDK 300 " (cutoff:3.500A) Processing sheet with id=BP5, first strand: chain 'DK' and resid 345 through 347 removed outlier: 7.326A pdb=" N GLUDK 309 " --> pdb=" O TYRDK 304 " (cutoff:3.500A) removed outlier: 8.193A pdb=" N TYRDK 304 " --> pdb=" O GLUDK 309 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N VALDK 311 " --> pdb=" O GLYDK 302 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N GLYDK 302 " --> pdb=" O VALDK 311 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLYDK 313 " --> pdb=" O VALDK 300 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SERDK 291 " --> pdb=" O ASNDK 303 " (cutoff:3.500A) Processing sheet with id=BP6, first strand: chain 'DK' and resid 289 through 294 removed outlier: 3.515A pdb=" N SERDK 291 " --> pdb=" O ASNDK 303 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLYDK 313 " --> pdb=" O VALDK 300 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N GLYDK 302 " --> pdb=" O VALDK 311 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N VALDK 311 " --> pdb=" O GLYDK 302 " (cutoff:3.500A) removed outlier: 8.193A pdb=" N TYRDK 304 " --> pdb=" O GLUDK 309 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N GLUDK 309 " --> pdb=" O TYRDK 304 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N LEUDK 312 " --> pdb=" O ALADK 121 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALADK 121 " --> pdb=" O LEUDK 312 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLNDK 314 " --> pdb=" O TYRDK 119 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VALDK 316 " --> pdb=" O THRDK 117 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N THRDK 117 " --> pdb=" O VALDK 316 " (cutoff:3.500A) removed outlier: 12.617A pdb=" N ALADK 318 " --> pdb=" O GLNDK 115 " (cutoff:3.500A) removed outlier: 15.964A pdb=" N GLNDK 115 " --> pdb=" O ALADK 318 " (cutoff:3.500A) Processing sheet with id=BP7, first strand: chain 'DK' and resid 92 through 95 removed outlier: 16.538A pdb=" N PHEDK 82 " --> pdb=" O TYRDK 119 " (cutoff:3.500A) removed outlier: 11.596A pdb=" N TYRDK 119 " --> pdb=" O PHEDK 82 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N ARGDK 84 " --> pdb=" O THRDK 117 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THRDK 117 " --> pdb=" O ARGDK 84 " (cutoff:3.500A) Processing sheet with id=BP8, first strand: chain 'DK' and resid 101 through 102 Processing sheet with id=BP9, first strand: chain 'DK' and resid 243 through 247 removed outlier: 3.945A pdb=" N PHEDK 259 " --> pdb=" O ILEDK 246 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALADK 278 " --> pdb=" O GLNDK 155 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N ASNDK 157 " --> pdb=" O ILEDK 276 " (cutoff:3.500A) removed outlier: 6.020A pdb=" N ILEDK 276 " --> pdb=" O ASNDK 157 " (cutoff:3.500A) Processing sheet with id=BQ1, first strand: chain 'DK' and resid 180 through 187 removed outlier: 7.082A pdb=" N GLUDK 207 " --> pdb=" O THRDK 203 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THRDK 228 " --> pdb=" O VALDK 210 " (cutoff:3.500A) Processing sheet with id=BQ2, first strand: chain 'DK' and resid 327 through 329 removed outlier: 3.617A pdb=" N ALADK 327 " --> pdb=" O ALADK 335 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N VALDK 333 " --> pdb=" O GLNDK 329 " (cutoff:3.500A) 4535 hydrogen bonds defined for protein. 12654 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: 66.50 Time building geometry restraints manager: 36.28 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.30: 18269 1.30 - 1.43: 23532 1.43 - 1.55: 60404 1.55 - 1.68: 0 1.68 - 1.81: 704 Bond restraints: 102909 Sorted by residual: bond pdb=" CA SERDJ 350 " pdb=" CB SERDJ 350 " ideal model delta sigma weight residual 1.538 1.482 0.057 1.22e-02 6.72e+03 2.15e+01 bond pdb=" C TYRDK 382 " pdb=" O TYRDK 382 " ideal model delta sigma weight residual 1.236 1.178 0.059 1.29e-02 6.01e+03 2.06e+01 bond pdb=" CA SERDJ 384 " pdb=" CB SERDJ 384 " ideal model delta sigma weight residual 1.530 1.478 0.052 1.58e-02 4.01e+03 1.10e+01 bond pdb=" C VAL W 170 " pdb=" O VAL W 170 " ideal model delta sigma weight residual 1.236 1.197 0.039 1.19e-02 7.06e+03 1.08e+01 bond pdb=" N SER 7 317 " pdb=" CA SER 7 317 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.26e-02 6.30e+03 9.10e+00 ... (remaining 102904 not shown) Histogram of bond angle deviations from ideal: 99.15 - 106.58: 2511 106.58 - 114.00: 59816 114.00 - 121.43: 50218 121.43 - 128.85: 27210 128.85 - 136.28: 183 Bond angle restraints: 139938 Sorted by residual: angle pdb=" C GLNDJ 383 " pdb=" CA GLNDJ 383 " pdb=" CB GLNDJ 383 " ideal model delta sigma weight residual 110.88 99.15 11.73 1.57e+00 4.06e-01 5.58e+01 angle pdb=" C ASNDI 270 " pdb=" N THRDI 271 " pdb=" CA THRDI 271 " ideal model delta sigma weight residual 122.27 110.45 11.82 1.85e+00 2.92e-01 4.08e+01 angle pdb=" N ASNDJ 381 " pdb=" CA ASNDJ 381 " pdb=" C ASNDJ 381 " ideal model delta sigma weight residual 111.28 104.94 6.34 1.09e+00 8.42e-01 3.39e+01 angle pdb=" C GLUDK 104 " pdb=" CA GLUDK 104 " pdb=" CB GLUDK 104 " ideal model delta sigma weight residual 110.67 121.16 -10.49 1.92e+00 2.71e-01 2.99e+01 angle pdb=" C TYRDJ 382 " pdb=" CA TYRDJ 382 " pdb=" CB TYRDJ 382 " ideal model delta sigma weight residual 110.79 103.70 7.09 1.66e+00 3.63e-01 1.83e+01 ... (remaining 139933 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 59180 17.97 - 35.94: 2376 35.94 - 53.92: 379 53.92 - 71.89: 56 71.89 - 89.86: 51 Dihedral angle restraints: 62042 sinusoidal: 23218 harmonic: 38824 Sorted by residual: dihedral pdb=" C GLNDJ 383 " pdb=" N GLNDJ 383 " pdb=" CA GLNDJ 383 " pdb=" CB GLNDJ 383 " ideal model delta harmonic sigma weight residual -122.60 -107.17 -15.43 0 2.50e+00 1.60e-01 3.81e+01 dihedral pdb=" C GLUDK 104 " pdb=" N GLUDK 104 " pdb=" CA GLUDK 104 " pdb=" CB GLUDK 104 " ideal model delta harmonic sigma weight residual -122.60 -136.43 13.83 0 2.50e+00 1.60e-01 3.06e+01 dihedral pdb=" C ASPDJ 331 " pdb=" N ASPDJ 331 " pdb=" CA ASPDJ 331 " pdb=" CB ASPDJ 331 " ideal model delta harmonic sigma weight residual -122.60 -135.36 12.76 0 2.50e+00 1.60e-01 2.60e+01 ... (remaining 62039 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 15407 0.085 - 0.169: 1103 0.169 - 0.254: 5 0.254 - 0.338: 1 0.338 - 0.423: 4 Chirality restraints: 16520 Sorted by residual: chirality pdb=" CA GLNDJ 383 " pdb=" N GLNDJ 383 " pdb=" C GLNDJ 383 " pdb=" CB GLNDJ 383 " both_signs ideal model delta sigma weight residual False 2.51 2.93 -0.42 2.00e-01 2.50e+01 4.46e+00 chirality pdb=" CA ASPDJ 331 " pdb=" N ASPDJ 331 " pdb=" C ASPDJ 331 " pdb=" CB ASPDJ 331 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.18e+00 chirality pdb=" CA GLUDK 104 " pdb=" N GLUDK 104 " pdb=" C GLUDK 104 " pdb=" CB GLUDK 104 " both_signs ideal model delta sigma weight residual False 2.51 2.13 0.38 2.00e-01 2.50e+01 3.67e+00 ... (remaining 16517 not shown) Planarity restraints: 18779 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TYRDK 382 " -0.017 2.00e-02 2.50e+03 3.53e-02 1.25e+01 pdb=" C TYRDK 382 " 0.061 2.00e-02 2.50e+03 pdb=" O TYRDK 382 " -0.023 2.00e-02 2.50e+03 pdb=" N GLNDK 383 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLYDJ 349 " -0.014 2.00e-02 2.50e+03 2.80e-02 7.82e+00 pdb=" C GLYDJ 349 " 0.048 2.00e-02 2.50e+03 pdb=" O GLYDJ 349 " -0.018 2.00e-02 2.50e+03 pdb=" N SERDJ 350 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLNDI 268 " 0.011 2.00e-02 2.50e+03 2.43e-02 5.92e+00 pdb=" C GLNDI 268 " -0.042 2.00e-02 2.50e+03 pdb=" O GLNDI 268 " 0.017 2.00e-02 2.50e+03 pdb=" N GLNDI 269 " 0.014 2.00e-02 2.50e+03 ... (remaining 18776 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 1438 2.63 - 3.20: 95283 3.20 - 3.76: 152997 3.76 - 4.33: 201914 4.33 - 4.90: 345248 Nonbonded interactions: 796880 Sorted by model distance: nonbonded pdb=" NH1 ARG b 226 " pdb=" OD2 ASP g 32 " model vdw 2.059 2.520 nonbonded pdb=" O VAL D 122 " pdb=" ND2 ASNDC 322 " model vdw 2.123 2.520 nonbonded pdb=" OG1 THR c 55 " pdb=" OG SER f 26 " model vdw 2.133 2.440 nonbonded pdb=" O LEU G 260 " pdb=" NZ LYS M 245 " model vdw 2.142 2.520 nonbonded pdb=" O ILEDA 156 " pdb=" OG SERDA 266 " model vdw 2.154 2.440 ... (remaining 796875 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' } ncs_group { reference = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' } ncs_group { reference = (chain 'A' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'B' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'C' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'D' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'E' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'F' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'G' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'H' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'I' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'J' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'K' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'L' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'M' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'N' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'O' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'P' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'Q' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'R' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'S' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'T' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'U' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'V' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'W' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'X' and (resid 2 through 51 or resid 66 through 260)) } ncs_group { reference = chain 'DA' selection = chain 'DB' selection = chain 'DC' selection = chain 'DD' selection = chain 'DE' selection = chain 'DF' selection = chain 'DG' selection = chain 'DH' selection = chain 'DI' selection = chain 'DJ' selection = chain 'DK' } ncs_group { reference = (chain 'a' and resid 2 through 249) selection = chain 'b' selection = (chain 'c' and resid 2 through 249) selection = (chain 'd' and resid 2 through 249) selection = (chain 'e' and resid 2 through 249) } ncs_group { reference = (chain 'f' and (resid 2 through 53 or resid 59 through 132)) selection = (chain 'g' and (resid 2 through 53 or resid 59 through 132)) selection = (chain 'h' and (resid 2 through 53 or resid 59 through 132)) selection = (chain 'i' and (resid 2 through 53 or resid 59 through 132)) selection = (chain 'j' and (resid 2 through 53 or resid 59 through 132)) selection = (chain 'p' and (resid 2 through 53 or resid 59 through 132)) } ncs_group { reference = (chain 'k' and (resid 3 through 54 or resid 82 through 135)) selection = chain 'l' selection = chain 'm' selection = (chain 'n' and (resid 3 through 54 or resid 82 through 135)) selection = (chain 'o' and (resid 3 through 54 or resid 82 through 135)) } ncs_group { reference = (chain 'q' and resid 35 through 103) selection = (chain 'r' and resid 35 through 103) selection = (chain 's' and resid 35 through 103) selection = (chain 't' and resid 35 through 103) selection = (chain 'u' and resid 35 through 103) } 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 individual isotropic 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: 7.090 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: 29.740 Check model and map are aligned: 1.130 Set scattering table: 0.730 Process input model: 242.340 Find NCS groups from input model: 6.360 Set up NCS constraints: 0.920 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 290.950 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8148 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 102909 Z= 0.204 Angle : 0.480 14.690 139938 Z= 0.265 Chirality : 0.040 0.423 16520 Planarity : 0.003 0.041 18779 Dihedral : 10.349 89.858 37158 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.18 % Favored : 95.80 % Rotamer: Outliers : 1.92 % Allowed : 6.61 % Favored : 91.46 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 2.18 % 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: 0.97 (0.08), residues: 13465 helix: 3.57 (0.09), residues: 3498 sheet: -0.50 (0.09), residues: 3017 loop : -0.34 (0.08), residues: 6950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP W 6 HIS 0.002 0.001 HIS U 81 PHE 0.012 0.001 PHE o 11 TYR 0.014 0.001 TYR i 112 ARG 0.003 0.000 ARG k 106 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4065 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 3853 time to evaluate : 8.345 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: A 67 GLN cc_start: 0.8494 (mt0) cc_final: 0.8195 (mt0) REVERT: A 114 TYR cc_start: 0.8618 (m-80) cc_final: 0.8247 (m-80) REVERT: A 174 ASN cc_start: 0.8433 (m-40) cc_final: 0.8149 (m-40) REVERT: A 225 ASN cc_start: 0.8896 (t0) cc_final: 0.8127 (t0) REVERT: B 16 GLN cc_start: 0.8218 (tp40) cc_final: 0.7494 (tp40) REVERT: B 46 TYR cc_start: 0.8684 (m-80) cc_final: 0.8454 (m-80) REVERT: B 67 GLN cc_start: 0.8361 (mt0) cc_final: 0.7975 (mt0) REVERT: B 123 ASP cc_start: 0.7494 (p0) cc_final: 0.7275 (p0) REVERT: B 154 ASP cc_start: 0.8895 (p0) cc_final: 0.8635 (p0) REVERT: C 13 ASP cc_start: 0.7886 (t0) cc_final: 0.7582 (t0) REVERT: C 78 GLU cc_start: 0.8205 (pm20) cc_final: 0.7925 (pm20) REVERT: C 170 VAL cc_start: 0.9135 (p) cc_final: 0.8927 (p) REVERT: C 194 GLU cc_start: 0.8201 (pp20) cc_final: 0.7886 (pp20) REVERT: D 13 ASP cc_start: 0.8024 (t70) cc_final: 0.7794 (t70) REVERT: D 38 ARG cc_start: 0.8773 (ttp-170) cc_final: 0.8501 (ttp-170) REVERT: D 58 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7498 (tm-30) REVERT: D 59 GLN cc_start: 0.8536 (pm20) cc_final: 0.8312 (pm20) REVERT: D 68 ILE cc_start: 0.9143 (mm) cc_final: 0.8792 (mt) REVERT: D 78 GLU cc_start: 0.8565 (pt0) cc_final: 0.8192 (pt0) REVERT: D 123 ASP cc_start: 0.7411 (p0) cc_final: 0.6911 (p0) REVERT: D 125 ASN cc_start: 0.8370 (m-40) cc_final: 0.8038 (m-40) REVERT: D 218 TYR cc_start: 0.8334 (m-10) cc_final: 0.8024 (m-80) REVERT: D 233 MET cc_start: 0.8410 (ttm) cc_final: 0.8176 (ttm) REVERT: D 245 LYS cc_start: 0.8312 (tptt) cc_final: 0.8054 (mmmm) REVERT: E 28 ASN cc_start: 0.8984 (OUTLIER) cc_final: 0.8579 (p0) REVERT: E 154 ASP cc_start: 0.7683 (p0) cc_final: 0.7467 (p0) REVERT: E 174 ASN cc_start: 0.8974 (m-40) cc_final: 0.8570 (m-40) REVERT: E 256 LYS cc_start: 0.8067 (mtpt) cc_final: 0.6868 (mtpt) REVERT: F 43 ASP cc_start: 0.8412 (p0) cc_final: 0.8054 (p0) REVERT: F 73 ARG cc_start: 0.8422 (ptt90) cc_final: 0.8204 (ptt-90) REVERT: F 85 ASN cc_start: 0.8069 (m-40) cc_final: 0.7855 (m-40) REVERT: F 218 TYR cc_start: 0.8507 (m-10) cc_final: 0.8132 (m-10) REVERT: F 245 LYS cc_start: 0.8532 (tppt) cc_final: 0.8297 (tptp) REVERT: G 40 VAL cc_start: 0.9164 (m) cc_final: 0.8934 (p) REVERT: G 68 ILE cc_start: 0.9314 (mm) cc_final: 0.9081 (mm) REVERT: G 80 LEU cc_start: 0.9177 (mt) cc_final: 0.8748 (tp) REVERT: G 127 GLN cc_start: 0.8393 (mt0) cc_final: 0.7976 (mt0) REVERT: G 215 TYR cc_start: 0.8890 (m-80) cc_final: 0.8563 (m-80) REVERT: G 245 LYS cc_start: 0.9349 (tppp) cc_final: 0.8978 (mmtp) REVERT: H 240 TYR cc_start: 0.9028 (t80) cc_final: 0.8716 (t80) REVERT: H 241 GLU cc_start: 0.7633 (mm-30) cc_final: 0.6992 (mm-30) REVERT: I 58 GLU cc_start: 0.7541 (pm20) cc_final: 0.6901 (pm20) REVERT: I 218 TYR cc_start: 0.8617 (m-80) cc_final: 0.8322 (m-80) REVERT: J 68 ILE cc_start: 0.9031 (mm) cc_final: 0.8501 (mm) REVERT: J 91 ASN cc_start: 0.7979 (t0) cc_final: 0.7156 (t0) REVERT: J 175 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8202 (pp) REVERT: K 137 GLN cc_start: 0.7427 (tp-100) cc_final: 0.6814 (tm-30) REVERT: K 164 GLN cc_start: 0.8693 (mp10) cc_final: 0.8243 (mp10) REVERT: K 202 ASN cc_start: 0.8738 (OUTLIER) cc_final: 0.8138 (p0) REVERT: K 251 ASP cc_start: 0.8605 (t0) cc_final: 0.8379 (t0) REVERT: L 9 LYS cc_start: 0.8775 (ttpt) cc_final: 0.8446 (ttpp) REVERT: L 32 ASN cc_start: 0.9119 (m-40) cc_final: 0.8820 (m110) REVERT: L 117 ASP cc_start: 0.7905 (OUTLIER) cc_final: 0.7656 (t70) REVERT: L 137 GLN cc_start: 0.7728 (tp40) cc_final: 0.7500 (tp40) REVERT: L 179 MET cc_start: 0.8632 (tpp) cc_final: 0.8414 (tpp) REVERT: M 178 PHE cc_start: 0.8803 (m-80) cc_final: 0.8554 (m-10) REVERT: N 38 ARG cc_start: 0.8425 (ttp80) cc_final: 0.8143 (ttp80) REVERT: N 42 GLU cc_start: 0.7943 (pp20) cc_final: 0.7699 (pp20) REVERT: N 202 ASN cc_start: 0.8172 (p0) cc_final: 0.7775 (p0) REVERT: O 1 MET cc_start: 0.7278 (tmm) cc_final: 0.6932 (tmm) REVERT: O 16 GLN cc_start: 0.8479 (tp-100) cc_final: 0.8102 (tp-100) REVERT: O 255 GLN cc_start: 0.8507 (tm-30) cc_final: 0.7871 (tm-30) REVERT: O 256 LYS cc_start: 0.9258 (tptp) cc_final: 0.8978 (tptp) REVERT: P 140 ILE cc_start: 0.9059 (mm) cc_final: 0.8793 (mm) REVERT: P 173 LEU cc_start: 0.8821 (mt) cc_final: 0.8609 (mt) REVERT: P 196 GLN cc_start: 0.8232 (mt0) cc_final: 0.8004 (mt0) REVERT: P 256 LYS cc_start: 0.8808 (tppt) cc_final: 0.8521 (tptp) REVERT: Q 3 SER cc_start: 0.7049 (t) cc_final: 0.6179 (t) REVERT: Q 88 GLN cc_start: 0.8420 (tt0) cc_final: 0.8198 (tt0) REVERT: Q 106 MET cc_start: 0.8108 (ttm) cc_final: 0.7770 (ttm) REVERT: Q 253 MET cc_start: 0.8551 (ptp) cc_final: 0.8280 (ptm) REVERT: R 28 ASN cc_start: 0.8674 (p0) cc_final: 0.8350 (p0) REVERT: R 43 ASP cc_start: 0.8607 (OUTLIER) cc_final: 0.8077 (p0) REVERT: R 154 ASP cc_start: 0.7610 (m-30) cc_final: 0.7344 (m-30) REVERT: R 191 LEU cc_start: 0.9057 (mt) cc_final: 0.8817 (mp) REVERT: R 240 TYR cc_start: 0.8982 (t80) cc_final: 0.8768 (t80) REVERT: S 43 ASP cc_start: 0.8268 (p0) cc_final: 0.7959 (p0) REVERT: S 194 GLU cc_start: 0.7962 (pp20) cc_final: 0.7724 (pp20) REVERT: T 90 ASN cc_start: 0.8667 (t0) cc_final: 0.8376 (t0) REVERT: T 97 ILE cc_start: 0.9218 (mm) cc_final: 0.8948 (mm) REVERT: T 203 GLU cc_start: 0.7462 (pp20) cc_final: 0.7179 (pp20) REVERT: T 259 GLN cc_start: 0.7584 (tm-30) cc_final: 0.7354 (tm-30) REVERT: U 80 LEU cc_start: 0.8923 (mt) cc_final: 0.8383 (mt) REVERT: U 245 LYS cc_start: 0.8999 (tptt) cc_final: 0.8712 (tptp) REVERT: a 85 ASP cc_start: 0.6561 (p0) cc_final: 0.5958 (p0) REVERT: a 102 ASN cc_start: 0.8848 (t0) cc_final: 0.8486 (t0) REVERT: a 106 GLN cc_start: 0.8116 (mm-40) cc_final: 0.7904 (mm-40) REVERT: a 153 ASN cc_start: 0.8900 (p0) cc_final: 0.8692 (p0) REVERT: b 13 SER cc_start: 0.8529 (t) cc_final: 0.8324 (p) REVERT: b 50 SER cc_start: 0.7885 (t) cc_final: 0.7561 (m) REVERT: b 65 ASP cc_start: 0.8660 (p0) cc_final: 0.8288 (p0) REVERT: b 72 ASP cc_start: 0.8900 (p0) cc_final: 0.8679 (p0) REVERT: b 76 ARG cc_start: 0.7094 (mtp-110) cc_final: 0.6798 (ttp80) REVERT: b 88 LEU cc_start: 0.8475 (tp) cc_final: 0.8200 (mt) REVERT: b 140 ASP cc_start: 0.7794 (p0) cc_final: 0.7018 (p0) REVERT: c 79 ASP cc_start: 0.6981 (m-30) cc_final: 0.6137 (m-30) REVERT: c 99 TYR cc_start: 0.9139 (m-10) cc_final: 0.8815 (m-10) REVERT: c 150 ASP cc_start: 0.7804 (m-30) cc_final: 0.7484 (m-30) REVERT: c 235 THR cc_start: 0.8846 (m) cc_final: 0.8577 (p) REVERT: d 105 ILE cc_start: 0.9220 (mt) cc_final: 0.8969 (mt) REVERT: d 107 VAL cc_start: 0.9206 (t) cc_final: 0.8967 (t) REVERT: d 219 ASP cc_start: 0.7938 (m-30) cc_final: 0.7710 (m-30) REVERT: d 243 ARG cc_start: 0.7423 (ttm110) cc_final: 0.7142 (ttm110) REVERT: e 14 GLN cc_start: 0.8867 (mm-40) cc_final: 0.8626 (mm-40) REVERT: e 150 ASP cc_start: 0.8137 (t70) cc_final: 0.7852 (t70) REVERT: e 215 GLU cc_start: 0.7446 (tp30) cc_final: 0.6858 (tp30) REVERT: e 219 ASP cc_start: 0.8573 (m-30) cc_final: 0.7735 (m-30) REVERT: e 246 GLN cc_start: 0.8287 (pp30) cc_final: 0.7809 (pp30) REVERT: g 4 LEU cc_start: 0.6449 (OUTLIER) cc_final: 0.6210 (tp) REVERT: g 30 ASN cc_start: 0.8595 (m-40) cc_final: 0.8272 (m-40) REVERT: g 74 GLU cc_start: 0.7094 (mm-30) cc_final: 0.6749 (mm-30) REVERT: g 78 TYR cc_start: 0.7937 (t80) cc_final: 0.7084 (t80) REVERT: g 93 MET cc_start: 0.7986 (mmm) cc_final: 0.7656 (mmm) REVERT: g 102 MET cc_start: 0.7736 (mmt) cc_final: 0.7419 (mmm) REVERT: g 128 LYS cc_start: 0.8804 (ttmm) cc_final: 0.8580 (ttmt) REVERT: h 30 ASN cc_start: 0.8965 (m-40) cc_final: 0.8504 (m-40) REVERT: h 45 LYS cc_start: 0.9060 (ptpt) cc_final: 0.8048 (ptpt) REVERT: h 74 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7327 (mm-30) REVERT: h 93 MET cc_start: 0.8431 (mmm) cc_final: 0.8209 (mmm) REVERT: h 119 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.8868 (mt) REVERT: j 45 LYS cc_start: 0.8557 (ptpp) cc_final: 0.8244 (ptpp) REVERT: j 79 GLU cc_start: 0.7563 (pp20) cc_final: 0.6922 (pp20) REVERT: j 82 ASN cc_start: 0.7979 (m-40) cc_final: 0.7585 (m-40) REVERT: j 102 MET cc_start: 0.8901 (mmm) cc_final: 0.8598 (mmm) REVERT: j 121 THR cc_start: 0.8945 (m) cc_final: 0.8697 (m) REVERT: l 48 GLU cc_start: 0.8324 (mm-30) cc_final: 0.7989 (mm-30) REVERT: l 88 ARG cc_start: 0.8007 (ttm-80) cc_final: 0.7726 (ttm-80) REVERT: l 114 LEU cc_start: 0.8994 (mm) cc_final: 0.8648 (mt) REVERT: l 132 ASN cc_start: 0.9004 (OUTLIER) cc_final: 0.8720 (t0) REVERT: l 133 VAL cc_start: 0.9048 (OUTLIER) cc_final: 0.8488 (p) REVERT: m 96 ASP cc_start: 0.7842 (p0) cc_final: 0.7420 (p0) REVERT: m 104 ARG cc_start: 0.8275 (mtp85) cc_final: 0.7999 (ttm110) REVERT: m 131 MET cc_start: 0.8860 (tpp) cc_final: 0.8632 (tpt) REVERT: o 25 ILE cc_start: 0.9069 (mt) cc_final: 0.8814 (mt) REVERT: o 83 VAL cc_start: 0.7518 (OUTLIER) cc_final: 0.7248 (p) REVERT: o 91 ASP cc_start: 0.7976 (t0) cc_final: 0.7674 (t0) REVERT: o 94 SER cc_start: 0.8392 (t) cc_final: 0.8145 (p) REVERT: p 46 GLN cc_start: 0.8433 (mm-40) cc_final: 0.8091 (mm-40) REVERT: p 76 LEU cc_start: 0.8182 (mp) cc_final: 0.7833 (mp) REVERT: p 127 LEU cc_start: 0.9312 (mm) cc_final: 0.9035 (mm) REVERT: p 128 LYS cc_start: 0.9414 (tppt) cc_final: 0.9184 (mttp) REVERT: i 78 TYR cc_start: 0.8798 (t80) cc_final: 0.8491 (t80) REVERT: i 90 TYR cc_start: 0.9089 (m-10) cc_final: 0.8834 (m-80) REVERT: i 101 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.6934 (mp0) REVERT: i 113 GLN cc_start: 0.8416 (mt0) cc_final: 0.8150 (mt0) REVERT: k 13 GLN cc_start: 0.8247 (mt0) cc_final: 0.7867 (mt0) REVERT: k 22 ARG cc_start: 0.8764 (ttt-90) cc_final: 0.8529 (ttt-90) REVERT: k 24 GLU cc_start: 0.8427 (tm-30) cc_final: 0.8168 (tm-30) REVERT: k 114 LEU cc_start: 0.8956 (tt) cc_final: 0.8563 (tt) REVERT: n 11 PHE cc_start: 0.7636 (t80) cc_final: 0.7359 (t80) REVERT: n 32 ASN cc_start: 0.8619 (t0) cc_final: 0.8389 (t0) REVERT: n 87 TYR cc_start: 0.8848 (m-80) cc_final: 0.8396 (m-10) REVERT: V 125 ASN cc_start: 0.8317 (m-40) cc_final: 0.7928 (m-40) REVERT: V 175 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.7942 (pt) REVERT: W 127 GLN cc_start: 0.8308 (mt0) cc_final: 0.7852 (pt0) REVERT: W 255 GLN cc_start: 0.8488 (tt0) cc_final: 0.8243 (tp-100) REVERT: X 90 ASN cc_start: 0.8679 (t0) cc_final: 0.8293 (t0) REVERT: X 94 ASP cc_start: 0.8205 (m-30) cc_final: 0.7914 (m-30) REVERT: X 100 GLN cc_start: 0.8109 (mp10) cc_final: 0.7809 (pt0) REVERT: X 215 TYR cc_start: 0.8293 (m-10) cc_final: 0.7768 (m-10) REVERT: q 70 ASP cc_start: 0.7986 (p0) cc_final: 0.7477 (p0) REVERT: q 77 LYS cc_start: 0.8431 (mttt) cc_final: 0.8174 (mttt) REVERT: q 89 ARG cc_start: 0.8551 (ttp-170) cc_final: 0.8323 (tmm-80) REVERT: q 90 ASN cc_start: 0.7848 (m-40) cc_final: 0.7289 (m-40) REVERT: q 91 LYS cc_start: 0.8892 (mmtt) cc_final: 0.8133 (tttt) REVERT: q 100 MET cc_start: 0.9294 (tpp) cc_final: 0.8924 (mmm) REVERT: r 39 HIS cc_start: 0.6808 (t-90) cc_final: 0.6290 (m90) REVERT: r 43 ASP cc_start: 0.7171 (m-30) cc_final: 0.6948 (m-30) REVERT: r 83 GLN cc_start: 0.8359 (mm-40) cc_final: 0.7790 (mm-40) REVERT: s 74 ASP cc_start: 0.8004 (t70) cc_final: 0.7735 (t70) REVERT: s 83 GLN cc_start: 0.8795 (tp40) cc_final: 0.8491 (tp40) REVERT: s 86 ILE cc_start: 0.9084 (tt) cc_final: 0.8547 (pt) REVERT: s 91 LYS cc_start: 0.9212 (tppt) cc_final: 0.9009 (mmtt) REVERT: s 102 MET cc_start: 0.7102 (ppp) cc_final: 0.6309 (ppp) REVERT: t 43 ASP cc_start: 0.7376 (m-30) cc_final: 0.6612 (m-30) REVERT: t 55 GLN cc_start: 0.9021 (tt0) cc_final: 0.8770 (tt0) REVERT: t 70 ASP cc_start: 0.7959 (m-30) cc_final: 0.7436 (m-30) REVERT: t 74 ASP cc_start: 0.8240 (m-30) cc_final: 0.7835 (m-30) REVERT: t 84 MET cc_start: 0.8596 (ttm) cc_final: 0.8364 (ttp) REVERT: t 91 LYS cc_start: 0.9106 (tppt) cc_final: 0.7725 (tttt) REVERT: u 57 GLU cc_start: 0.8311 (tt0) cc_final: 0.8111 (tt0) REVERT: u 91 LYS cc_start: 0.9447 (tppt) cc_final: 0.8229 (tttt) REVERT: u 97 GLN cc_start: 0.8765 (tp-100) cc_final: 0.8468 (tp-100) REVERT: u 100 MET cc_start: 0.8462 (tmm) cc_final: 0.8104 (ttt) REVERT: v 71 VAL cc_start: 0.9023 (p) cc_final: 0.8562 (p) REVERT: DA 74 ASP cc_start: 0.7919 (p0) cc_final: 0.7202 (p0) REVERT: DA 103 ASP cc_start: 0.5787 (p0) cc_final: 0.5420 (p0) REVERT: DA 114 MET cc_start: 0.8181 (mpp) cc_final: 0.7450 (mpp) REVERT: DA 116 LEU cc_start: 0.8569 (tp) cc_final: 0.8340 (tt) REVERT: DA 119 TYR cc_start: 0.7847 (m-10) cc_final: 0.7487 (m-80) REVERT: DA 154 MET cc_start: 0.6124 (mpp) cc_final: 0.5745 (mmt) REVERT: DA 181 LYS cc_start: 0.2758 (ttmt) cc_final: 0.2367 (tmmt) REVERT: DA 280 ASN cc_start: 0.8827 (t0) cc_final: 0.8444 (p0) REVERT: DA 369 SER cc_start: 0.9168 (m) cc_final: 0.8815 (t) REVERT: DA 392 GLN cc_start: 0.9070 (tm-30) cc_final: 0.8722 (tm-30) REVERT: DB 53 LYS cc_start: 0.8651 (ttpp) cc_final: 0.8399 (ttpp) REVERT: DB 74 ASP cc_start: 0.8357 (p0) cc_final: 0.8139 (p0) REVERT: DB 77 ILE cc_start: 0.9015 (mp) cc_final: 0.8636 (mp) REVERT: DB 92 VAL cc_start: 0.9157 (t) cc_final: 0.8879 (m) REVERT: DB 267 MET cc_start: 0.7358 (tpp) cc_final: 0.6829 (pmm) REVERT: DB 395 ILE cc_start: 0.9121 (tt) cc_final: 0.8920 (tt) REVERT: DC 26 ASN cc_start: 0.8207 (m-40) cc_final: 0.7606 (m110) REVERT: DC 79 GLN cc_start: 0.7900 (mm-40) cc_final: 0.7377 (mm110) REVERT: DC 103 ASP cc_start: 0.6331 (p0) cc_final: 0.6131 (p0) REVERT: DC 154 MET cc_start: 0.7412 (ppp) cc_final: 0.7166 (ppp) REVERT: DC 200 PHE cc_start: 0.6636 (m-80) cc_final: 0.6215 (m-80) REVERT: DC 208 TRP cc_start: 0.5605 (m100) cc_final: 0.4893 (m100) REVERT: DC 282 ASN cc_start: 0.8971 (m-40) cc_final: 0.8599 (p0) REVERT: DC 319 ASN cc_start: 0.7551 (m-40) cc_final: 0.7134 (m110) REVERT: DC 355 LYS cc_start: 0.8501 (tptt) cc_final: 0.8211 (tptt) REVERT: DC 392 GLN cc_start: 0.8914 (tp40) cc_final: 0.8493 (tp-100) REVERT: DD 7 VAL cc_start: 0.8998 (t) cc_final: 0.8317 (p) REVERT: DD 77 ILE cc_start: 0.8934 (mt) cc_final: 0.8729 (mt) REVERT: DD 80 ASN cc_start: 0.8813 (OUTLIER) cc_final: 0.8562 (p0) REVERT: DD 101 LYS cc_start: 0.8316 (ptpt) cc_final: 0.7665 (mmtm) REVERT: DD 112 GLN cc_start: 0.8312 (mp10) cc_final: 0.7954 (mp10) REVERT: DD 295 ASN cc_start: 0.7838 (OUTLIER) cc_final: 0.7405 (p0) REVERT: DD 329 GLN cc_start: 0.7573 (mp10) cc_final: 0.7236 (mm110) REVERT: DD 355 LYS cc_start: 0.8447 (ptpp) cc_final: 0.7781 (mmtm) REVERT: DD 382 TYR cc_start: 0.8400 (t80) cc_final: 0.8066 (t80) REVERT: DE 59 GLN cc_start: 0.7656 (mt0) cc_final: 0.7262 (tt0) REVERT: DE 196 MET cc_start: 0.3316 (mmm) cc_final: 0.2901 (mmp) REVERT: DE 284 TYR cc_start: 0.7457 (p90) cc_final: 0.6577 (p90) REVERT: DE 295 ASN cc_start: 0.7841 (OUTLIER) cc_final: 0.7601 (p0) REVERT: DE 331 ASP cc_start: 0.8179 (p0) cc_final: 0.7965 (p0) REVERT: DE 364 SER cc_start: 0.8561 (p) cc_final: 0.8068 (t) REVERT: DE 382 TYR cc_start: 0.8822 (t80) cc_final: 0.8614 (t80) REVERT: DF 4 SER cc_start: 0.8884 (p) cc_final: 0.8538 (p) REVERT: DF 7 VAL cc_start: 0.9323 (t) cc_final: 0.9079 (p) REVERT: DF 41 ASP cc_start: 0.7735 (p0) cc_final: 0.7336 (p0) REVERT: DF 307 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7205 (mp0) REVERT: DG 50 LEU cc_start: 0.8739 (mp) cc_final: 0.8252 (mp) REVERT: DG 144 MET cc_start: 0.3617 (ptp) cc_final: 0.3177 (ptm) REVERT: DG 196 MET cc_start: 0.4470 (tpp) cc_final: 0.4035 (mpp) REVERT: DH 94 TYR cc_start: 0.7777 (m-80) cc_final: 0.7387 (m-80) REVERT: DH 97 ASN cc_start: 0.7870 (m-40) cc_final: 0.7566 (m-40) REVERT: DH 352 ASN cc_start: 0.7826 (m-40) cc_final: 0.7487 (t0) REVERT: DH 367 ASP cc_start: 0.8175 (p0) cc_final: 0.7959 (p0) REVERT: DH 390 LYS cc_start: 0.8737 (tttt) cc_final: 0.7978 (tptt) REVERT: DI 16 ASN cc_start: 0.8972 (t0) cc_final: 0.8740 (t0) REVERT: DI 144 MET cc_start: 0.3104 (ptm) cc_final: 0.2066 (ppp) REVERT: DI 293 GLN cc_start: 0.6727 (tt0) cc_final: 0.5612 (pm20) REVERT: DJ 96 ARG cc_start: 0.7978 (tpp80) cc_final: 0.7741 (tpp80) REVERT: DJ 108 LEU cc_start: 0.6769 (mm) cc_final: 0.6290 (tt) REVERT: DJ 196 MET cc_start: 0.2535 (ptm) cc_final: 0.1903 (mpp) REVERT: DJ 267 MET cc_start: 0.5730 (tpt) cc_final: 0.5325 (tpt) REVERT: DK 36 THR cc_start: 0.8235 (m) cc_final: 0.7582 (p) REVERT: DK 41 ASP cc_start: 0.8046 (p0) cc_final: 0.7756 (p0) REVERT: DK 93 PHE cc_start: 0.6805 (m-10) cc_final: 0.6554 (m-10) REVERT: DK 104 GLU cc_start: 0.4800 (OUTLIER) cc_final: 0.4392 (mp0) REVERT: DK 114 MET cc_start: 0.7056 (mmp) cc_final: 0.6424 (mmp) REVERT: DK 144 MET cc_start: 0.3766 (mtt) cc_final: 0.3148 (mpp) REVERT: DK 267 MET cc_start: 0.2873 (tpp) cc_final: 0.2313 (ppp) outliers start: 212 outliers final: 82 residues processed: 3972 average time/residue: 0.9210 time to fit residues: 6291.9329 Evaluate side-chains 2970 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 2872 time to evaluate : 8.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 141 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain E residue 28 ASN Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain L residue 117 ASP Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 42 GLU Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 98 LYS Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 238 ASP Chi-restraints excluded: chain d residue 57 VAL Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain h residue 119 LEU Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 83 VAL Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain V residue 156 VAL Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain W residue 168 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain r residue 71 VAL Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DD residue 80 ASN Chi-restraints excluded: chain DD residue 295 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 395 ILE Chi-restraints excluded: chain DH residue 400 VAL Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 400 VAL Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 104 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 1135 optimal weight: 5.9990 chunk 1019 optimal weight: 0.8980 chunk 565 optimal weight: 4.9990 chunk 348 optimal weight: 6.9990 chunk 687 optimal weight: 9.9990 chunk 544 optimal weight: 0.0170 chunk 1054 optimal weight: 3.9990 chunk 407 optimal weight: 4.9990 chunk 641 optimal weight: 0.9980 chunk 784 optimal weight: 2.9990 chunk 1221 optimal weight: 9.9990 overall best weight: 1.7822 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 121 GLN A 125 ASN A 196 GLN ** B 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 GLN B 164 GLN C 32 ASN C 37 GLN C 59 GLN C 196 GLN D 121 GLN E 16 GLN F 67 GLN ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 209 ASN G 121 GLN ** H 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 121 GLN H 169 GLN I 83 GLN I 237 GLN J 37 GLN J 121 GLN ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 25 ASN L 162 GLN L 232 ASN ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 252 GLN N 174 ASN N 209 ASN N 235 GLN ** N 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 51 GLN P 37 GLN P 85 ASN P 90 ASN P 121 GLN Q 32 ASN Q 51 GLN Q 252 GLN R 90 ASN R 121 GLN R 190 ASN R 259 GLN S 47 GLN ** S 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 104 GLN T 135 GLN T 169 GLN T 209 ASN U 169 GLN U 252 GLN a 230 GLN a 240 ASN b 116 GLN b 230 GLN d 84 GLN 5 324 ASN f 30 ASN g 113 GLN h 30 ASN h 88 ASN j 17 GLN j 113 GLN j 115 ASN l 17 ASN l 21 GLN l 92 GLN ** m 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 21 GLN ** o 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 108 GLN o 132 ASN p 30 ASN i 5 ASN i 22 ASN i 30 ASN i 115 ASN k 32 ASN n 17 ASN n 21 GLN n 39 GLN n 135 GLN V 32 ASN V 169 GLN V 172 GLN W 255 GLN X 67 GLN X 121 GLN ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 209 ASN q 83 GLN q 97 GLN r 55 GLN r 69 ASN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 90 ASN u 55 GLN DA 99 GLN ** DA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 275 ASN DA 394 GLN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 319 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 23 ASN DC 133 ASN DC 157 ASN ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 23 ASN DD 68 ASN ** DD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 97 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 280 ASN DE 352 ASN DF 68 ASN DF 338 GLN ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 394 GLN DG 68 ASN ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DG 282 ASN DG 314 GLN ** DH 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN DH 280 ASN DH 308 GLN DH 314 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 394 GLN ** DI 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 89 ASN DJ 310 GLN DJ 401 ASN DK 5 GLN DK 319 ASN Total number of N/Q/H flips: 116 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8265 moved from start: 0.2124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 102909 Z= 0.269 Angle : 0.563 10.118 139938 Z= 0.293 Chirality : 0.042 0.267 16520 Planarity : 0.004 0.043 18779 Dihedral : 4.544 74.880 14487 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.08 % Favored : 95.90 % Rotamer: Outliers : 4.10 % Allowed : 13.92 % Favored : 81.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.07), residues: 13465 helix: 3.59 (0.08), residues: 3501 sheet: -0.52 (0.09), residues: 3081 loop : -0.38 (0.08), residues: 6883 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRPDB 208 HIS 0.007 0.001 HISDJ 194 PHE 0.022 0.002 PHE o 11 TYR 0.028 0.002 TYRDD 178 ARG 0.009 0.001 ARGDA 84 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3410 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 452 poor density : 2958 time to evaluate : 8.591 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: A 67 GLN cc_start: 0.8604 (mt0) cc_final: 0.8251 (mt0) REVERT: A 92 SER cc_start: 0.8475 (p) cc_final: 0.8196 (p) REVERT: A 123 ASP cc_start: 0.8403 (p0) cc_final: 0.8139 (p0) REVERT: A 127 GLN cc_start: 0.7869 (mp10) cc_final: 0.7583 (mp10) REVERT: A 233 MET cc_start: 0.7914 (OUTLIER) cc_final: 0.7615 (ttp) REVERT: A 256 LYS cc_start: 0.8316 (OUTLIER) cc_final: 0.8026 (ttmm) REVERT: B 16 GLN cc_start: 0.8127 (tp40) cc_final: 0.7660 (tp40) REVERT: B 51 GLN cc_start: 0.8440 (tp40) cc_final: 0.7821 (tp40) REVERT: B 154 ASP cc_start: 0.8889 (p0) cc_final: 0.8607 (p0) REVERT: C 13 ASP cc_start: 0.8107 (t0) cc_final: 0.7854 (t0) REVERT: D 38 ARG cc_start: 0.8806 (ttp-170) cc_final: 0.8299 (ttp-170) REVERT: D 58 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7456 (tm-30) REVERT: D 59 GLN cc_start: 0.8676 (pm20) cc_final: 0.8346 (pm20) REVERT: D 78 GLU cc_start: 0.8516 (pt0) cc_final: 0.8019 (pt0) REVERT: D 123 ASP cc_start: 0.7578 (p0) cc_final: 0.7299 (p0) REVERT: D 245 LYS cc_start: 0.8445 (tptt) cc_final: 0.8118 (mmmm) REVERT: E 154 ASP cc_start: 0.7726 (p0) cc_final: 0.7503 (p0) REVERT: E 174 ASN cc_start: 0.8943 (m-40) cc_final: 0.8544 (m-40) REVERT: E 192 TYR cc_start: 0.8853 (m-80) cc_final: 0.8508 (m-80) REVERT: E 215 TYR cc_start: 0.8489 (m-10) cc_final: 0.8252 (m-10) REVERT: E 253 MET cc_start: 0.8719 (ttm) cc_final: 0.8497 (ttp) REVERT: F 13 ASP cc_start: 0.8028 (t0) cc_final: 0.7616 (t0) REVERT: F 38 ARG cc_start: 0.8344 (ttp80) cc_final: 0.8009 (ttp80) REVERT: F 78 GLU cc_start: 0.8204 (pt0) cc_final: 0.7681 (pt0) REVERT: F 179 MET cc_start: 0.6897 (ppp) cc_final: 0.6676 (ttp) REVERT: F 245 LYS cc_start: 0.8799 (tppt) cc_final: 0.8454 (tptp) REVERT: F 253 MET cc_start: 0.8804 (ttp) cc_final: 0.8563 (ttp) REVERT: G 127 GLN cc_start: 0.8424 (mt0) cc_final: 0.8189 (mt0) REVERT: G 202 ASN cc_start: 0.8829 (OUTLIER) cc_final: 0.8415 (p0) REVERT: G 245 LYS cc_start: 0.9461 (tppp) cc_final: 0.9124 (tppp) REVERT: H 240 TYR cc_start: 0.9068 (t80) cc_final: 0.8714 (t80) REVERT: I 109 ASP cc_start: 0.8413 (OUTLIER) cc_final: 0.8142 (p0) REVERT: I 218 TYR cc_start: 0.8760 (m-80) cc_final: 0.8557 (m-80) REVERT: J 175 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8204 (pp) REVERT: J 232 ASN cc_start: 0.8504 (m-40) cc_final: 0.8257 (m-40) REVERT: J 256 LYS cc_start: 0.8063 (tptp) cc_final: 0.7609 (tptt) REVERT: K 137 GLN cc_start: 0.7386 (tp-100) cc_final: 0.6750 (tm-30) REVERT: K 164 GLN cc_start: 0.8729 (mp10) cc_final: 0.8291 (mp10) REVERT: K 202 ASN cc_start: 0.8683 (OUTLIER) cc_final: 0.8137 (p0) REVERT: K 241 GLU cc_start: 0.8360 (mt-10) cc_final: 0.8129 (mt-10) REVERT: K 251 ASP cc_start: 0.8673 (t0) cc_final: 0.8461 (t0) REVERT: L 9 LYS cc_start: 0.8747 (ttpt) cc_final: 0.8447 (ttmt) REVERT: L 179 MET cc_start: 0.8586 (tpp) cc_final: 0.8321 (tpp) REVERT: L 240 TYR cc_start: 0.9017 (t80) cc_final: 0.8489 (t80) REVERT: M 178 PHE cc_start: 0.8917 (m-80) cc_final: 0.8495 (m-10) REVERT: N 36 ARG cc_start: 0.8043 (tmm-80) cc_final: 0.7763 (ptm-80) REVERT: N 38 ARG cc_start: 0.8470 (ttp80) cc_final: 0.8180 (ttp80) REVERT: O 241 GLU cc_start: 0.6564 (OUTLIER) cc_final: 0.5439 (tp30) REVERT: O 255 GLN cc_start: 0.8705 (tm-30) cc_final: 0.8371 (tm-30) REVERT: P 256 LYS cc_start: 0.9041 (tppt) cc_final: 0.8747 (tptp) REVERT: Q 88 GLN cc_start: 0.8368 (tt0) cc_final: 0.8148 (tt0) REVERT: Q 253 MET cc_start: 0.8638 (ptp) cc_final: 0.8376 (ptm) REVERT: Q 256 LYS cc_start: 0.8888 (tptt) cc_final: 0.8683 (tppt) REVERT: R 43 ASP cc_start: 0.8888 (OUTLIER) cc_final: 0.8293 (p0) REVERT: R 123 ASP cc_start: 0.8182 (p0) cc_final: 0.7808 (p0) REVERT: R 240 TYR cc_start: 0.9242 (t80) cc_final: 0.8851 (t80) REVERT: S 43 ASP cc_start: 0.8298 (p0) cc_final: 0.7987 (p0) REVERT: S 194 GLU cc_start: 0.8051 (pp20) cc_final: 0.7700 (pp20) REVERT: T 75 VAL cc_start: 0.9220 (t) cc_final: 0.8733 (p) REVERT: T 90 ASN cc_start: 0.8746 (t0) cc_final: 0.8404 (t0) REVERT: T 98 LYS cc_start: 0.8527 (ttmt) cc_final: 0.8250 (ttpt) REVERT: T 203 GLU cc_start: 0.7535 (pp20) cc_final: 0.7214 (pp20) REVERT: T 259 GLN cc_start: 0.7822 (tm-30) cc_final: 0.7583 (tm-30) REVERT: U 36 ARG cc_start: 0.8406 (ttp80) cc_final: 0.8192 (ptm-80) REVERT: U 185 GLU cc_start: 0.8076 (tt0) cc_final: 0.7832 (tt0) REVERT: U 245 LYS cc_start: 0.8829 (tptt) cc_final: 0.8591 (tptp) REVERT: a 85 ASP cc_start: 0.6902 (p0) cc_final: 0.6620 (p0) REVERT: a 165 LYS cc_start: 0.8682 (tttm) cc_final: 0.8442 (tttm) REVERT: a 202 MET cc_start: 0.7721 (OUTLIER) cc_final: 0.7500 (ptp) REVERT: b 14 GLN cc_start: 0.8801 (OUTLIER) cc_final: 0.8273 (mp10) REVERT: b 50 SER cc_start: 0.7966 (t) cc_final: 0.7636 (m) REVERT: b 65 ASP cc_start: 0.8444 (p0) cc_final: 0.8159 (p0) REVERT: b 217 MET cc_start: 0.8450 (mmm) cc_final: 0.8209 (mmm) REVERT: c 79 ASP cc_start: 0.7135 (m-30) cc_final: 0.6417 (m-30) REVERT: c 150 ASP cc_start: 0.7769 (m-30) cc_final: 0.7467 (m-30) REVERT: c 176 ASP cc_start: 0.8341 (p0) cc_final: 0.8121 (p0) REVERT: c 200 ARG cc_start: 0.8730 (ptm-80) cc_final: 0.8447 (ptm-80) REVERT: c 230 GLN cc_start: 0.9024 (mp10) cc_final: 0.8529 (mp10) REVERT: c 231 MET cc_start: 0.8265 (OUTLIER) cc_final: 0.8002 (mpp) REVERT: c 232 LYS cc_start: 0.9085 (tttm) cc_final: 0.8779 (tttp) REVERT: c 235 THR cc_start: 0.8896 (m) cc_final: 0.8580 (p) REVERT: d 131 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7626 (mm-30) REVERT: d 219 ASP cc_start: 0.8142 (m-30) cc_final: 0.7737 (m-30) REVERT: d 243 ARG cc_start: 0.7507 (ttm110) cc_final: 0.7201 (ttm110) REVERT: d 245 ASN cc_start: 0.8103 (p0) cc_final: 0.7507 (p0) REVERT: d 250 MET cc_start: 0.7274 (mmp) cc_final: 0.7071 (mmp) REVERT: e 65 ASP cc_start: 0.8399 (p0) cc_final: 0.8188 (p0) REVERT: e 215 GLU cc_start: 0.7566 (tp30) cc_final: 0.7010 (tp30) REVERT: e 219 ASP cc_start: 0.8483 (m-30) cc_final: 0.7907 (m-30) REVERT: e 243 ARG cc_start: 0.8002 (ttm-80) cc_final: 0.7726 (ttm-80) REVERT: e 246 GLN cc_start: 0.8264 (pp30) cc_final: 0.7975 (pp30) REVERT: g 30 ASN cc_start: 0.8901 (m-40) cc_final: 0.8638 (m-40) REVERT: g 32 ASP cc_start: 0.8493 (p0) cc_final: 0.8200 (p0) REVERT: g 45 LYS cc_start: 0.8896 (ptpp) cc_final: 0.8673 (pttm) REVERT: g 69 GLU cc_start: 0.5370 (tp30) cc_final: 0.5109 (tp30) REVERT: g 74 GLU cc_start: 0.7293 (mm-30) cc_final: 0.6868 (mm-30) REVERT: h 30 ASN cc_start: 0.9056 (m110) cc_final: 0.8706 (m-40) REVERT: h 45 LYS cc_start: 0.9024 (ptpt) cc_final: 0.8216 (ptpp) REVERT: h 46 GLN cc_start: 0.8006 (mm-40) cc_final: 0.7790 (mm-40) REVERT: h 120 ASN cc_start: 0.8573 (m-40) cc_final: 0.7730 (t0) REVERT: h 126 MET cc_start: 0.8438 (ttm) cc_final: 0.8211 (ttm) REVERT: h 128 LYS cc_start: 0.8999 (tppp) cc_final: 0.8794 (tppp) REVERT: j 45 LYS cc_start: 0.8780 (ptpp) cc_final: 0.8450 (ptpp) REVERT: j 79 GLU cc_start: 0.7701 (pp20) cc_final: 0.6873 (pp20) REVERT: j 82 ASN cc_start: 0.8110 (m-40) cc_final: 0.7753 (m-40) REVERT: j 93 MET cc_start: 0.8962 (mmt) cc_final: 0.8604 (mmt) REVERT: j 117 GLU cc_start: 0.8867 (tp30) cc_final: 0.8294 (tp30) REVERT: j 121 THR cc_start: 0.9054 (m) cc_final: 0.8694 (m) REVERT: l 48 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7998 (mm-30) REVERT: l 88 ARG cc_start: 0.8019 (ttm-80) cc_final: 0.7786 (ttm-80) REVERT: l 130 MET cc_start: 0.8603 (tpt) cc_final: 0.7939 (ttm) REVERT: l 132 ASN cc_start: 0.9049 (OUTLIER) cc_final: 0.8593 (t0) REVERT: m 29 ASN cc_start: 0.9021 (p0) cc_final: 0.8383 (p0) REVERT: m 53 MET cc_start: 0.7577 (mmm) cc_final: 0.7340 (mmm) REVERT: m 96 ASP cc_start: 0.7919 (p0) cc_final: 0.7593 (p0) REVERT: m 104 ARG cc_start: 0.8079 (mtp85) cc_final: 0.7783 (ttm110) REVERT: m 131 MET cc_start: 0.8873 (tpp) cc_final: 0.8616 (tpt) REVERT: o 23 GLN cc_start: 0.8791 (tp40) cc_final: 0.8472 (tp40) REVERT: o 94 SER cc_start: 0.8546 (t) cc_final: 0.8301 (p) REVERT: o 111 ASP cc_start: 0.8652 (t0) cc_final: 0.8415 (t0) REVERT: o 115 LYS cc_start: 0.9313 (mmmm) cc_final: 0.9113 (mmmm) REVERT: o 126 GLN cc_start: 0.9278 (tm-30) cc_final: 0.9068 (tm-30) REVERT: p 33 SER cc_start: 0.8824 (t) cc_final: 0.8365 (t) REVERT: p 46 GLN cc_start: 0.8407 (mm-40) cc_final: 0.7918 (mm110) REVERT: p 123 LYS cc_start: 0.9241 (tttt) cc_final: 0.8790 (ttmm) REVERT: i 75 LYS cc_start: 0.8897 (mttm) cc_final: 0.8682 (mttp) REVERT: i 78 TYR cc_start: 0.8591 (t80) cc_final: 0.8165 (t80) REVERT: i 101 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7107 (mp0) REVERT: i 113 GLN cc_start: 0.8482 (mt0) cc_final: 0.8006 (mt0) REVERT: i 115 ASN cc_start: 0.8925 (m-40) cc_final: 0.8712 (m110) REVERT: k 13 GLN cc_start: 0.8235 (mt0) cc_final: 0.7808 (mt0) REVERT: k 24 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8293 (tm-30) REVERT: n 14 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6920 (mm-30) REVERT: n 17 ASN cc_start: 0.8813 (t0) cc_final: 0.8519 (t0) REVERT: n 18 LEU cc_start: 0.9127 (tp) cc_final: 0.8891 (tt) REVERT: n 21 GLN cc_start: 0.8745 (mt0) cc_final: 0.8527 (mt0) REVERT: n 32 ASN cc_start: 0.8907 (t0) cc_final: 0.8670 (t0) REVERT: n 87 TYR cc_start: 0.8960 (m-80) cc_final: 0.8582 (m-80) REVERT: V 229 GLU cc_start: 0.8674 (mm-30) cc_final: 0.8386 (mm-30) REVERT: W 90 ASN cc_start: 0.8949 (t0) cc_final: 0.8743 (t0) REVERT: W 123 ASP cc_start: 0.7690 (p0) cc_final: 0.7276 (p0) REVERT: W 127 GLN cc_start: 0.8155 (mt0) cc_final: 0.7798 (pt0) REVERT: W 179 MET cc_start: 0.8033 (mmp) cc_final: 0.7723 (mmp) REVERT: W 203 GLU cc_start: 0.7492 (tp30) cc_final: 0.7237 (tp30) REVERT: X 90 ASN cc_start: 0.8810 (t0) cc_final: 0.8414 (t0) REVERT: X 94 ASP cc_start: 0.8334 (m-30) cc_final: 0.8072 (m-30) REVERT: X 100 GLN cc_start: 0.8202 (mp10) cc_final: 0.7911 (pt0) REVERT: X 125 ASN cc_start: 0.8537 (t0) cc_final: 0.8259 (t0) REVERT: X 175 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.7978 (pp) REVERT: X 202 ASN cc_start: 0.8088 (t0) cc_final: 0.7776 (t0) REVERT: X 215 TYR cc_start: 0.8337 (m-10) cc_final: 0.7804 (m-10) REVERT: X 255 GLN cc_start: 0.8612 (tt0) cc_final: 0.8202 (tm-30) REVERT: q 63 GLU cc_start: 0.8553 (tp30) cc_final: 0.8230 (tp30) REVERT: q 70 ASP cc_start: 0.8117 (p0) cc_final: 0.7580 (p0) REVERT: q 77 LYS cc_start: 0.8469 (mttt) cc_final: 0.8233 (mttt) REVERT: q 89 ARG cc_start: 0.8657 (ttp-170) cc_final: 0.8342 (tmm-80) REVERT: q 90 ASN cc_start: 0.8001 (m-40) cc_final: 0.7381 (m-40) REVERT: q 91 LYS cc_start: 0.8941 (mmtt) cc_final: 0.8142 (tttt) REVERT: r 39 HIS cc_start: 0.6656 (t-90) cc_final: 0.5778 (t-170) REVERT: r 43 ASP cc_start: 0.7138 (m-30) cc_final: 0.6663 (m-30) REVERT: r 76 GLN cc_start: 0.8278 (mt0) cc_final: 0.8065 (mt0) REVERT: r 83 GLN cc_start: 0.8519 (mm-40) cc_final: 0.7827 (mm-40) REVERT: r 102 MET cc_start: 0.7004 (tpp) cc_final: 0.6573 (tpp) REVERT: s 58 LYS cc_start: 0.9273 (ttmm) cc_final: 0.8889 (mttt) REVERT: s 74 ASP cc_start: 0.8075 (t70) cc_final: 0.7785 (t0) REVERT: s 83 GLN cc_start: 0.8844 (tp40) cc_final: 0.8489 (tp40) REVERT: s 86 ILE cc_start: 0.9090 (tt) cc_final: 0.8616 (pt) REVERT: s 91 LYS cc_start: 0.9193 (tppt) cc_final: 0.8944 (mmtt) REVERT: s 102 MET cc_start: 0.7279 (ppp) cc_final: 0.6357 (ppp) REVERT: t 43 ASP cc_start: 0.7131 (m-30) cc_final: 0.6663 (m-30) REVERT: t 53 ARG cc_start: 0.8182 (ttm170) cc_final: 0.7872 (ttp-170) REVERT: t 55 GLN cc_start: 0.9128 (tt0) cc_final: 0.8890 (tt0) REVERT: t 74 ASP cc_start: 0.8274 (m-30) cc_final: 0.7909 (m-30) REVERT: t 84 MET cc_start: 0.8693 (ttm) cc_final: 0.8387 (ttp) REVERT: t 91 LYS cc_start: 0.9085 (tppt) cc_final: 0.7681 (tttt) REVERT: u 74 ASP cc_start: 0.8433 (m-30) cc_final: 0.7882 (m-30) REVERT: u 83 GLN cc_start: 0.8851 (tm-30) cc_final: 0.8566 (tp40) REVERT: u 91 LYS cc_start: 0.9420 (tppt) cc_final: 0.8222 (tttt) REVERT: u 97 GLN cc_start: 0.8794 (tp-100) cc_final: 0.8493 (tp-100) REVERT: u 98 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8357 (tm-30) REVERT: u 100 MET cc_start: 0.8486 (OUTLIER) cc_final: 0.8080 (ttt) REVERT: v 71 VAL cc_start: 0.8765 (p) cc_final: 0.8525 (p) REVERT: v 82 MET cc_start: 0.8875 (tpp) cc_final: 0.8533 (tpp) REVERT: v 86 ILE cc_start: 0.9249 (OUTLIER) cc_final: 0.8852 (mp) REVERT: DA 47 LYS cc_start: 0.8313 (OUTLIER) cc_final: 0.7599 (mtpp) REVERT: DA 74 ASP cc_start: 0.8048 (p0) cc_final: 0.7698 (p0) REVERT: DA 114 MET cc_start: 0.8004 (mpp) cc_final: 0.7328 (mpp) REVERT: DA 280 ASN cc_start: 0.8880 (t0) cc_final: 0.8666 (p0) REVERT: DA 371 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.7806 (mp0) REVERT: DA 374 ASN cc_start: 0.8801 (m-40) cc_final: 0.8586 (m110) REVERT: DB 77 ILE cc_start: 0.9077 (mp) cc_final: 0.8620 (mp) REVERT: DB 94 TYR cc_start: 0.9123 (m-80) cc_final: 0.8884 (m-80) REVERT: DB 114 MET cc_start: 0.8471 (mtt) cc_final: 0.8261 (mtp) REVERT: DB 267 MET cc_start: 0.7400 (tpp) cc_final: 0.6774 (pmm) REVERT: DB 370 LYS cc_start: 0.8623 (mptt) cc_final: 0.8421 (mptt) REVERT: DB 395 ILE cc_start: 0.9092 (tt) cc_final: 0.8779 (tt) REVERT: DC 79 GLN cc_start: 0.7903 (mm-40) cc_final: 0.7497 (mm110) REVERT: DC 155 GLN cc_start: 0.9014 (mt0) cc_final: 0.8750 (mp10) REVERT: DC 200 PHE cc_start: 0.6506 (m-80) cc_final: 0.6209 (m-80) REVERT: DC 201 VAL cc_start: 0.2532 (OUTLIER) cc_final: 0.2331 (m) REVERT: DC 208 TRP cc_start: 0.5329 (m100) cc_final: 0.4918 (m100) REVERT: DC 267 MET cc_start: 0.6766 (ppp) cc_final: 0.6132 (tmm) REVERT: DC 282 ASN cc_start: 0.8904 (m-40) cc_final: 0.8642 (p0) REVERT: DC 284 TYR cc_start: 0.6901 (p90) cc_final: 0.6631 (p90) REVERT: DC 392 GLN cc_start: 0.8813 (tp40) cc_final: 0.8308 (tp-100) REVERT: DD 69 THR cc_start: 0.9182 (OUTLIER) cc_final: 0.8922 (p) REVERT: DD 80 ASN cc_start: 0.8908 (OUTLIER) cc_final: 0.8627 (p0) REVERT: DD 112 GLN cc_start: 0.8538 (mp10) cc_final: 0.7952 (mp10) REVERT: DD 355 LYS cc_start: 0.8390 (ptpp) cc_final: 0.7661 (mmtm) REVERT: DE 101 LYS cc_start: 0.8862 (ptmm) cc_final: 0.8292 (ptpp) REVERT: DE 111 MET cc_start: 0.8623 (mmm) cc_final: 0.8187 (mmm) REVERT: DE 196 MET cc_start: 0.3778 (mmm) cc_final: 0.3561 (mmm) REVERT: DE 284 TYR cc_start: 0.7562 (p90) cc_final: 0.6617 (p90) REVERT: DE 295 ASN cc_start: 0.8207 (OUTLIER) cc_final: 0.7867 (p0) REVERT: DE 331 ASP cc_start: 0.8225 (p0) cc_final: 0.8006 (p0) REVERT: DE 364 SER cc_start: 0.8488 (p) cc_final: 0.7969 (t) REVERT: DF 41 ASP cc_start: 0.7539 (p0) cc_final: 0.7279 (p0) REVERT: DF 71 ARG cc_start: 0.7414 (ttp-170) cc_final: 0.6580 (ttt180) REVERT: DF 307 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7191 (mp0) REVERT: DG 199 TYR cc_start: 0.6438 (m-80) cc_final: 0.6172 (m-80) REVERT: DH 50 LEU cc_start: 0.9040 (mm) cc_final: 0.8744 (mp) REVERT: DH 97 ASN cc_start: 0.7946 (m-40) cc_final: 0.7634 (m-40) REVERT: DH 208 TRP cc_start: 0.4066 (m100) cc_final: 0.2097 (m100) REVERT: DH 367 ASP cc_start: 0.7612 (p0) cc_final: 0.6664 (p0) REVERT: DH 370 LYS cc_start: 0.8300 (mmtt) cc_final: 0.8080 (mtpp) REVERT: DH 390 LYS cc_start: 0.8905 (tttt) cc_final: 0.8418 (ttmm) REVERT: DI 16 ASN cc_start: 0.9039 (t0) cc_final: 0.8784 (t0) REVERT: DI 144 MET cc_start: 0.3037 (ptm) cc_final: 0.2087 (ppp) REVERT: DI 267 MET cc_start: 0.5766 (pmm) cc_final: 0.5204 (ppp) REVERT: DI 293 GLN cc_start: 0.6878 (tt0) cc_final: 0.5767 (pm20) REVERT: DI 390 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8751 (ttmm) REVERT: DJ 96 ARG cc_start: 0.7848 (tpp80) cc_final: 0.7626 (tpp80) REVERT: DJ 267 MET cc_start: 0.5701 (tpt) cc_final: 0.5281 (tpt) REVERT: DK 33 LYS cc_start: 0.5812 (ttmm) cc_final: 0.5554 (ttmm) REVERT: DK 36 THR cc_start: 0.8318 (m) cc_final: 0.7602 (p) REVERT: DK 104 GLU cc_start: 0.5389 (OUTLIER) cc_final: 0.4752 (mp0) REVERT: DK 111 MET cc_start: 0.8612 (mmm) cc_final: 0.8386 (mmm) REVERT: DK 144 MET cc_start: 0.3595 (mtt) cc_final: 0.3100 (mmt) REVERT: DK 196 MET cc_start: 0.3715 (mmt) cc_final: 0.2654 (mtm) REVERT: DK 267 MET cc_start: 0.3114 (tpp) cc_final: 0.2726 (ppp) REVERT: DK 345 LEU cc_start: 0.7836 (mp) cc_final: 0.7564 (mt) outliers start: 452 outliers final: 273 residues processed: 3220 average time/residue: 0.9767 time to fit residues: 5436.8883 Evaluate side-chains 3041 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 2744 time to evaluate : 8.868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 125 ASN Chi-restraints excluded: chain C residue 129 VAL Chi-restraints excluded: chain C residue 141 THR Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 129 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 75 VAL Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain J residue 82 SER Chi-restraints excluded: chain J residue 97 ILE Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 244 SER Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 157 VAL Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 249 THR Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 111 THR Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 100 GLN Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 231 VAL Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 106 MET Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain O residue 40 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 42 GLU Chi-restraints excluded: chain Q residue 111 THR Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 242 ILE Chi-restraints excluded: chain R residue 31 THR Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain S residue 259 GLN Chi-restraints excluded: chain T residue 127 GLN Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain U residue 42 GLU Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 97 ILE Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 202 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 55 THR Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 150 ASP Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 74 THR Chi-restraints excluded: chain c residue 80 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 121 ILE Chi-restraints excluded: chain c residue 165 LYS Chi-restraints excluded: chain c residue 231 MET Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 203 SER Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain 5 residue 324 ASN Chi-restraints excluded: chain 7 residue 312 VAL Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 84 LEU Chi-restraints excluded: chain f residue 97 ASP Chi-restraints excluded: chain f residue 124 SER Chi-restraints excluded: chain f residue 125 MET Chi-restraints excluded: chain f residue 128 LYS Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 9 ILE Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 109 SER Chi-restraints excluded: chain h residue 121 THR Chi-restraints excluded: chain h residue 122 VAL Chi-restraints excluded: chain j residue 18 SER Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 107 SER Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 47 SER Chi-restraints excluded: chain o residue 102 MET Chi-restraints excluded: chain o residue 122 VAL Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain p residue 12 SER Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 70 SER Chi-restraints excluded: chain i residue 76 LEU Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 92 GLN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 156 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 43 ASP Chi-restraints excluded: chain W residue 168 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 109 ASP Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 175 LEU Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain X residue 254 LEU Chi-restraints excluded: chain X residue 259 GLN Chi-restraints excluded: chain q residue 79 SER Chi-restraints excluded: chain q residue 83 GLN Chi-restraints excluded: chain q residue 88 VAL Chi-restraints excluded: chain r residue 84 MET Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 92 LEU Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 100 MET Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 92 LEU Chi-restraints excluded: chain DA residue 47 LYS Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 212 THR Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 331 ASP Chi-restraints excluded: chain DA residue 361 LEU Chi-restraints excluded: chain DA residue 364 SER Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 342 VAL Chi-restraints excluded: chain DB residue 390 LYS Chi-restraints excluded: chain DC residue 8 SER Chi-restraints excluded: chain DC residue 65 THR Chi-restraints excluded: chain DC residue 142 THR Chi-restraints excluded: chain DC residue 156 ILE Chi-restraints excluded: chain DC residue 157 ASN Chi-restraints excluded: chain DC residue 201 VAL Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 396 LEU Chi-restraints excluded: chain DD residue 58 THR Chi-restraints excluded: chain DD residue 68 ASN Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 80 ASN Chi-restraints excluded: chain DD residue 137 ILE Chi-restraints excluded: chain DD residue 153 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 97 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 376 ILE Chi-restraints excluded: chain DE residue 398 THR Chi-restraints excluded: chain DF residue 63 ASP Chi-restraints excluded: chain DF residue 68 ASN Chi-restraints excluded: chain DF residue 137 ILE Chi-restraints excluded: chain DF residue 315 ILE Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DF residue 367 ASP Chi-restraints excluded: chain DG residue 41 ASP Chi-restraints excluded: chain DG residue 68 ASN Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 4 SER Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 347 THR Chi-restraints excluded: chain DH residue 395 ILE Chi-restraints excluded: chain DI residue 52 VAL Chi-restraints excluded: chain DI residue 108 LEU Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 390 LYS Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 62 THR Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 69 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 104 GLU Chi-restraints excluded: chain DK residue 331 ASP Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 379 GLN Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 678 optimal weight: 0.9980 chunk 379 optimal weight: 0.9990 chunk 1016 optimal weight: 6.9990 chunk 831 optimal weight: 5.9990 chunk 336 optimal weight: 0.5980 chunk 1223 optimal weight: 1.9990 chunk 1321 optimal weight: 6.9990 chunk 1089 optimal weight: 6.9990 chunk 1213 optimal weight: 8.9990 chunk 417 optimal weight: 6.9990 chunk 981 optimal weight: 3.9990 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN A 196 GLN C 162 GLN D 88 GLN E 28 ASN E 121 GLN F 85 ASN ** F 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 174 ASN G 121 GLN H 121 GLN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 121 GLN L 32 ASN L 162 GLN M 85 ASN M 137 GLN M 235 GLN M 252 GLN M 259 GLN ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 235 GLN N 259 GLN O 83 GLN ** O 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 164 GLN Q 47 GLN Q 252 GLN R 90 ASN R 259 GLN S 47 GLN S 90 ASN S 137 GLN T 104 GLN T 135 GLN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 18 GLN ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN c 116 GLN ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 5 ASN g 113 GLN ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 113 GLN j 115 ASN ** m 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 21 GLN ** o 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 112 ASN i 30 ASN k 32 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN V 16 GLN W 37 GLN X 121 GLN ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 97 GLN r 55 GLN ** r 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 90 ASN s 87 GLN t 90 ASN v 90 ASN DA 105 ASN ** DA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 329 GLN ** DA 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 381 ASN DA 394 GLN DB 68 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 319 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 157 ASN ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 387 GLN ** DE 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 394 GLN DG 5 GLN ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DG 401 ASN DH 23 ASN DH 99 GLN ** DH 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN DH 322 ASN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 338 GLN ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 374 ASN DJ 89 ASN DJ 99 GLN DJ 308 GLN DK 5 GLN Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.2561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 102909 Z= 0.254 Angle : 0.536 9.613 139938 Z= 0.278 Chirality : 0.041 0.239 16520 Planarity : 0.003 0.047 18779 Dihedral : 4.416 72.656 14453 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 10.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 4.55 % Allowed : 15.84 % Favored : 79.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % 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: 13465 helix: 3.61 (0.08), residues: 3499 sheet: -0.54 (0.09), residues: 3113 loop : -0.41 (0.08), residues: 6853 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRPDB 208 HIS 0.006 0.001 HISDJ 194 PHE 0.018 0.001 PHE o 11 TYR 0.024 0.002 TYR X 46 ARG 0.010 0.001 ARG o 104 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3335 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 502 poor density : 2833 time to evaluate : 8.641 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: A 67 GLN cc_start: 0.8607 (mt0) cc_final: 0.8325 (mt0) REVERT: A 85 ASN cc_start: 0.7742 (m-40) cc_final: 0.7497 (t0) REVERT: A 92 SER cc_start: 0.8505 (p) cc_final: 0.8224 (p) REVERT: A 208 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8466 (mt) REVERT: A 233 MET cc_start: 0.7927 (OUTLIER) cc_final: 0.7700 (mtm) REVERT: A 256 LYS cc_start: 0.8329 (OUTLIER) cc_final: 0.8015 (ttmm) REVERT: B 16 GLN cc_start: 0.8152 (tp40) cc_final: 0.7484 (tp40) REVERT: B 45 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8685 (pt) REVERT: B 51 GLN cc_start: 0.8491 (tp40) cc_final: 0.7971 (tp40) REVERT: B 154 ASP cc_start: 0.8982 (p0) cc_final: 0.8550 (p0) REVERT: B 156 VAL cc_start: 0.8973 (OUTLIER) cc_final: 0.8759 (m) REVERT: C 59 GLN cc_start: 0.8422 (mm110) cc_final: 0.8157 (mm-40) REVERT: D 38 ARG cc_start: 0.8847 (ttp-170) cc_final: 0.8545 (ttp-170) REVERT: D 58 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7490 (tm-30) REVERT: D 59 GLN cc_start: 0.8695 (pm20) cc_final: 0.8358 (pm20) REVERT: D 78 GLU cc_start: 0.8572 (pt0) cc_final: 0.8245 (pt0) REVERT: D 123 ASP cc_start: 0.7600 (p0) cc_final: 0.7324 (p0) REVERT: D 137 GLN cc_start: 0.7632 (tp40) cc_final: 0.7376 (tp40) REVERT: D 245 LYS cc_start: 0.8522 (tptt) cc_final: 0.8194 (mmmm) REVERT: E 154 ASP cc_start: 0.7740 (p0) cc_final: 0.7514 (p0) REVERT: E 174 ASN cc_start: 0.8939 (m-40) cc_final: 0.8548 (m-40) REVERT: E 215 TYR cc_start: 0.8491 (m-10) cc_final: 0.8266 (m-10) REVERT: E 245 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.8369 (ttmm) REVERT: F 13 ASP cc_start: 0.8094 (t0) cc_final: 0.7694 (t0) REVERT: F 38 ARG cc_start: 0.8356 (ttp80) cc_final: 0.8085 (ttp80) REVERT: F 78 GLU cc_start: 0.8157 (pt0) cc_final: 0.7730 (pt0) REVERT: F 179 MET cc_start: 0.6916 (ppp) cc_final: 0.6676 (ttp) REVERT: F 215 TYR cc_start: 0.8314 (m-80) cc_final: 0.8000 (m-80) REVERT: F 245 LYS cc_start: 0.8801 (tppt) cc_final: 0.8487 (tptp) REVERT: G 38 ARG cc_start: 0.8243 (ttp-110) cc_final: 0.7967 (ttp80) REVERT: G 106 MET cc_start: 0.7643 (mpp) cc_final: 0.7380 (mpp) REVERT: G 127 GLN cc_start: 0.8402 (mt0) cc_final: 0.8196 (mt0) REVERT: G 153 ARG cc_start: 0.8594 (tpp80) cc_final: 0.8355 (tpp-160) REVERT: G 176 THR cc_start: 0.9402 (OUTLIER) cc_final: 0.9159 (t) REVERT: G 202 ASN cc_start: 0.8880 (OUTLIER) cc_final: 0.8366 (p0) REVERT: G 245 LYS cc_start: 0.9477 (tppp) cc_final: 0.9141 (tppp) REVERT: H 240 TYR cc_start: 0.9010 (t80) cc_final: 0.8736 (t80) REVERT: I 16 GLN cc_start: 0.8325 (tp-100) cc_final: 0.7891 (tp-100) REVERT: I 109 ASP cc_start: 0.8469 (OUTLIER) cc_final: 0.8229 (p0) REVERT: I 194 GLU cc_start: 0.7944 (pm20) cc_final: 0.7106 (pm20) REVERT: I 240 TYR cc_start: 0.9037 (t80) cc_final: 0.8790 (t80) REVERT: J 175 LEU cc_start: 0.8583 (OUTLIER) cc_final: 0.8247 (pp) REVERT: J 231 VAL cc_start: 0.8490 (m) cc_final: 0.8274 (t) REVERT: J 232 ASN cc_start: 0.8480 (m-40) cc_final: 0.8229 (m110) REVERT: J 256 LYS cc_start: 0.8032 (tptp) cc_final: 0.7411 (tptt) REVERT: K 137 GLN cc_start: 0.7340 (tp-100) cc_final: 0.6727 (tm-30) REVERT: K 164 GLN cc_start: 0.8784 (mp10) cc_final: 0.8337 (mp10) REVERT: K 202 ASN cc_start: 0.8620 (OUTLIER) cc_final: 0.8043 (p0) REVERT: K 228 GLU cc_start: 0.7423 (tm-30) cc_final: 0.7184 (tm-30) REVERT: L 179 MET cc_start: 0.8568 (tpp) cc_final: 0.8206 (tpp) REVERT: L 240 TYR cc_start: 0.9020 (t80) cc_final: 0.8478 (t80) REVERT: N 36 ARG cc_start: 0.8107 (tmm-80) cc_final: 0.7758 (ptm-80) REVERT: N 38 ARG cc_start: 0.8536 (ttp80) cc_final: 0.8229 (ttp80) REVERT: N 86 LEU cc_start: 0.9215 (mp) cc_final: 0.8863 (mt) REVERT: N 202 ASN cc_start: 0.8398 (OUTLIER) cc_final: 0.7975 (p0) REVERT: O 117 ASP cc_start: 0.8005 (t0) cc_final: 0.7776 (t0) REVERT: O 241 GLU cc_start: 0.6530 (OUTLIER) cc_final: 0.5531 (tp30) REVERT: O 255 GLN cc_start: 0.8884 (tm-30) cc_final: 0.8428 (tm-30) REVERT: P 9 LYS cc_start: 0.8335 (ttmt) cc_final: 0.8098 (ttmt) REVERT: P 256 LYS cc_start: 0.9168 (tppt) cc_final: 0.8817 (tptp) REVERT: Q 88 GLN cc_start: 0.8404 (tt0) cc_final: 0.8162 (tt0) REVERT: Q 148 SER cc_start: 0.8568 (p) cc_final: 0.8126 (p) REVERT: R 13 ASP cc_start: 0.8151 (t70) cc_final: 0.7788 (t0) REVERT: R 43 ASP cc_start: 0.8862 (OUTLIER) cc_final: 0.8288 (p0) REVERT: R 123 ASP cc_start: 0.8177 (p0) cc_final: 0.7947 (p0) REVERT: R 240 TYR cc_start: 0.9327 (t80) cc_final: 0.8942 (t80) REVERT: S 5 LEU cc_start: 0.8677 (mp) cc_final: 0.8426 (mt) REVERT: S 43 ASP cc_start: 0.8310 (p0) cc_final: 0.8005 (p0) REVERT: S 194 GLU cc_start: 0.8211 (pp20) cc_final: 0.7772 (pp20) REVERT: T 90 ASN cc_start: 0.8727 (t0) cc_final: 0.8333 (t0) REVERT: T 98 LYS cc_start: 0.8567 (ttmt) cc_final: 0.8305 (ttpt) REVERT: T 185 GLU cc_start: 0.8175 (tm-30) cc_final: 0.7422 (tm-30) REVERT: T 189 GLU cc_start: 0.7083 (tp30) cc_final: 0.6798 (tp30) REVERT: T 203 GLU cc_start: 0.7549 (pp20) cc_final: 0.7258 (pp20) REVERT: T 259 GLN cc_start: 0.7879 (tm-30) cc_final: 0.7622 (tm-30) REVERT: U 9 LYS cc_start: 0.8703 (ttmm) cc_final: 0.8284 (ttmt) REVERT: a 85 ASP cc_start: 0.7157 (p0) cc_final: 0.6914 (p0) REVERT: a 202 MET cc_start: 0.7691 (OUTLIER) cc_final: 0.7440 (ptp) REVERT: a 215 GLU cc_start: 0.7495 (tp30) cc_final: 0.7060 (tp30) REVERT: a 246 GLN cc_start: 0.7848 (tm-30) cc_final: 0.7564 (tm-30) REVERT: b 14 GLN cc_start: 0.8890 (OUTLIER) cc_final: 0.8419 (mp10) REVERT: b 50 SER cc_start: 0.7928 (t) cc_final: 0.7612 (m) REVERT: b 65 ASP cc_start: 0.8376 (p0) cc_final: 0.8088 (p0) REVERT: b 217 MET cc_start: 0.8486 (mmm) cc_final: 0.8264 (mmm) REVERT: b 229 MET cc_start: 0.8418 (tpp) cc_final: 0.8202 (tpp) REVERT: c 79 ASP cc_start: 0.7285 (m-30) cc_final: 0.6645 (m-30) REVERT: c 176 ASP cc_start: 0.8312 (p0) cc_final: 0.8057 (p0) REVERT: c 230 GLN cc_start: 0.9087 (mp10) cc_final: 0.8479 (mp10) REVERT: c 231 MET cc_start: 0.8285 (OUTLIER) cc_final: 0.7675 (mpp) REVERT: c 243 ARG cc_start: 0.8249 (ttm-80) cc_final: 0.7920 (ttm-80) REVERT: d 219 ASP cc_start: 0.8076 (m-30) cc_final: 0.7655 (m-30) REVERT: d 243 ARG cc_start: 0.7539 (ttm110) cc_final: 0.7194 (ttm110) REVERT: d 245 ASN cc_start: 0.7999 (p0) cc_final: 0.7445 (p0) REVERT: d 250 MET cc_start: 0.7549 (mmp) cc_final: 0.7321 (mmp) REVERT: e 65 ASP cc_start: 0.8432 (p0) cc_final: 0.8222 (p0) REVERT: e 85 ASP cc_start: 0.8378 (p0) cc_final: 0.8171 (p0) REVERT: e 220 MET cc_start: 0.7997 (mtm) cc_final: 0.7534 (mtm) REVERT: e 246 GLN cc_start: 0.8301 (pp30) cc_final: 0.7991 (pp30) REVERT: f 112 TYR cc_start: 0.8941 (t80) cc_final: 0.8693 (t80) REVERT: g 30 ASN cc_start: 0.8968 (m-40) cc_final: 0.8755 (m-40) REVERT: g 74 GLU cc_start: 0.7263 (mm-30) cc_final: 0.6905 (mm-30) REVERT: g 128 LYS cc_start: 0.9041 (tptm) cc_final: 0.8819 (ttmt) REVERT: h 30 ASN cc_start: 0.9079 (m110) cc_final: 0.8721 (m-40) REVERT: h 45 LYS cc_start: 0.9109 (ptpt) cc_final: 0.8287 (ptpt) REVERT: j 45 LYS cc_start: 0.8750 (ptpp) cc_final: 0.8360 (ptpp) REVERT: j 79 GLU cc_start: 0.7704 (pp20) cc_final: 0.6939 (pp20) REVERT: j 82 ASN cc_start: 0.8160 (m-40) cc_final: 0.7789 (m-40) REVERT: j 93 MET cc_start: 0.9029 (mmt) cc_final: 0.8679 (mmt) REVERT: j 102 MET cc_start: 0.8805 (mmm) cc_final: 0.8570 (mmm) REVERT: j 117 GLU cc_start: 0.8931 (tp30) cc_final: 0.8307 (tp30) REVERT: j 121 THR cc_start: 0.9065 (m) cc_final: 0.8674 (m) REVERT: l 48 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7933 (mm-30) REVERT: l 50 LYS cc_start: 0.8679 (mmtp) cc_final: 0.8452 (mmtt) REVERT: l 114 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8680 (mt) REVERT: l 132 ASN cc_start: 0.9085 (OUTLIER) cc_final: 0.8804 (t0) REVERT: m 29 ASN cc_start: 0.9107 (p0) cc_final: 0.8405 (p0) REVERT: m 96 ASP cc_start: 0.7929 (p0) cc_final: 0.7642 (p0) REVERT: m 104 ARG cc_start: 0.8046 (mtp85) cc_final: 0.7705 (ttm110) REVERT: m 131 MET cc_start: 0.8866 (tpp) cc_final: 0.8613 (tpt) REVERT: o 12 GLN cc_start: 0.8665 (tp40) cc_final: 0.8405 (tp40) REVERT: o 111 ASP cc_start: 0.8608 (t0) cc_final: 0.8310 (t0) REVERT: o 115 LYS cc_start: 0.9371 (mmmm) cc_final: 0.9141 (mmmm) REVERT: o 126 GLN cc_start: 0.9309 (tm-30) cc_final: 0.8749 (tm-30) REVERT: p 30 ASN cc_start: 0.8944 (OUTLIER) cc_final: 0.8740 (t0) REVERT: p 46 GLN cc_start: 0.8415 (mm-40) cc_final: 0.7943 (mm110) REVERT: p 74 GLU cc_start: 0.7149 (tm-30) cc_final: 0.6842 (tm-30) REVERT: p 124 SER cc_start: 0.9406 (m) cc_final: 0.8930 (t) REVERT: p 128 LYS cc_start: 0.9231 (mttp) cc_final: 0.9010 (mttp) REVERT: i 52 ASP cc_start: 0.8640 (p0) cc_final: 0.8432 (p0) REVERT: i 78 TYR cc_start: 0.8597 (t80) cc_final: 0.8151 (t80) REVERT: i 101 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7059 (mp0) REVERT: i 113 GLN cc_start: 0.8550 (mt0) cc_final: 0.8333 (mt0) REVERT: k 13 GLN cc_start: 0.8324 (mt0) cc_final: 0.7891 (mt0) REVERT: k 24 GLU cc_start: 0.8601 (tm-30) cc_final: 0.8324 (tm-30) REVERT: k 41 ARG cc_start: 0.8721 (mmm-85) cc_final: 0.8414 (mmm-85) REVERT: k 98 ASN cc_start: 0.8933 (t0) cc_final: 0.8663 (t0) REVERT: n 14 GLU cc_start: 0.7368 (mm-30) cc_final: 0.7147 (mm-30) REVERT: n 17 ASN cc_start: 0.8784 (t0) cc_final: 0.8578 (t0) REVERT: n 18 LEU cc_start: 0.9199 (tp) cc_final: 0.8954 (tt) REVERT: n 32 ASN cc_start: 0.8910 (t0) cc_final: 0.8706 (t0) REVERT: n 87 TYR cc_start: 0.9015 (m-80) cc_final: 0.8535 (m-10) REVERT: V 38 ARG cc_start: 0.8462 (ttp-110) cc_final: 0.8247 (ttp-110) REVERT: V 175 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8321 (pp) REVERT: V 228 GLU cc_start: 0.7422 (pp20) cc_final: 0.7212 (pp20) REVERT: W 123 ASP cc_start: 0.7822 (p0) cc_final: 0.7508 (p0) REVERT: W 127 GLN cc_start: 0.8065 (mt0) cc_final: 0.7849 (pt0) REVERT: W 255 GLN cc_start: 0.8021 (tm-30) cc_final: 0.7654 (tm-30) REVERT: X 94 ASP cc_start: 0.8305 (m-30) cc_final: 0.8075 (m-30) REVERT: X 100 GLN cc_start: 0.8271 (mp10) cc_final: 0.7995 (pt0) REVERT: X 125 ASN cc_start: 0.8604 (t0) cc_final: 0.8339 (t0) REVERT: X 173 LEU cc_start: 0.9184 (tp) cc_final: 0.8903 (tt) REVERT: X 202 ASN cc_start: 0.8169 (t0) cc_final: 0.7772 (t0) REVERT: X 215 TYR cc_start: 0.8358 (m-10) cc_final: 0.7820 (m-10) REVERT: X 255 GLN cc_start: 0.8692 (tt0) cc_final: 0.8147 (tm-30) REVERT: q 70 ASP cc_start: 0.8192 (p0) cc_final: 0.7568 (p0) REVERT: q 74 ASP cc_start: 0.8387 (m-30) cc_final: 0.8089 (m-30) REVERT: q 77 LYS cc_start: 0.8437 (mttt) cc_final: 0.8209 (mttt) REVERT: q 86 ILE cc_start: 0.9092 (pt) cc_final: 0.8652 (pt) REVERT: q 89 ARG cc_start: 0.8700 (ttp-170) cc_final: 0.8366 (tmm-80) REVERT: q 90 ASN cc_start: 0.7999 (m-40) cc_final: 0.7375 (m-40) REVERT: q 91 LYS cc_start: 0.8957 (mmtt) cc_final: 0.8136 (tttt) REVERT: r 39 HIS cc_start: 0.6824 (t-90) cc_final: 0.6369 (m-70) REVERT: r 43 ASP cc_start: 0.7160 (m-30) cc_final: 0.6959 (m-30) REVERT: r 82 MET cc_start: 0.8686 (tpt) cc_final: 0.8459 (tpt) REVERT: r 102 MET cc_start: 0.6890 (tpp) cc_final: 0.6444 (tpp) REVERT: s 74 ASP cc_start: 0.8066 (t70) cc_final: 0.7779 (t0) REVERT: s 83 GLN cc_start: 0.8867 (tp40) cc_final: 0.8472 (tp40) REVERT: s 86 ILE cc_start: 0.9168 (OUTLIER) cc_final: 0.8609 (pt) REVERT: s 91 LYS cc_start: 0.9199 (tppt) cc_final: 0.8947 (mmtt) REVERT: s 102 MET cc_start: 0.7438 (ppp) cc_final: 0.6509 (ppp) REVERT: t 55 GLN cc_start: 0.9135 (tt0) cc_final: 0.8881 (tt0) REVERT: t 74 ASP cc_start: 0.8289 (m-30) cc_final: 0.7922 (m-30) REVERT: t 84 MET cc_start: 0.8717 (ttm) cc_final: 0.8390 (ttp) REVERT: t 91 LYS cc_start: 0.9115 (tppt) cc_final: 0.7724 (tttt) REVERT: u 83 GLN cc_start: 0.8881 (tm-30) cc_final: 0.8479 (tp40) REVERT: u 91 LYS cc_start: 0.9440 (tppt) cc_final: 0.8230 (tttt) REVERT: u 97 GLN cc_start: 0.8772 (tp-100) cc_final: 0.8466 (tp-100) REVERT: u 98 GLU cc_start: 0.8700 (tm-30) cc_final: 0.8426 (tm-30) REVERT: u 100 MET cc_start: 0.8551 (OUTLIER) cc_final: 0.8212 (ttt) REVERT: DA 74 ASP cc_start: 0.8057 (p0) cc_final: 0.7643 (p0) REVERT: DA 79 GLN cc_start: 0.8223 (mm-40) cc_final: 0.7833 (mp10) REVERT: DA 114 MET cc_start: 0.7973 (mpp) cc_final: 0.7418 (mpp) REVERT: DA 181 LYS cc_start: 0.2793 (ttmt) cc_final: 0.2470 (tmmt) REVERT: DA 370 LYS cc_start: 0.8631 (OUTLIER) cc_final: 0.8328 (mttm) REVERT: DA 371 GLU cc_start: 0.8500 (OUTLIER) cc_final: 0.7726 (mp0) REVERT: DB 77 ILE cc_start: 0.9051 (mp) cc_final: 0.8641 (mp) REVERT: DB 94 TYR cc_start: 0.9095 (m-80) cc_final: 0.8580 (m-80) REVERT: DB 267 MET cc_start: 0.7453 (tpp) cc_final: 0.6794 (pmm) REVERT: DC 79 GLN cc_start: 0.7922 (mm-40) cc_final: 0.7530 (mm110) REVERT: DC 115 GLN cc_start: 0.8062 (mp10) cc_final: 0.7724 (mp10) REVERT: DC 200 PHE cc_start: 0.6311 (m-80) cc_final: 0.5861 (m-80) REVERT: DC 201 VAL cc_start: 0.2644 (OUTLIER) cc_final: 0.2421 (m) REVERT: DC 208 TRP cc_start: 0.5456 (m100) cc_final: 0.4966 (m100) REVERT: DC 267 MET cc_start: 0.6751 (ppp) cc_final: 0.6292 (tmm) REVERT: DC 309 GLU cc_start: 0.8285 (mt-10) cc_final: 0.7144 (mm-30) REVERT: DC 392 GLN cc_start: 0.8863 (tp40) cc_final: 0.8313 (tp-100) REVERT: DD 80 ASN cc_start: 0.8905 (OUTLIER) cc_final: 0.8644 (p0) REVERT: DD 112 GLN cc_start: 0.8708 (mp10) cc_final: 0.8502 (mp10) REVERT: DD 217 ASP cc_start: 0.0663 (OUTLIER) cc_final: 0.0359 (m-30) REVERT: DE 101 LYS cc_start: 0.8883 (ptmm) cc_final: 0.8297 (ptpp) REVERT: DE 111 MET cc_start: 0.8611 (mmm) cc_final: 0.8153 (mmm) REVERT: DE 295 ASN cc_start: 0.8437 (OUTLIER) cc_final: 0.8100 (p0) REVERT: DE 331 ASP cc_start: 0.8091 (p0) cc_final: 0.7891 (p0) REVERT: DE 364 SER cc_start: 0.8529 (p) cc_final: 0.7973 (t) REVERT: DF 41 ASP cc_start: 0.7608 (p0) cc_final: 0.7291 (p0) REVERT: DF 144 MET cc_start: 0.2843 (ptt) cc_final: 0.2600 (ptt) REVERT: DF 307 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7183 (mp0) REVERT: DF 395 ILE cc_start: 0.8968 (tt) cc_final: 0.8761 (tt) REVERT: DG 199 TYR cc_start: 0.6299 (m-80) cc_final: 0.6094 (m-80) REVERT: DG 331 ASP cc_start: 0.8392 (p0) cc_final: 0.7932 (p0) REVERT: DH 50 LEU cc_start: 0.8989 (mm) cc_final: 0.8694 (mp) REVERT: DH 97 ASN cc_start: 0.8016 (m-40) cc_final: 0.7435 (m-40) REVERT: DH 208 TRP cc_start: 0.4061 (m100) cc_final: 0.3077 (m100) REVERT: DH 367 ASP cc_start: 0.7479 (p0) cc_final: 0.6547 (p0) REVERT: DH 370 LYS cc_start: 0.8225 (mmtt) cc_final: 0.7998 (mtpp) REVERT: DH 390 LYS cc_start: 0.8953 (tttt) cc_final: 0.8464 (ttmm) REVERT: DI 16 ASN cc_start: 0.9094 (t0) cc_final: 0.8863 (t0) REVERT: DI 144 MET cc_start: 0.3251 (ptm) cc_final: 0.2235 (ppp) REVERT: DI 267 MET cc_start: 0.5832 (pmm) cc_final: 0.5348 (ppp) REVERT: DI 390 LYS cc_start: 0.9084 (ttmt) cc_final: 0.8828 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8910 (mtmm) cc_final: 0.8596 (mtpt) REVERT: DJ 267 MET cc_start: 0.5773 (tpt) cc_final: 0.5314 (tpt) REVERT: DK 36 THR cc_start: 0.8289 (m) cc_final: 0.7828 (p) REVERT: DK 93 PHE cc_start: 0.6766 (m-10) cc_final: 0.6433 (m-10) REVERT: DK 104 GLU cc_start: 0.5930 (OUTLIER) cc_final: 0.5019 (mm-30) REVERT: DK 111 MET cc_start: 0.8655 (mmm) cc_final: 0.8405 (mmm) REVERT: DK 144 MET cc_start: 0.3376 (mtt) cc_final: 0.2939 (mmt) REVERT: DK 196 MET cc_start: 0.3911 (mmt) cc_final: 0.3070 (mtm) REVERT: DK 267 MET cc_start: 0.3125 (tpp) cc_final: 0.2732 (ppp) REVERT: DK 345 LEU cc_start: 0.7861 (mp) cc_final: 0.7581 (mt) outliers start: 502 outliers final: 346 residues processed: 3123 average time/residue: 0.9322 time to fit residues: 5024.3711 Evaluate side-chains 3076 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 2699 time to evaluate : 8.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 251 ASP Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 92 SER Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 125 ASN Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 242 ILE Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 60 THR Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain F residue 92 SER Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 176 THR Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 185 GLU Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain I residue 228 GLU Chi-restraints excluded: chain J residue 82 SER Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 244 SER Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 253 MET Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 100 GLN Chi-restraints excluded: chain M residue 135 GLN Chi-restraints excluded: chain M residue 137 GLN Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 193 ILE Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 20 ASP Chi-restraints excluded: chain O residue 40 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 202 ASN Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 13 ASP Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 111 THR Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 242 ILE Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 115 THR Chi-restraints excluded: chain R residue 147 LEU Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 230 LEU Chi-restraints excluded: chain R residue 233 MET Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain S residue 259 GLN Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain T residue 202 ASN Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain U residue 42 GLU Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 97 ILE Chi-restraints excluded: chain U residue 149 ILE Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 241 GLU Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 202 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 129 VAL Chi-restraints excluded: chain b residue 150 ASP Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 74 THR Chi-restraints excluded: chain c residue 80 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 121 ILE Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 LYS Chi-restraints excluded: chain c residue 186 GLN Chi-restraints excluded: chain c residue 231 MET Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 198 SER Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 176 ASP Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain 5 residue 330 THR Chi-restraints excluded: chain 6 residue 312 VAL Chi-restraints excluded: chain 9 residue 312 VAL Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 84 LEU Chi-restraints excluded: chain f residue 97 ASP Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 125 MET Chi-restraints excluded: chain f residue 128 LYS Chi-restraints excluded: chain g residue 9 ILE Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 70 SER Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 109 SER Chi-restraints excluded: chain h residue 122 VAL Chi-restraints excluded: chain h residue 131 THR Chi-restraints excluded: chain j residue 18 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 107 SER Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain j residue 128 LYS Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 24 GLU Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 128 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 47 SER Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain p residue 12 SER Chi-restraints excluded: chain p residue 30 ASN Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain p residue 84 LEU Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 76 LEU Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 93 MET Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 92 GLN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 160 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 2 ILE Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 168 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 109 ASP Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 194 GLU Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain X residue 259 GLN Chi-restraints excluded: chain q residue 88 VAL Chi-restraints excluded: chain q residue 92 LEU Chi-restraints excluded: chain r residue 84 MET Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 92 LEU Chi-restraints excluded: chain t residue 58 LYS Chi-restraints excluded: chain t residue 61 LEU Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 80 VAL Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 100 MET Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 92 LEU Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 58 THR Chi-restraints excluded: chain DA residue 105 ASN Chi-restraints excluded: chain DA residue 196 MET Chi-restraints excluded: chain DA residue 212 THR Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 364 SER Chi-restraints excluded: chain DA residue 370 LYS Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 294 ILE Chi-restraints excluded: chain DC residue 8 SER Chi-restraints excluded: chain DC residue 36 THR Chi-restraints excluded: chain DC residue 65 THR Chi-restraints excluded: chain DC residue 142 THR Chi-restraints excluded: chain DC residue 143 LEU Chi-restraints excluded: chain DC residue 157 ASN Chi-restraints excluded: chain DC residue 201 VAL Chi-restraints excluded: chain DC residue 229 THR Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DD residue 58 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 80 ASN Chi-restraints excluded: chain DD residue 153 SER Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 369 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 279 THR Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DE residue 398 THR Chi-restraints excluded: chain DF residue 63 ASP Chi-restraints excluded: chain DF residue 137 ILE Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DF residue 367 ASP Chi-restraints excluded: chain DG residue 41 ASP Chi-restraints excluded: chain DG residue 144 MET Chi-restraints excluded: chain DG residue 295 ASN Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 58 THR Chi-restraints excluded: chain DH residue 198 VAL Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 337 THR Chi-restraints excluded: chain DH residue 347 THR Chi-restraints excluded: chain DH residue 395 ILE Chi-restraints excluded: chain DI residue 52 VAL Chi-restraints excluded: chain DI residue 108 LEU Chi-restraints excluded: chain DI residue 137 ILE Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 395 ILE Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 332 ASN Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 69 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 104 GLU Chi-restraints excluded: chain DK residue 150 THR Chi-restraints excluded: chain DK residue 173 SER Chi-restraints excluded: chain DK residue 332 ASN Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 379 GLN Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 1208 optimal weight: 0.0170 chunk 919 optimal weight: 20.0000 chunk 635 optimal weight: 7.9990 chunk 135 optimal weight: 0.0670 chunk 583 optimal weight: 2.9990 chunk 821 optimal weight: 1.9990 chunk 1227 optimal weight: 5.9990 chunk 1300 optimal weight: 6.9990 chunk 641 optimal weight: 3.9990 chunk 1163 optimal weight: 2.9990 chunk 350 optimal weight: 6.9990 overall best weight: 1.6162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN A 196 GLN E 28 ASN ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 255 GLN G 121 GLN H 121 GLN I 252 GLN J 67 GLN K 121 GLN K 137 GLN L 162 GLN L 169 GLN M 137 GLN M 252 GLN ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 235 GLN ** N 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 235 GLN ** O 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 164 GLN R 90 ASN R 259 GLN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN c 83 GLN c 116 GLN ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 324 ASN g 113 GLN ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 115 ASN l 17 ASN l 21 GLN l 92 GLN ** m 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 21 GLN ** o 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 108 GLN i 50 GLN i 115 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 97 GLN r 83 GLN r 90 ASN ** t 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 90 ASN u 55 GLN DA 105 ASN DA 329 GLN DA 381 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 129 GLN DB 319 ASN DB 352 ASN DC 319 ASN DC 322 ASN DC 387 GLN DE 79 GLN ** DE 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 97 ASN DE 99 GLN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 394 GLN DG 112 GLN ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DG 280 ASN DG 401 ASN ** DH 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN DH 314 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 374 ASN DJ 80 ASN DJ 268 GLN DJ 314 GLN DJ 401 ASN DK 213 HIS Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8300 moved from start: 0.2863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 102909 Z= 0.241 Angle : 0.529 10.762 139938 Z= 0.273 Chirality : 0.041 0.233 16520 Planarity : 0.003 0.041 18779 Dihedral : 4.359 72.356 14440 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 9.82 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.12 % Favored : 95.87 % Rotamer: Outliers : 5.00 % Allowed : 16.73 % Favored : 78.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.07), residues: 13465 helix: 3.67 (0.08), residues: 3494 sheet: -0.55 (0.09), residues: 3100 loop : -0.42 (0.08), residues: 6871 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRPDB 208 HIS 0.004 0.001 HISDJ 194 PHE 0.024 0.001 PHE k 11 TYR 0.023 0.001 TYRDD 178 ARG 0.008 0.001 ARG F 36 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3349 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 551 poor density : 2798 time to evaluate : 8.787 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: A 78 GLU cc_start: 0.8485 (pm20) cc_final: 0.8147 (pm20) REVERT: A 85 ASN cc_start: 0.7827 (m-40) cc_final: 0.7582 (t0) REVERT: A 92 SER cc_start: 0.8530 (p) cc_final: 0.8244 (p) REVERT: A 123 ASP cc_start: 0.8354 (p0) cc_final: 0.7810 (p0) REVERT: A 127 GLN cc_start: 0.7935 (mp10) cc_final: 0.7413 (mp10) REVERT: A 208 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8427 (mm) REVERT: A 225 ASN cc_start: 0.8593 (t0) cc_final: 0.8107 (t0) REVERT: A 233 MET cc_start: 0.8005 (OUTLIER) cc_final: 0.7802 (mtm) REVERT: A 256 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8176 (ttmm) REVERT: B 16 GLN cc_start: 0.8062 (tp40) cc_final: 0.7538 (tp40) REVERT: B 45 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8671 (pt) REVERT: B 51 GLN cc_start: 0.8544 (tp40) cc_final: 0.7988 (tp40) REVERT: B 154 ASP cc_start: 0.8991 (p0) cc_final: 0.8557 (p0) REVERT: B 156 VAL cc_start: 0.8917 (OUTLIER) cc_final: 0.8671 (m) REVERT: B 232 ASN cc_start: 0.8655 (m-40) cc_final: 0.8216 (m-40) REVERT: C 215 TYR cc_start: 0.8991 (m-80) cc_final: 0.8729 (m-80) REVERT: D 38 ARG cc_start: 0.8835 (ttp-170) cc_final: 0.8487 (ttp-170) REVERT: D 58 GLU cc_start: 0.7908 (tm-30) cc_final: 0.7519 (tm-30) REVERT: D 59 GLN cc_start: 0.8720 (pm20) cc_final: 0.8216 (pm20) REVERT: D 78 GLU cc_start: 0.8629 (pt0) cc_final: 0.8306 (pt0) REVERT: D 123 ASP cc_start: 0.7564 (p0) cc_final: 0.7343 (p0) REVERT: D 209 ASN cc_start: 0.8634 (m110) cc_final: 0.8392 (t0) REVERT: D 245 LYS cc_start: 0.8532 (tptt) cc_final: 0.8189 (mmmm) REVERT: E 154 ASP cc_start: 0.7746 (p0) cc_final: 0.7518 (p0) REVERT: E 215 TYR cc_start: 0.8492 (m-10) cc_final: 0.8264 (m-10) REVERT: F 13 ASP cc_start: 0.8100 (t0) cc_final: 0.7713 (t0) REVERT: F 38 ARG cc_start: 0.8365 (ttp80) cc_final: 0.8136 (ttp80) REVERT: F 42 GLU cc_start: 0.6970 (tp30) cc_final: 0.6739 (tp30) REVERT: F 78 GLU cc_start: 0.8186 (pt0) cc_final: 0.7759 (pt0) REVERT: F 179 MET cc_start: 0.6957 (ppp) cc_final: 0.6754 (ttp) REVERT: F 215 TYR cc_start: 0.8294 (m-80) cc_final: 0.8002 (m-80) REVERT: F 245 LYS cc_start: 0.8854 (tppt) cc_final: 0.8532 (tptp) REVERT: G 38 ARG cc_start: 0.8215 (ttp-110) cc_final: 0.7877 (ttp80) REVERT: G 153 ARG cc_start: 0.8591 (tpp80) cc_final: 0.8376 (tpp-160) REVERT: G 202 ASN cc_start: 0.8886 (OUTLIER) cc_final: 0.8377 (p0) REVERT: G 245 LYS cc_start: 0.9479 (tppp) cc_final: 0.9165 (tppp) REVERT: I 109 ASP cc_start: 0.8589 (OUTLIER) cc_final: 0.8353 (p0) REVERT: I 153 ARG cc_start: 0.8415 (tpp80) cc_final: 0.7986 (tpp80) REVERT: I 194 GLU cc_start: 0.8003 (pm20) cc_final: 0.7138 (pm20) REVERT: I 240 TYR cc_start: 0.9070 (t80) cc_final: 0.8765 (t80) REVERT: J 175 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8194 (pp) REVERT: J 253 MET cc_start: 0.8936 (ttm) cc_final: 0.8454 (mtp) REVERT: J 256 LYS cc_start: 0.8136 (tptp) cc_final: 0.7586 (tptt) REVERT: K 137 GLN cc_start: 0.7388 (tp40) cc_final: 0.6779 (tm-30) REVERT: K 202 ASN cc_start: 0.8618 (OUTLIER) cc_final: 0.8060 (p0) REVERT: L 25 ASN cc_start: 0.8895 (OUTLIER) cc_final: 0.8546 (m110) REVERT: L 179 MET cc_start: 0.8566 (tpp) cc_final: 0.8213 (tpp) REVERT: L 181 ASP cc_start: 0.8770 (OUTLIER) cc_final: 0.8467 (p0) REVERT: L 240 TYR cc_start: 0.9004 (t80) cc_final: 0.8438 (t80) REVERT: M 179 MET cc_start: 0.8010 (tpp) cc_final: 0.7808 (tpp) REVERT: N 36 ARG cc_start: 0.8162 (tmm-80) cc_final: 0.7791 (ptm-80) REVERT: N 38 ARG cc_start: 0.8506 (ttp80) cc_final: 0.8246 (ttp80) REVERT: N 86 LEU cc_start: 0.9197 (mp) cc_final: 0.8985 (mt) REVERT: N 202 ASN cc_start: 0.8423 (OUTLIER) cc_final: 0.7992 (p0) REVERT: N 259 GLN cc_start: 0.7843 (mm-40) cc_final: 0.7474 (mm110) REVERT: O 241 GLU cc_start: 0.6521 (OUTLIER) cc_final: 0.5531 (tp30) REVERT: O 255 GLN cc_start: 0.8888 (tm-30) cc_final: 0.8393 (tm-30) REVERT: P 9 LYS cc_start: 0.8322 (ttmt) cc_final: 0.8045 (ttmt) REVERT: P 256 LYS cc_start: 0.9149 (tppt) cc_final: 0.8777 (tptp) REVERT: Q 50 ARG cc_start: 0.7171 (tpp-160) cc_final: 0.6823 (tpm170) REVERT: Q 51 GLN cc_start: 0.8240 (mt0) cc_final: 0.7424 (mp10) REVERT: Q 88 GLN cc_start: 0.8388 (tt0) cc_final: 0.8174 (tt0) REVERT: Q 148 SER cc_start: 0.8645 (p) cc_final: 0.8226 (p) REVERT: Q 203 GLU cc_start: 0.7974 (tp30) cc_final: 0.7726 (tp30) REVERT: R 13 ASP cc_start: 0.8225 (t70) cc_final: 0.7801 (t0) REVERT: R 43 ASP cc_start: 0.8848 (OUTLIER) cc_final: 0.8321 (p0) REVERT: R 123 ASP cc_start: 0.8237 (p0) cc_final: 0.8012 (p0) REVERT: R 241 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7954 (mt-10) REVERT: S 5 LEU cc_start: 0.8720 (mp) cc_final: 0.8498 (mt) REVERT: S 43 ASP cc_start: 0.8376 (p0) cc_final: 0.8054 (p0) REVERT: S 194 GLU cc_start: 0.8235 (pp20) cc_final: 0.7785 (pp20) REVERT: T 90 ASN cc_start: 0.8701 (t0) cc_final: 0.8275 (t0) REVERT: T 98 LYS cc_start: 0.8584 (ttmt) cc_final: 0.8297 (ttpt) REVERT: T 185 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7325 (tm-30) REVERT: T 203 GLU cc_start: 0.7578 (pp20) cc_final: 0.7265 (pp20) REVERT: T 259 GLN cc_start: 0.7912 (tm-30) cc_final: 0.7636 (tm-30) REVERT: U 9 LYS cc_start: 0.8738 (ttmm) cc_final: 0.8282 (ttmt) REVERT: a 202 MET cc_start: 0.7649 (OUTLIER) cc_final: 0.7435 (ptp) REVERT: a 215 GLU cc_start: 0.7467 (tp30) cc_final: 0.7114 (tp30) REVERT: a 246 GLN cc_start: 0.7884 (tm-30) cc_final: 0.7518 (tm-30) REVERT: b 65 ASP cc_start: 0.8348 (p0) cc_final: 0.8077 (p0) REVERT: c 79 ASP cc_start: 0.7448 (m-30) cc_final: 0.6880 (m-30) REVERT: c 170 GLU cc_start: 0.7753 (pm20) cc_final: 0.7495 (pm20) REVERT: c 230 GLN cc_start: 0.9093 (mp10) cc_final: 0.8635 (mp10) REVERT: c 231 MET cc_start: 0.8390 (OUTLIER) cc_final: 0.7752 (mpp) REVERT: c 243 ARG cc_start: 0.8250 (ttm-80) cc_final: 0.7896 (ttm-80) REVERT: d 106 GLN cc_start: 0.8364 (mm110) cc_final: 0.8009 (mm110) REVERT: d 188 GLU cc_start: 0.8444 (tm-30) cc_final: 0.8212 (tm-30) REVERT: d 243 ARG cc_start: 0.7452 (ttm110) cc_final: 0.7186 (ttm110) REVERT: e 65 ASP cc_start: 0.8482 (p0) cc_final: 0.8212 (p0) REVERT: e 215 GLU cc_start: 0.7550 (tp30) cc_final: 0.7341 (tp30) REVERT: e 220 MET cc_start: 0.8036 (mtm) cc_final: 0.7613 (mtm) REVERT: e 246 GLN cc_start: 0.8343 (pp30) cc_final: 0.8001 (pp30) REVERT: f 112 TYR cc_start: 0.9006 (t80) cc_final: 0.8711 (t80) REVERT: g 45 LYS cc_start: 0.8956 (ptpp) cc_final: 0.8746 (pttm) REVERT: g 126 MET cc_start: 0.8277 (tpp) cc_final: 0.8062 (tpp) REVERT: g 128 LYS cc_start: 0.9053 (tptm) cc_final: 0.8799 (ttmt) REVERT: h 30 ASN cc_start: 0.9049 (m110) cc_final: 0.8752 (m-40) REVERT: h 45 LYS cc_start: 0.9064 (ptpt) cc_final: 0.8463 (ptpt) REVERT: h 46 GLN cc_start: 0.7936 (mm-40) cc_final: 0.7719 (mm-40) REVERT: j 69 GLU cc_start: 0.7446 (mm-30) cc_final: 0.7072 (tp30) REVERT: j 75 LYS cc_start: 0.8756 (mtmt) cc_final: 0.8550 (ptpp) REVERT: j 82 ASN cc_start: 0.8183 (m-40) cc_final: 0.7746 (m-40) REVERT: j 93 MET cc_start: 0.9006 (mmt) cc_final: 0.8722 (mmt) REVERT: j 115 ASN cc_start: 0.8787 (m-40) cc_final: 0.8524 (m110) REVERT: j 117 GLU cc_start: 0.8912 (tp30) cc_final: 0.8262 (tp30) REVERT: j 121 THR cc_start: 0.9009 (m) cc_final: 0.8556 (m) REVERT: l 114 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8676 (mt) REVERT: l 132 ASN cc_start: 0.9092 (OUTLIER) cc_final: 0.8530 (t0) REVERT: m 29 ASN cc_start: 0.9134 (p0) cc_final: 0.8392 (p0) REVERT: m 96 ASP cc_start: 0.7954 (p0) cc_final: 0.7681 (p0) REVERT: m 131 MET cc_start: 0.8874 (tpp) cc_final: 0.8590 (tpt) REVERT: o 10 ARG cc_start: 0.8277 (tmm-80) cc_final: 0.8018 (ptm-80) REVERT: o 111 ASP cc_start: 0.8719 (t0) cc_final: 0.8339 (t0) REVERT: o 115 LYS cc_start: 0.9399 (mmmm) cc_final: 0.9119 (mmmm) REVERT: o 126 GLN cc_start: 0.9332 (tm-30) cc_final: 0.8757 (tm-30) REVERT: p 30 ASN cc_start: 0.8986 (OUTLIER) cc_final: 0.8755 (t0) REVERT: p 46 GLN cc_start: 0.8412 (mm-40) cc_final: 0.7882 (mm-40) REVERT: p 124 SER cc_start: 0.9410 (m) cc_final: 0.8918 (t) REVERT: p 128 LYS cc_start: 0.9249 (mttp) cc_final: 0.9007 (mttp) REVERT: i 101 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7335 (mp0) REVERT: k 13 GLN cc_start: 0.8261 (mt0) cc_final: 0.7817 (mt0) REVERT: k 24 GLU cc_start: 0.8635 (tm-30) cc_final: 0.8328 (tm-30) REVERT: n 14 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7283 (mm-30) REVERT: n 16 LEU cc_start: 0.9292 (tp) cc_final: 0.9043 (tp) REVERT: n 87 TYR cc_start: 0.9037 (m-80) cc_final: 0.8536 (m-10) REVERT: V 175 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8227 (pp) REVERT: V 229 GLU cc_start: 0.8736 (mm-30) cc_final: 0.8491 (mm-30) REVERT: W 137 GLN cc_start: 0.7771 (tp40) cc_final: 0.7358 (tp40) REVERT: W 255 GLN cc_start: 0.7935 (tm-30) cc_final: 0.7708 (tm-30) REVERT: W 260 LEU cc_start: 0.7999 (OUTLIER) cc_final: 0.7652 (tp) REVERT: X 66 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8662 (pp) REVERT: X 100 GLN cc_start: 0.8300 (mp10) cc_final: 0.7957 (pt0) REVERT: X 125 ASN cc_start: 0.8617 (t0) cc_final: 0.8344 (t0) REVERT: X 173 LEU cc_start: 0.9199 (tp) cc_final: 0.8913 (tt) REVERT: X 175 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7851 (pp) REVERT: X 202 ASN cc_start: 0.8261 (t0) cc_final: 0.7858 (t0) REVERT: X 215 TYR cc_start: 0.8346 (m-10) cc_final: 0.7818 (m-10) REVERT: X 255 GLN cc_start: 0.8691 (tt0) cc_final: 0.8439 (tm-30) REVERT: q 63 GLU cc_start: 0.8574 (tp30) cc_final: 0.8283 (tp30) REVERT: q 77 LYS cc_start: 0.8453 (mttt) cc_final: 0.8218 (mttt) REVERT: q 91 LYS cc_start: 0.8969 (mmtt) cc_final: 0.8131 (tttt) REVERT: r 39 HIS cc_start: 0.6821 (t-90) cc_final: 0.6367 (m90) REVERT: r 43 ASP cc_start: 0.7183 (m-30) cc_final: 0.6970 (m-30) REVERT: r 83 GLN cc_start: 0.8552 (mm110) cc_final: 0.7735 (mm110) REVERT: r 102 MET cc_start: 0.6333 (tpp) cc_final: 0.6037 (tpp) REVERT: s 74 ASP cc_start: 0.8059 (t70) cc_final: 0.7770 (t70) REVERT: s 83 GLN cc_start: 0.8882 (tp40) cc_final: 0.8472 (tp40) REVERT: s 86 ILE cc_start: 0.9163 (OUTLIER) cc_final: 0.8630 (pt) REVERT: s 91 LYS cc_start: 0.9215 (tppt) cc_final: 0.8964 (mmtt) REVERT: s 102 MET cc_start: 0.7573 (ppp) cc_final: 0.6632 (ppp) REVERT: t 55 GLN cc_start: 0.9035 (tt0) cc_final: 0.8742 (tt0) REVERT: t 74 ASP cc_start: 0.8301 (m-30) cc_final: 0.7934 (m-30) REVERT: t 84 MET cc_start: 0.8695 (ttm) cc_final: 0.8396 (ttp) REVERT: t 91 LYS cc_start: 0.9152 (tppt) cc_final: 0.7723 (tttt) REVERT: u 83 GLN cc_start: 0.8853 (tm-30) cc_final: 0.8465 (tp40) REVERT: u 91 LYS cc_start: 0.9460 (tppt) cc_final: 0.8228 (tttt) REVERT: u 97 GLN cc_start: 0.8825 (tp-100) cc_final: 0.8515 (tp-100) REVERT: u 98 GLU cc_start: 0.8736 (tm-30) cc_final: 0.8456 (tm-30) REVERT: v 82 MET cc_start: 0.8874 (tpp) cc_final: 0.8369 (tpp) REVERT: v 86 ILE cc_start: 0.9268 (mp) cc_final: 0.8307 (mp) REVERT: DA 17 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.8897 (tt) REVERT: DA 79 GLN cc_start: 0.8219 (mm-40) cc_final: 0.8002 (mm-40) REVERT: DA 99 GLN cc_start: 0.8557 (mm110) cc_final: 0.8328 (mm-40) REVERT: DA 114 MET cc_start: 0.7955 (mpp) cc_final: 0.7429 (mpp) REVERT: DA 181 LYS cc_start: 0.2742 (ttmt) cc_final: 0.2381 (tmmt) REVERT: DA 371 GLU cc_start: 0.8474 (OUTLIER) cc_final: 0.7706 (mp0) REVERT: DB 77 ILE cc_start: 0.9048 (OUTLIER) cc_final: 0.8644 (mp) REVERT: DB 94 TYR cc_start: 0.9140 (m-80) cc_final: 0.8553 (m-80) REVERT: DB 267 MET cc_start: 0.7505 (tpp) cc_final: 0.6802 (pmm) REVERT: DC 79 GLN cc_start: 0.7944 (mm-40) cc_final: 0.7621 (mm110) REVERT: DC 115 GLN cc_start: 0.8038 (mp10) cc_final: 0.7681 (mp10) REVERT: DC 196 MET cc_start: -0.0130 (mmt) cc_final: -0.0344 (mmt) REVERT: DC 200 PHE cc_start: 0.6310 (m-80) cc_final: 0.5817 (m-80) REVERT: DC 201 VAL cc_start: 0.2660 (OUTLIER) cc_final: 0.2412 (m) REVERT: DC 208 TRP cc_start: 0.5504 (m100) cc_final: 0.4971 (m100) REVERT: DC 267 MET cc_start: 0.6631 (ppp) cc_final: 0.6206 (ppp) REVERT: DC 282 ASN cc_start: 0.8871 (m-40) cc_final: 0.8621 (p0) REVERT: DC 309 GLU cc_start: 0.8355 (mt-10) cc_final: 0.7183 (mm-30) REVERT: DC 392 GLN cc_start: 0.8883 (tp40) cc_final: 0.8333 (tp-100) REVERT: DE 101 LYS cc_start: 0.8807 (ptmm) cc_final: 0.8443 (ptpp) REVERT: DE 295 ASN cc_start: 0.8391 (OUTLIER) cc_final: 0.8056 (p0) REVERT: DE 364 SER cc_start: 0.8528 (p) cc_final: 0.7980 (t) REVERT: DF 41 ASP cc_start: 0.7670 (p0) cc_final: 0.7346 (p0) REVERT: DF 307 GLU cc_start: 0.8013 (mm-30) cc_final: 0.7189 (mp0) REVERT: DH 41 ASP cc_start: 0.7875 (p0) cc_final: 0.7400 (p0) REVERT: DH 50 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8748 (mp) REVERT: DH 97 ASN cc_start: 0.8070 (m-40) cc_final: 0.7729 (m-40) REVERT: DH 208 TRP cc_start: 0.3923 (m100) cc_final: 0.2942 (m100) REVERT: DH 367 ASP cc_start: 0.7207 (p0) cc_final: 0.6695 (p0) REVERT: DH 390 LYS cc_start: 0.8963 (tttt) cc_final: 0.8461 (ttmm) REVERT: DI 16 ASN cc_start: 0.9088 (t0) cc_final: 0.8887 (t0) REVERT: DI 144 MET cc_start: 0.3350 (ptm) cc_final: 0.2283 (ppp) REVERT: DI 267 MET cc_start: 0.5855 (pmm) cc_final: 0.5375 (ppp) REVERT: DI 390 LYS cc_start: 0.9092 (ttmt) cc_final: 0.8785 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8897 (mtmm) cc_final: 0.8576 (mtpt) REVERT: DJ 267 MET cc_start: 0.5824 (tpt) cc_final: 0.5366 (tpt) REVERT: DJ 331 ASP cc_start: 0.8930 (OUTLIER) cc_final: 0.8707 (p0) REVERT: DK 93 PHE cc_start: 0.6804 (m-10) cc_final: 0.6480 (m-10) REVERT: DK 104 GLU cc_start: 0.5886 (OUTLIER) cc_final: 0.4831 (mm-30) REVERT: DK 111 MET cc_start: 0.8641 (mmm) cc_final: 0.8415 (mmm) REVERT: DK 144 MET cc_start: 0.3223 (mtt) cc_final: 0.2794 (mmt) REVERT: DK 196 MET cc_start: 0.3712 (mmt) cc_final: 0.2785 (mtm) REVERT: DK 267 MET cc_start: 0.3130 (tpp) cc_final: 0.2603 (ptp) outliers start: 551 outliers final: 394 residues processed: 3129 average time/residue: 0.9816 time to fit residues: 5336.4877 Evaluate side-chains 3113 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 2686 time to evaluate : 8.467 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 251 ASP Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 92 SER Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 125 ASN Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 242 ILE Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 60 THR Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 186 SER Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain F residue 45 LEU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 92 SER Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 43 ASP Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain I residue 228 GLU Chi-restraints excluded: chain J residue 82 SER Chi-restraints excluded: chain J residue 97 ILE Chi-restraints excluded: chain J residue 100 GLN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 244 SER Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 157 VAL Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 249 THR Chi-restraints excluded: chain K residue 253 MET Chi-restraints excluded: chain L residue 25 ASN Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 181 ASP Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 100 GLN Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 181 ASP Chi-restraints excluded: chain N residue 193 ILE Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 20 ASP Chi-restraints excluded: chain O residue 40 VAL Chi-restraints excluded: chain O residue 77 THR Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 190 ASN Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain O residue 244 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 13 ASP Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 92 SER Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 111 THR Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 181 ASP Chi-restraints excluded: chain Q residue 189 GLU Chi-restraints excluded: chain Q residue 242 ILE Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 147 LEU Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 230 LEU Chi-restraints excluded: chain R residue 233 MET Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain S residue 259 GLN Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 127 GLN Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain U residue 42 GLU Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 97 ILE Chi-restraints excluded: chain U residue 149 ILE Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 241 GLU Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 90 VAL Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 202 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 150 ASP Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 74 THR Chi-restraints excluded: chain c residue 80 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 121 ILE Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 LYS Chi-restraints excluded: chain c residue 186 GLN Chi-restraints excluded: chain c residue 231 MET Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain d residue 113 LEU Chi-restraints excluded: chain d residue 198 SER Chi-restraints excluded: chain d residue 203 SER Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 176 ASP Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain 6 residue 316 LEU Chi-restraints excluded: chain 9 residue 312 VAL Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 28 LEU Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 97 ASP Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 9 ILE Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 67 VAL Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 99 VAL Chi-restraints excluded: chain h residue 109 SER Chi-restraints excluded: chain h residue 122 VAL Chi-restraints excluded: chain h residue 128 LYS Chi-restraints excluded: chain j residue 18 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 107 SER Chi-restraints excluded: chain j residue 128 LYS Chi-restraints excluded: chain l residue 21 GLN Chi-restraints excluded: chain l residue 24 GLU Chi-restraints excluded: chain l residue 32 ASN Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 100 VAL Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain m residue 6 ASP Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 102 MET Chi-restraints excluded: chain o residue 122 VAL Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain p residue 12 SER Chi-restraints excluded: chain p residue 30 ASN Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain p residue 51 VAL Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 38 ASP Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 70 SER Chi-restraints excluded: chain i residue 76 LEU Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 93 MET Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 123 LYS Chi-restraints excluded: chain i residue 131 THR Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 92 GLN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 160 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 109 ASP Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 175 LEU Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 194 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain X residue 254 LEU Chi-restraints excluded: chain X residue 259 GLN Chi-restraints excluded: chain q residue 88 VAL Chi-restraints excluded: chain q residue 92 LEU Chi-restraints excluded: chain r residue 84 MET Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 92 LEU Chi-restraints excluded: chain t residue 39 HIS Chi-restraints excluded: chain t residue 58 LYS Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 80 VAL Chi-restraints excluded: chain v residue 81 SER Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 92 LEU Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 196 MET Chi-restraints excluded: chain DA residue 212 THR Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 300 VAL Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 364 SER Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 77 ILE Chi-restraints excluded: chain DB residue 80 ASN Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 142 THR Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 201 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 294 ILE Chi-restraints excluded: chain DB residue 322 ASN Chi-restraints excluded: chain DB residue 342 VAL Chi-restraints excluded: chain DB residue 390 LYS Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 8 SER Chi-restraints excluded: chain DC residue 36 THR Chi-restraints excluded: chain DC residue 65 THR Chi-restraints excluded: chain DC residue 114 MET Chi-restraints excluded: chain DC residue 142 THR Chi-restraints excluded: chain DC residue 143 LEU Chi-restraints excluded: chain DC residue 157 ASN Chi-restraints excluded: chain DC residue 201 VAL Chi-restraints excluded: chain DC residue 221 THR Chi-restraints excluded: chain DC residue 229 THR Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DD residue 58 THR Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 137 ILE Chi-restraints excluded: chain DD residue 153 SER Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 300 VAL Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 369 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DF residue 63 ASP Chi-restraints excluded: chain DF residue 137 ILE Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 229 THR Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DF residue 367 ASP Chi-restraints excluded: chain DG residue 41 ASP Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 50 LEU Chi-restraints excluded: chain DH residue 198 VAL Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 337 THR Chi-restraints excluded: chain DH residue 347 THR Chi-restraints excluded: chain DH residue 352 ASN Chi-restraints excluded: chain DH residue 388 THR Chi-restraints excluded: chain DI residue 52 VAL Chi-restraints excluded: chain DI residue 108 LEU Chi-restraints excluded: chain DI residue 137 ILE Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 243 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 395 ILE Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 332 ASN Chi-restraints excluded: chain DJ residue 333 VAL Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 69 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 104 GLU Chi-restraints excluded: chain DK residue 150 THR Chi-restraints excluded: chain DK residue 173 SER Chi-restraints excluded: chain DK residue 331 ASP Chi-restraints excluded: chain DK residue 332 ASN Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 1082 optimal weight: 2.9990 chunk 738 optimal weight: 0.7980 chunk 18 optimal weight: 2.9990 chunk 968 optimal weight: 0.4980 chunk 536 optimal weight: 1.9990 chunk 1109 optimal weight: 0.7980 chunk 898 optimal weight: 0.5980 chunk 1 optimal weight: 1.9990 chunk 663 optimal weight: 6.9990 chunk 1166 optimal weight: 7.9990 chunk 328 optimal weight: 1.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN B 164 GLN C 59 GLN E 28 ASN ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 255 GLN G 121 GLN H 121 GLN K 47 GLN K 121 GLN K 209 ASN L 162 GLN L 169 GLN M 252 GLN ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 235 GLN N 259 GLN ** O 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 259 GLN S 252 GLN T 235 GLN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 106 GLN g 113 GLN ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 21 GLN ** o 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 108 GLN i 115 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN X 121 GLN q 97 GLN r 90 ASN t 83 GLN t 90 ASN DA 105 ASN DA 329 GLN ** DA 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 381 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 394 GLN DC 157 ASN ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 387 GLN ** DE 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 97 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 394 GLN ** DG 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DG 383 GLN DG 397 ASN DG 401 ASN DH 197 ASN ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 80 ASN DJ 401 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8281 moved from start: 0.3012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 102909 Z= 0.175 Angle : 0.513 9.853 139938 Z= 0.263 Chirality : 0.040 0.194 16520 Planarity : 0.003 0.042 18779 Dihedral : 4.227 72.657 14432 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 9.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 4.47 % Allowed : 17.89 % Favored : 77.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % 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: 1.02 (0.07), residues: 13465 helix: 3.77 (0.08), residues: 3491 sheet: -0.49 (0.09), residues: 3035 loop : -0.40 (0.08), residues: 6939 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRPDB 208 HIS 0.003 0.000 HISDJ 194 PHE 0.018 0.001 PHEDE 200 TYR 0.020 0.001 TYR X 46 ARG 0.008 0.000 ARG l 19 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3297 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 493 poor density : 2804 time to evaluate : 8.576 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: A 85 ASN cc_start: 0.7809 (m-40) cc_final: 0.7567 (t0) REVERT: A 123 ASP cc_start: 0.8295 (p0) cc_final: 0.8035 (p0) REVERT: A 208 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8413 (mm) REVERT: A 256 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8162 (ttmm) REVERT: B 9 LYS cc_start: 0.9052 (OUTLIER) cc_final: 0.8819 (mtpt) REVERT: B 16 GLN cc_start: 0.8090 (tp40) cc_final: 0.7551 (tp40) REVERT: B 45 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8635 (pt) REVERT: B 51 GLN cc_start: 0.8475 (tp40) cc_final: 0.7940 (tp40) REVERT: C 51 GLN cc_start: 0.8256 (tp40) cc_final: 0.8026 (tp40) REVERT: D 38 ARG cc_start: 0.8835 (ttp-170) cc_final: 0.8487 (ttp-170) REVERT: D 58 GLU cc_start: 0.7904 (tm-30) cc_final: 0.7516 (tm-30) REVERT: D 59 GLN cc_start: 0.8714 (pm20) cc_final: 0.8220 (pm20) REVERT: D 78 GLU cc_start: 0.8635 (pt0) cc_final: 0.8305 (pt0) REVERT: D 123 ASP cc_start: 0.7578 (p0) cc_final: 0.7322 (p0) REVERT: D 209 ASN cc_start: 0.8614 (m110) cc_final: 0.8248 (t0) REVERT: D 245 LYS cc_start: 0.8508 (tptt) cc_final: 0.8094 (mmmm) REVERT: E 28 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8324 (p0) REVERT: E 154 ASP cc_start: 0.7720 (p0) cc_final: 0.7494 (p0) REVERT: E 215 TYR cc_start: 0.8508 (m-10) cc_final: 0.8251 (m-10) REVERT: F 13 ASP cc_start: 0.8088 (t0) cc_final: 0.7640 (t0) REVERT: F 38 ARG cc_start: 0.8379 (ttp80) cc_final: 0.8171 (ttp80) REVERT: F 78 GLU cc_start: 0.8152 (pt0) cc_final: 0.7802 (pt0) REVERT: F 179 MET cc_start: 0.6897 (ppp) cc_final: 0.6659 (ttp) REVERT: F 215 TYR cc_start: 0.8260 (m-80) cc_final: 0.7986 (m-80) REVERT: F 245 LYS cc_start: 0.8822 (tppt) cc_final: 0.8513 (tptp) REVERT: G 38 ARG cc_start: 0.8220 (ttp-110) cc_final: 0.7938 (ttp80) REVERT: G 153 ARG cc_start: 0.8545 (tpp80) cc_final: 0.8297 (tpp-160) REVERT: G 202 ASN cc_start: 0.8806 (OUTLIER) cc_final: 0.8375 (p0) REVERT: G 245 LYS cc_start: 0.9470 (tppp) cc_final: 0.9155 (tppp) REVERT: H 189 GLU cc_start: 0.8354 (mp0) cc_final: 0.8111 (pm20) REVERT: I 153 ARG cc_start: 0.8324 (tpp80) cc_final: 0.7949 (tpp80) REVERT: I 194 GLU cc_start: 0.7997 (pm20) cc_final: 0.7200 (pm20) REVERT: I 240 TYR cc_start: 0.8995 (t80) cc_final: 0.8726 (t80) REVERT: J 175 LEU cc_start: 0.8443 (OUTLIER) cc_final: 0.8117 (pp) REVERT: J 253 MET cc_start: 0.8880 (ttm) cc_final: 0.8359 (mtp) REVERT: J 256 LYS cc_start: 0.7963 (tptp) cc_final: 0.7609 (tptt) REVERT: K 137 GLN cc_start: 0.7255 (tp40) cc_final: 0.6789 (tm-30) REVERT: K 164 GLN cc_start: 0.8609 (mp10) cc_final: 0.8016 (mp10) REVERT: K 202 ASN cc_start: 0.8586 (OUTLIER) cc_final: 0.8053 (p0) REVERT: L 106 MET cc_start: 0.7618 (tpt) cc_final: 0.7323 (tpt) REVERT: L 179 MET cc_start: 0.8577 (tpp) cc_final: 0.8239 (tpp) REVERT: L 181 ASP cc_start: 0.8744 (OUTLIER) cc_final: 0.8447 (p0) REVERT: L 185 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7499 (tp30) REVERT: L 240 TYR cc_start: 0.8960 (t80) cc_final: 0.8287 (t80) REVERT: M 97 ILE cc_start: 0.8991 (OUTLIER) cc_final: 0.8765 (tt) REVERT: M 179 MET cc_start: 0.8040 (tpp) cc_final: 0.7827 (tpp) REVERT: N 36 ARG cc_start: 0.8124 (tmm-80) cc_final: 0.7816 (ptm-80) REVERT: N 38 ARG cc_start: 0.8488 (ttp80) cc_final: 0.8240 (ttp80) REVERT: N 202 ASN cc_start: 0.8421 (OUTLIER) cc_final: 0.7976 (p0) REVERT: N 259 GLN cc_start: 0.7886 (mm110) cc_final: 0.7671 (mm-40) REVERT: O 16 GLN cc_start: 0.8584 (tp-100) cc_final: 0.8344 (tp-100) REVERT: O 98 LYS cc_start: 0.8671 (tttp) cc_final: 0.8224 (ttpt) REVERT: O 241 GLU cc_start: 0.6537 (OUTLIER) cc_final: 0.5532 (tp30) REVERT: O 255 GLN cc_start: 0.8806 (tm-30) cc_final: 0.8299 (tm-30) REVERT: P 256 LYS cc_start: 0.9162 (tppt) cc_final: 0.8765 (tptp) REVERT: Q 50 ARG cc_start: 0.7075 (tpp-160) cc_final: 0.6646 (tpp-160) REVERT: Q 51 GLN cc_start: 0.8235 (mt0) cc_final: 0.7833 (mp10) REVERT: Q 88 GLN cc_start: 0.8336 (tt0) cc_final: 0.8099 (tt0) REVERT: Q 148 SER cc_start: 0.8685 (p) cc_final: 0.8254 (p) REVERT: R 13 ASP cc_start: 0.8211 (t70) cc_final: 0.7772 (t0) REVERT: R 43 ASP cc_start: 0.8830 (OUTLIER) cc_final: 0.8305 (p0) REVERT: R 123 ASP cc_start: 0.8162 (p0) cc_final: 0.7954 (p0) REVERT: R 241 GLU cc_start: 0.8254 (mt-10) cc_final: 0.8039 (mt-10) REVERT: S 43 ASP cc_start: 0.8419 (p0) cc_final: 0.8086 (p0) REVERT: S 194 GLU cc_start: 0.8249 (pp20) cc_final: 0.7785 (pp20) REVERT: T 98 LYS cc_start: 0.8568 (ttmt) cc_final: 0.8282 (ttpt) REVERT: T 185 GLU cc_start: 0.8178 (tm-30) cc_final: 0.7153 (tm-30) REVERT: T 203 GLU cc_start: 0.7565 (pp20) cc_final: 0.7243 (pp20) REVERT: T 259 GLN cc_start: 0.7899 (tm-30) cc_final: 0.7635 (tm-30) REVERT: U 245 LYS cc_start: 0.8746 (tppt) cc_final: 0.8477 (tptp) REVERT: a 202 MET cc_start: 0.7545 (OUTLIER) cc_final: 0.7240 (ptm) REVERT: a 215 GLU cc_start: 0.7429 (tp30) cc_final: 0.7056 (tp30) REVERT: a 246 GLN cc_start: 0.7755 (tm-30) cc_final: 0.7406 (tm-30) REVERT: b 134 GLU cc_start: 0.6323 (mp0) cc_final: 0.5941 (mp0) REVERT: c 79 ASP cc_start: 0.7344 (m-30) cc_final: 0.6928 (m-30) REVERT: c 170 GLU cc_start: 0.7724 (pm20) cc_final: 0.7521 (pm20) REVERT: c 230 GLN cc_start: 0.9089 (mp10) cc_final: 0.8618 (mp10) REVERT: c 231 MET cc_start: 0.8368 (OUTLIER) cc_final: 0.7739 (mpp) REVERT: d 176 ASP cc_start: 0.8081 (p0) cc_final: 0.7782 (p0) REVERT: d 184 GLU cc_start: 0.8531 (pp20) cc_final: 0.8151 (pp20) REVERT: d 219 ASP cc_start: 0.8094 (m-30) cc_final: 0.7683 (m-30) REVERT: d 243 ARG cc_start: 0.7381 (ttm110) cc_final: 0.7144 (ttm110) REVERT: e 65 ASP cc_start: 0.8494 (p0) cc_final: 0.8278 (p0) REVERT: e 220 MET cc_start: 0.7995 (mtm) cc_final: 0.7512 (mtm) REVERT: e 246 GLN cc_start: 0.8323 (pp30) cc_final: 0.8006 (pp30) REVERT: f 79 GLU cc_start: 0.7962 (tp30) cc_final: 0.7708 (tp30) REVERT: h 30 ASN cc_start: 0.9025 (m110) cc_final: 0.8646 (m-40) REVERT: h 45 LYS cc_start: 0.9148 (ptpt) cc_final: 0.8310 (ptpp) REVERT: h 46 GLN cc_start: 0.7949 (mm-40) cc_final: 0.7743 (mm-40) REVERT: j 82 ASN cc_start: 0.8211 (m-40) cc_final: 0.7734 (m-40) REVERT: j 93 MET cc_start: 0.8979 (mmt) cc_final: 0.8680 (mmt) REVERT: j 117 GLU cc_start: 0.8903 (tp30) cc_final: 0.8260 (tp30) REVERT: j 121 THR cc_start: 0.8996 (m) cc_final: 0.8543 (m) REVERT: l 114 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8621 (mt) REVERT: l 132 ASN cc_start: 0.9056 (OUTLIER) cc_final: 0.8699 (t0) REVERT: m 96 ASP cc_start: 0.7850 (p0) cc_final: 0.7542 (p0) REVERT: m 118 MET cc_start: 0.8693 (tmm) cc_final: 0.8423 (tmm) REVERT: m 131 MET cc_start: 0.8854 (tpp) cc_final: 0.8567 (tpt) REVERT: o 34 ASP cc_start: 0.8498 (OUTLIER) cc_final: 0.8073 (m-30) REVERT: o 111 ASP cc_start: 0.8644 (t0) cc_final: 0.8190 (t0) REVERT: o 115 LYS cc_start: 0.9388 (mmmm) cc_final: 0.9091 (mmmm) REVERT: o 126 GLN cc_start: 0.9337 (tm-30) cc_final: 0.8755 (tm-30) REVERT: p 46 GLN cc_start: 0.8405 (mm-40) cc_final: 0.7849 (mm-40) REVERT: p 74 GLU cc_start: 0.7117 (tm-30) cc_final: 0.6798 (tm-30) REVERT: p 123 LYS cc_start: 0.9256 (tttt) cc_final: 0.8633 (ttmt) REVERT: i 93 MET cc_start: 0.8605 (OUTLIER) cc_final: 0.8391 (mmt) REVERT: i 101 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7422 (mp0) REVERT: i 112 TYR cc_start: 0.9040 (t80) cc_final: 0.8726 (t80) REVERT: k 13 GLN cc_start: 0.8283 (mt0) cc_final: 0.7868 (mt0) REVERT: k 24 GLU cc_start: 0.8656 (tm-30) cc_final: 0.8324 (tm-30) REVERT: k 85 LEU cc_start: 0.8802 (mt) cc_final: 0.8516 (tp) REVERT: n 14 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7280 (mm-30) REVERT: n 16 LEU cc_start: 0.9254 (tp) cc_final: 0.9028 (tp) REVERT: n 87 TYR cc_start: 0.9025 (m-80) cc_final: 0.8589 (m-10) REVERT: n 131 MET cc_start: 0.8720 (tpp) cc_final: 0.7921 (tpt) REVERT: V 121 GLN cc_start: 0.8550 (mt0) cc_final: 0.8063 (pt0) REVERT: V 175 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8253 (pp) REVERT: V 228 GLU cc_start: 0.7378 (pp20) cc_final: 0.7119 (pp20) REVERT: W 255 GLN cc_start: 0.7935 (tm-30) cc_final: 0.7698 (tm-30) REVERT: W 260 LEU cc_start: 0.7885 (OUTLIER) cc_final: 0.7570 (tp) REVERT: X 100 GLN cc_start: 0.8298 (mp10) cc_final: 0.7984 (pt0) REVERT: X 125 ASN cc_start: 0.8535 (t0) cc_final: 0.8253 (t0) REVERT: X 173 LEU cc_start: 0.9185 (tp) cc_final: 0.8891 (tt) REVERT: X 175 LEU cc_start: 0.8166 (OUTLIER) cc_final: 0.7800 (pp) REVERT: X 202 ASN cc_start: 0.8238 (t0) cc_final: 0.7819 (t0) REVERT: X 215 TYR cc_start: 0.8287 (m-10) cc_final: 0.7854 (m-10) REVERT: X 255 GLN cc_start: 0.8692 (tt0) cc_final: 0.8332 (tm-30) REVERT: q 63 GLU cc_start: 0.8521 (tp30) cc_final: 0.8205 (tp30) REVERT: q 77 LYS cc_start: 0.8568 (mttt) cc_final: 0.8201 (mttt) REVERT: q 91 LYS cc_start: 0.8933 (mmtt) cc_final: 0.8005 (tttt) REVERT: r 39 HIS cc_start: 0.6858 (t-90) cc_final: 0.6384 (m-70) REVERT: r 43 ASP cc_start: 0.7177 (m-30) cc_final: 0.6964 (m-30) REVERT: r 76 GLN cc_start: 0.8468 (mm110) cc_final: 0.7860 (mm110) REVERT: r 102 MET cc_start: 0.6490 (tpp) cc_final: 0.6167 (tpp) REVERT: s 74 ASP cc_start: 0.7982 (t70) cc_final: 0.7714 (t70) REVERT: s 83 GLN cc_start: 0.8862 (tp40) cc_final: 0.8479 (tp40) REVERT: s 86 ILE cc_start: 0.9188 (tt) cc_final: 0.8692 (pt) REVERT: s 91 LYS cc_start: 0.9236 (tppt) cc_final: 0.8949 (mmtt) REVERT: s 100 MET cc_start: 0.8306 (tmm) cc_final: 0.8095 (tmm) REVERT: s 102 MET cc_start: 0.7633 (ppp) cc_final: 0.6688 (ppp) REVERT: t 74 ASP cc_start: 0.8258 (m-30) cc_final: 0.7929 (m-30) REVERT: t 84 MET cc_start: 0.8681 (ttm) cc_final: 0.8383 (ttp) REVERT: t 91 LYS cc_start: 0.9149 (tppt) cc_final: 0.7741 (tttt) REVERT: u 83 GLN cc_start: 0.8826 (tm-30) cc_final: 0.8442 (tp40) REVERT: u 91 LYS cc_start: 0.9460 (tppt) cc_final: 0.8236 (tttt) REVERT: u 97 GLN cc_start: 0.8833 (tp-100) cc_final: 0.8524 (tp-100) REVERT: u 98 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8415 (tm-30) REVERT: v 82 MET cc_start: 0.8891 (tpp) cc_final: 0.8509 (tpp) REVERT: v 86 ILE cc_start: 0.9235 (OUTLIER) cc_final: 0.8940 (mp) REVERT: DA 17 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.8956 (tt) REVERT: DA 74 ASP cc_start: 0.8118 (p0) cc_final: 0.7914 (p0) REVERT: DA 79 GLN cc_start: 0.8174 (mm-40) cc_final: 0.7936 (mm-40) REVERT: DA 99 GLN cc_start: 0.8557 (mm110) cc_final: 0.8336 (mm-40) REVERT: DA 101 LYS cc_start: 0.8773 (pttt) cc_final: 0.8561 (pttm) REVERT: DA 114 MET cc_start: 0.8069 (mpp) cc_final: 0.7600 (mpp) REVERT: DA 329 GLN cc_start: 0.8134 (mm110) cc_final: 0.7889 (mm110) REVERT: DA 371 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.7667 (mp0) REVERT: DB 77 ILE cc_start: 0.9005 (mp) cc_final: 0.8645 (mp) REVERT: DB 94 TYR cc_start: 0.9110 (m-80) cc_final: 0.8544 (m-80) REVERT: DB 267 MET cc_start: 0.7464 (tpp) cc_final: 0.6946 (pmm) REVERT: DC 79 GLN cc_start: 0.7913 (mm-40) cc_final: 0.7584 (mm110) REVERT: DC 100 PHE cc_start: 0.8191 (m-10) cc_final: 0.7688 (m-80) REVERT: DC 115 GLN cc_start: 0.8010 (mp10) cc_final: 0.7790 (mp10) REVERT: DC 154 MET cc_start: 0.7110 (tmm) cc_final: 0.6861 (tmm) REVERT: DC 157 ASN cc_start: 0.5869 (OUTLIER) cc_final: 0.5021 (p0) REVERT: DC 196 MET cc_start: -0.0165 (mmt) cc_final: -0.0404 (mmt) REVERT: DC 200 PHE cc_start: 0.6315 (m-80) cc_final: 0.5767 (m-80) REVERT: DC 201 VAL cc_start: 0.2649 (OUTLIER) cc_final: 0.2405 (m) REVERT: DC 208 TRP cc_start: 0.5312 (m100) cc_final: 0.4857 (m100) REVERT: DC 267 MET cc_start: 0.6648 (ppp) cc_final: 0.6210 (ppp) REVERT: DC 282 ASN cc_start: 0.8909 (m-40) cc_final: 0.8643 (p0) REVERT: DC 309 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7183 (mm-30) REVERT: DC 329 GLN cc_start: 0.8229 (mm110) cc_final: 0.7896 (mm110) REVERT: DC 392 GLN cc_start: 0.8881 (tp40) cc_final: 0.8672 (tp-100) REVERT: DD 80 ASN cc_start: 0.8908 (OUTLIER) cc_final: 0.8701 (p0) REVERT: DD 393 ASP cc_start: 0.8358 (t0) cc_final: 0.8138 (t0) REVERT: DE 101 LYS cc_start: 0.8821 (ptmm) cc_final: 0.8415 (ptpp) REVERT: DE 295 ASN cc_start: 0.8341 (OUTLIER) cc_final: 0.8014 (p0) REVERT: DE 364 SER cc_start: 0.8546 (p) cc_final: 0.8024 (t) REVERT: DF 154 MET cc_start: 0.6025 (tmm) cc_final: 0.5701 (tmm) REVERT: DF 307 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7131 (mp0) REVERT: DG 84 ARG cc_start: 0.7640 (tpt-90) cc_final: 0.6879 (tpt170) REVERT: DG 319 ASN cc_start: 0.7494 (t0) cc_final: 0.7074 (t0) REVERT: DG 361 LEU cc_start: 0.6181 (mm) cc_final: 0.5974 (mm) REVERT: DH 41 ASP cc_start: 0.7715 (p0) cc_final: 0.7212 (p0) REVERT: DH 97 ASN cc_start: 0.8009 (m-40) cc_final: 0.7637 (m-40) REVERT: DH 208 TRP cc_start: 0.3944 (m100) cc_final: 0.2849 (m100) REVERT: DH 367 ASP cc_start: 0.7007 (OUTLIER) cc_final: 0.5689 (p0) REVERT: DH 370 LYS cc_start: 0.8124 (mmtt) cc_final: 0.7889 (mtpp) REVERT: DH 390 LYS cc_start: 0.8951 (tttt) cc_final: 0.8445 (ttmm) REVERT: DI 144 MET cc_start: 0.3532 (ptm) cc_final: 0.2467 (ppp) REVERT: DI 267 MET cc_start: 0.5900 (pmm) cc_final: 0.5362 (ppp) REVERT: DI 390 LYS cc_start: 0.9074 (ttmt) cc_final: 0.8765 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8880 (mtmm) cc_final: 0.8544 (mtpt) REVERT: DJ 267 MET cc_start: 0.5850 (tpt) cc_final: 0.5380 (tpt) REVERT: DK 93 PHE cc_start: 0.6751 (m-10) cc_final: 0.6435 (m-10) REVERT: DK 104 GLU cc_start: 0.5917 (OUTLIER) cc_final: 0.4835 (mm-30) REVERT: DK 111 MET cc_start: 0.8630 (mmm) cc_final: 0.8399 (mmm) REVERT: DK 144 MET cc_start: 0.3201 (mtt) cc_final: 0.2769 (mmt) REVERT: DK 196 MET cc_start: 0.3639 (mmt) cc_final: 0.2815 (mtp) REVERT: DK 267 MET cc_start: 0.3133 (tpp) cc_final: 0.2601 (ptp) outliers start: 493 outliers final: 355 residues processed: 3085 average time/residue: 0.9091 time to fit residues: 4836.2222 Evaluate side-chains 3101 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 2713 time to evaluate : 8.530 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 202 ASN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 9 LYS Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 92 SER Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 59 GLN Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 174 ASN Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain E residue 28 ASN Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 164 GLN Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 186 SER Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain F residue 45 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 43 ASP Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain I residue 228 GLU Chi-restraints excluded: chain J residue 100 GLN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 244 SER Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 253 MET Chi-restraints excluded: chain L residue 9 LYS Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 181 ASP Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain L residue 195 THR Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 3 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 97 ILE Chi-restraints excluded: chain M residue 100 GLN Chi-restraints excluded: chain M residue 154 ASP Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 231 VAL Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 181 ASP Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 20 ASP Chi-restraints excluded: chain O residue 40 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 13 ASP Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 92 SER Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 111 THR Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 175 LEU Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 233 MET Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 202 ASN Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 235 GLN Chi-restraints excluded: chain U residue 42 GLU Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 149 ILE Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 241 GLU Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 90 VAL Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 202 MET Chi-restraints excluded: chain a residue 214 VAL Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 150 ASP Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 74 THR Chi-restraints excluded: chain c residue 80 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 121 ILE Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 186 GLN Chi-restraints excluded: chain c residue 231 MET Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain d residue 198 SER Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 176 ASP Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain 5 residue 318 ASN Chi-restraints excluded: chain 6 residue 312 VAL Chi-restraints excluded: chain 6 residue 316 LEU Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 28 LEU Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 97 ASP Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 128 LYS Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain g residue 9 ILE Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 98 VAL Chi-restraints excluded: chain h residue 99 VAL Chi-restraints excluded: chain h residue 109 SER Chi-restraints excluded: chain h residue 122 VAL Chi-restraints excluded: chain h residue 128 LYS Chi-restraints excluded: chain h residue 131 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 107 SER Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain j residue 128 LYS Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 24 GLU Chi-restraints excluded: chain l residue 32 ASN Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 100 VAL Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain m residue 6 ASP Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain m residue 125 SER Chi-restraints excluded: chain m residue 128 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 34 ASP Chi-restraints excluded: chain o residue 47 SER Chi-restraints excluded: chain o residue 102 MET Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain p residue 12 SER Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 38 ASP Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 70 SER Chi-restraints excluded: chain i residue 76 LEU Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 93 MET Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain i residue 131 THR Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 109 ASP Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 175 LEU Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 194 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain q residue 88 VAL Chi-restraints excluded: chain q residue 92 LEU Chi-restraints excluded: chain r residue 84 MET Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain s residue 92 LEU Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 105 ASN Chi-restraints excluded: chain DA residue 196 MET Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 300 VAL Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 142 THR Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 65 THR Chi-restraints excluded: chain DC residue 114 MET Chi-restraints excluded: chain DC residue 142 THR Chi-restraints excluded: chain DC residue 143 LEU Chi-restraints excluded: chain DC residue 157 ASN Chi-restraints excluded: chain DC residue 201 VAL Chi-restraints excluded: chain DC residue 229 THR Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 345 LEU Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 80 ASN Chi-restraints excluded: chain DD residue 153 SER Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 300 VAL Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 369 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 279 THR Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DF residue 229 THR Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DF residue 367 ASP Chi-restraints excluded: chain DG residue 41 ASP Chi-restraints excluded: chain DG residue 295 ASN Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 4 SER Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 198 VAL Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 352 ASN Chi-restraints excluded: chain DH residue 367 ASP Chi-restraints excluded: chain DI residue 57 ILE Chi-restraints excluded: chain DI residue 108 LEU Chi-restraints excluded: chain DI residue 137 ILE Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 243 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 394 GLN Chi-restraints excluded: chain DI residue 395 ILE Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 62 THR Chi-restraints excluded: chain DJ residue 80 ASN Chi-restraints excluded: chain DJ residue 225 THR Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 332 ASN Chi-restraints excluded: chain DJ residue 333 VAL Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 104 GLU Chi-restraints excluded: chain DK residue 150 THR Chi-restraints excluded: chain DK residue 173 SER Chi-restraints excluded: chain DK residue 243 THR Chi-restraints excluded: chain DK residue 332 ASN Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 437 optimal weight: 0.8980 chunk 1170 optimal weight: 20.0000 chunk 256 optimal weight: 7.9990 chunk 763 optimal weight: 8.9990 chunk 320 optimal weight: 5.9990 chunk 1301 optimal weight: 5.9990 chunk 1080 optimal weight: 8.9990 chunk 602 optimal weight: 4.9990 chunk 108 optimal weight: 0.9990 chunk 430 optimal weight: 0.0970 chunk 683 optimal weight: 1.9990 overall best weight: 1.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 51 GLN ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 255 GLN G 174 ASN H 121 GLN I 237 GLN I 252 GLN K 121 GLN L 162 GLN M 90 ASN M 121 GLN M 252 GLN ** N 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 235 GLN ** O 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 90 ASN R 104 GLN R 259 GLN S 137 GLN S 252 GLN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 18 GLN a 240 ASN c 18 GLN ** c 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 106 GLN ** f 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 115 ASN g 113 GLN ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 17 GLN j 115 ASN l 17 ASN l 21 GLN m 112 ASN o 21 GLN ** o 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 108 GLN i 115 ASN k 32 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN q 97 GLN r 55 GLN r 90 ASN t 90 ASN u 55 GLN ** DA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 394 GLN ** DB 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 112 GLN ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 394 GLN DC 157 ASN DC 322 ASN DC 385 ASN ** DE 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 97 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 155 GLN ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 394 GLN ** DG 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 79 GLN DJ 80 ASN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.3214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 102909 Z= 0.264 Angle : 0.544 11.406 139938 Z= 0.279 Chirality : 0.041 0.252 16520 Planarity : 0.003 0.050 18779 Dihedral : 4.293 70.958 14426 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 10.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 5.17 % Allowed : 18.09 % Favored : 76.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.07), residues: 13465 helix: 3.66 (0.08), residues: 3492 sheet: -0.57 (0.09), residues: 3095 loop : -0.41 (0.08), residues: 6878 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRPDB 208 HIS 0.003 0.001 HIS D 81 PHE 0.024 0.001 PHEDE 200 TYR 0.021 0.001 TYR X 46 ARG 0.009 0.001 ARG F 36 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3281 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 570 poor density : 2711 time to evaluate : 8.566 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: A 85 ASN cc_start: 0.7899 (m-40) cc_final: 0.7648 (t0) REVERT: A 208 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8485 (mm) REVERT: A 256 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8168 (ttmm) REVERT: B 9 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8812 (mtpt) REVERT: B 16 GLN cc_start: 0.8129 (tp40) cc_final: 0.7655 (tp40) REVERT: B 45 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8631 (pt) REVERT: B 51 GLN cc_start: 0.8499 (tp40) cc_final: 0.7955 (tp40) REVERT: B 232 ASN cc_start: 0.8674 (m-40) cc_final: 0.8223 (m-40) REVERT: D 58 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7709 (tm-30) REVERT: D 59 GLN cc_start: 0.8818 (pm20) cc_final: 0.8322 (pm20) REVERT: D 123 ASP cc_start: 0.7606 (p0) cc_final: 0.7341 (p0) REVERT: D 209 ASN cc_start: 0.8616 (m110) cc_final: 0.8247 (t0) REVERT: D 232 ASN cc_start: 0.8564 (m-40) cc_final: 0.8156 (m-40) REVERT: D 245 LYS cc_start: 0.8519 (tptt) cc_final: 0.8170 (mmmm) REVERT: D 256 LYS cc_start: 0.8871 (tptm) cc_final: 0.8630 (tptp) REVERT: E 154 ASP cc_start: 0.7784 (p0) cc_final: 0.7540 (p0) REVERT: E 215 TYR cc_start: 0.8569 (m-10) cc_final: 0.8250 (m-10) REVERT: F 13 ASP cc_start: 0.8114 (t0) cc_final: 0.7684 (t0) REVERT: F 78 GLU cc_start: 0.8165 (pt0) cc_final: 0.7808 (pt0) REVERT: F 215 TYR cc_start: 0.8287 (m-80) cc_final: 0.7933 (m-80) REVERT: F 245 LYS cc_start: 0.8879 (tppt) cc_final: 0.8533 (tptp) REVERT: G 38 ARG cc_start: 0.8262 (ttp-110) cc_final: 0.7883 (ttp80) REVERT: G 153 ARG cc_start: 0.8573 (tpp80) cc_final: 0.8282 (tpp-160) REVERT: G 202 ASN cc_start: 0.8832 (OUTLIER) cc_final: 0.8395 (p0) REVERT: G 245 LYS cc_start: 0.9485 (tppp) cc_final: 0.9162 (tppp) REVERT: H 202 ASN cc_start: 0.7790 (OUTLIER) cc_final: 0.7536 (p0) REVERT: I 153 ARG cc_start: 0.8341 (tpp80) cc_final: 0.7989 (tpp80) REVERT: I 240 TYR cc_start: 0.9075 (t80) cc_final: 0.8772 (t80) REVERT: I 259 GLN cc_start: 0.7971 (tp40) cc_final: 0.7456 (tp40) REVERT: J 253 MET cc_start: 0.8891 (ttm) cc_final: 0.8403 (mtp) REVERT: J 256 LYS cc_start: 0.8089 (tptp) cc_final: 0.7540 (tptt) REVERT: K 137 GLN cc_start: 0.7169 (tp40) cc_final: 0.6784 (tm-30) REVERT: K 164 GLN cc_start: 0.8595 (mp10) cc_final: 0.7976 (mp10) REVERT: K 202 ASN cc_start: 0.8670 (OUTLIER) cc_final: 0.8176 (p0) REVERT: L 25 ASN cc_start: 0.8805 (OUTLIER) cc_final: 0.8490 (m110) REVERT: L 73 ARG cc_start: 0.8622 (tmm-80) cc_final: 0.8257 (ptm-80) REVERT: L 181 ASP cc_start: 0.8732 (OUTLIER) cc_final: 0.8445 (p0) REVERT: L 185 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7524 (tp30) REVERT: L 240 TYR cc_start: 0.8997 (t80) cc_final: 0.8410 (t80) REVERT: M 97 ILE cc_start: 0.9026 (OUTLIER) cc_final: 0.8794 (tt) REVERT: M 179 MET cc_start: 0.8089 (tpp) cc_final: 0.7873 (tpp) REVERT: N 36 ARG cc_start: 0.8166 (tmm-80) cc_final: 0.7885 (ptm-80) REVERT: N 38 ARG cc_start: 0.8515 (ttp80) cc_final: 0.8269 (ttp80) REVERT: N 202 ASN cc_start: 0.8559 (OUTLIER) cc_final: 0.8078 (p0) REVERT: O 16 GLN cc_start: 0.8600 (tp-100) cc_final: 0.8362 (tp-100) REVERT: O 98 LYS cc_start: 0.8574 (tttp) cc_final: 0.8140 (ttpt) REVERT: O 241 GLU cc_start: 0.6556 (OUTLIER) cc_final: 0.5900 (tp30) REVERT: O 255 GLN cc_start: 0.8799 (tm-30) cc_final: 0.8284 (tm-30) REVERT: P 256 LYS cc_start: 0.9126 (tppt) cc_final: 0.8753 (tptp) REVERT: Q 88 GLN cc_start: 0.8346 (tt0) cc_final: 0.8124 (tt0) REVERT: Q 148 SER cc_start: 0.8703 (p) cc_final: 0.8343 (p) REVERT: Q 203 GLU cc_start: 0.7954 (tp30) cc_final: 0.7656 (tp30) REVERT: R 13 ASP cc_start: 0.8194 (t70) cc_final: 0.7767 (t0) REVERT: R 43 ASP cc_start: 0.8862 (OUTLIER) cc_final: 0.8332 (p0) REVERT: R 175 LEU cc_start: 0.8608 (OUTLIER) cc_final: 0.8313 (pt) REVERT: R 230 LEU cc_start: 0.8959 (mm) cc_final: 0.8732 (mt) REVERT: R 241 GLU cc_start: 0.8272 (mt-10) cc_final: 0.8038 (mt-10) REVERT: S 43 ASP cc_start: 0.8407 (p0) cc_final: 0.8082 (p0) REVERT: S 194 GLU cc_start: 0.8295 (pp20) cc_final: 0.7891 (pp20) REVERT: T 90 ASN cc_start: 0.8671 (t0) cc_final: 0.8209 (t0) REVERT: T 98 LYS cc_start: 0.8648 (ttmt) cc_final: 0.8357 (ttpt) REVERT: T 185 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7246 (tm-30) REVERT: T 189 GLU cc_start: 0.7227 (tp30) cc_final: 0.6971 (tp30) REVERT: T 203 GLU cc_start: 0.7591 (pp20) cc_final: 0.7249 (pp20) REVERT: T 259 GLN cc_start: 0.7938 (tm-30) cc_final: 0.7641 (tm-30) REVERT: U 9 LYS cc_start: 0.8750 (ttmt) cc_final: 0.8500 (ttmt) REVERT: a 202 MET cc_start: 0.7570 (OUTLIER) cc_final: 0.7270 (ptm) REVERT: a 246 GLN cc_start: 0.7867 (tm-30) cc_final: 0.7483 (tm-30) REVERT: b 88 LEU cc_start: 0.8443 (OUTLIER) cc_final: 0.8205 (mt) REVERT: c 170 GLU cc_start: 0.7811 (pm20) cc_final: 0.7553 (pm20) REVERT: c 231 MET cc_start: 0.8394 (OUTLIER) cc_final: 0.7760 (mpp) REVERT: d 176 ASP cc_start: 0.8110 (p0) cc_final: 0.7776 (p0) REVERT: d 184 GLU cc_start: 0.8562 (pp20) cc_final: 0.8200 (pp20) REVERT: d 243 ARG cc_start: 0.7397 (ttm110) cc_final: 0.7095 (ttm110) REVERT: e 65 ASP cc_start: 0.8515 (p0) cc_final: 0.8279 (p0) REVERT: e 215 GLU cc_start: 0.7585 (tp30) cc_final: 0.7053 (tp30) REVERT: e 219 ASP cc_start: 0.8474 (m-30) cc_final: 0.7893 (m-30) REVERT: e 220 MET cc_start: 0.8051 (mtm) cc_final: 0.7644 (mtm) REVERT: e 246 GLN cc_start: 0.8319 (pp30) cc_final: 0.7941 (pp30) REVERT: f 79 GLU cc_start: 0.8020 (tp30) cc_final: 0.7718 (tp30) REVERT: g 12 SER cc_start: 0.8935 (m) cc_final: 0.8327 (p) REVERT: g 128 LYS cc_start: 0.9088 (tptm) cc_final: 0.8750 (ttmt) REVERT: h 30 ASN cc_start: 0.9010 (m110) cc_final: 0.8740 (m-40) REVERT: h 45 LYS cc_start: 0.9169 (ptpt) cc_final: 0.8344 (ptpt) REVERT: h 46 GLN cc_start: 0.7935 (mm-40) cc_final: 0.7657 (mm-40) REVERT: j 38 ASP cc_start: 0.9187 (p0) cc_final: 0.8900 (p0) REVERT: j 69 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7214 (tp30) REVERT: j 82 ASN cc_start: 0.8244 (m-40) cc_final: 0.7797 (m-40) REVERT: j 93 MET cc_start: 0.9019 (mmt) cc_final: 0.8675 (mmt) REVERT: j 117 GLU cc_start: 0.8933 (tp30) cc_final: 0.8396 (tp30) REVERT: j 121 THR cc_start: 0.9046 (m) cc_final: 0.8567 (m) REVERT: l 114 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8652 (mt) REVERT: l 130 MET cc_start: 0.8804 (tpt) cc_final: 0.8134 (tpp) REVERT: l 132 ASN cc_start: 0.9132 (OUTLIER) cc_final: 0.8754 (t0) REVERT: m 96 ASP cc_start: 0.7976 (p0) cc_final: 0.7653 (p0) REVERT: m 131 MET cc_start: 0.8868 (tpp) cc_final: 0.8595 (tpt) REVERT: o 111 ASP cc_start: 0.8659 (t0) cc_final: 0.8308 (t0) REVERT: o 126 GLN cc_start: 0.9370 (tm-30) cc_final: 0.8795 (tm-30) REVERT: p 46 GLN cc_start: 0.8420 (mm-40) cc_final: 0.7906 (mm-40) REVERT: p 74 GLU cc_start: 0.7155 (tm-30) cc_final: 0.6807 (tm-30) REVERT: p 123 LYS cc_start: 0.9261 (tttt) cc_final: 0.8423 (ttmt) REVERT: p 124 SER cc_start: 0.9487 (m) cc_final: 0.8491 (t) REVERT: p 128 LYS cc_start: 0.9307 (mttp) cc_final: 0.8828 (mppt) REVERT: i 75 LYS cc_start: 0.8769 (mttp) cc_final: 0.8442 (mttp) REVERT: i 101 GLU cc_start: 0.8122 (OUTLIER) cc_final: 0.7447 (mp0) REVERT: i 112 TYR cc_start: 0.9070 (t80) cc_final: 0.8708 (t80) REVERT: k 13 GLN cc_start: 0.8332 (mt0) cc_final: 0.7926 (mt0) REVERT: k 24 GLU cc_start: 0.8680 (tm-30) cc_final: 0.8346 (tm-30) REVERT: k 85 LEU cc_start: 0.8783 (mt) cc_final: 0.8469 (tp) REVERT: n 53 MET cc_start: 0.8688 (tpt) cc_final: 0.8270 (tpt) REVERT: n 87 TYR cc_start: 0.9064 (m-80) cc_final: 0.8652 (m-10) REVERT: V 175 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8210 (pp) REVERT: W 255 GLN cc_start: 0.7957 (tm-30) cc_final: 0.7689 (tm-30) REVERT: W 260 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7721 (tp) REVERT: X 37 GLN cc_start: 0.8199 (OUTLIER) cc_final: 0.7990 (mt0) REVERT: X 66 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8714 (pp) REVERT: X 100 GLN cc_start: 0.8331 (mp10) cc_final: 0.7967 (pt0) REVERT: X 202 ASN cc_start: 0.8201 (t0) cc_final: 0.7677 (t0) REVERT: X 245 LYS cc_start: 0.8930 (tptm) cc_final: 0.8679 (tttm) REVERT: X 255 GLN cc_start: 0.8758 (tt0) cc_final: 0.8481 (tm-30) REVERT: q 63 GLU cc_start: 0.8523 (tp30) cc_final: 0.8210 (tp30) REVERT: q 77 LYS cc_start: 0.8601 (mttt) cc_final: 0.8210 (mttt) REVERT: q 91 LYS cc_start: 0.8925 (mmtt) cc_final: 0.8010 (tttt) REVERT: r 39 HIS cc_start: 0.6772 (t-90) cc_final: 0.6298 (m-70) REVERT: r 43 ASP cc_start: 0.7172 (m-30) cc_final: 0.6954 (m-30) REVERT: r 76 GLN cc_start: 0.8402 (mm110) cc_final: 0.7895 (mm110) REVERT: r 102 MET cc_start: 0.6463 (tpp) cc_final: 0.6180 (tpp) REVERT: s 74 ASP cc_start: 0.8041 (t70) cc_final: 0.7712 (t0) REVERT: s 83 GLN cc_start: 0.8897 (tp40) cc_final: 0.8515 (tp40) REVERT: s 86 ILE cc_start: 0.9204 (OUTLIER) cc_final: 0.8706 (pt) REVERT: s 91 LYS cc_start: 0.9239 (tppt) cc_final: 0.8953 (mmtt) REVERT: s 102 MET cc_start: 0.7738 (ppp) cc_final: 0.6764 (ppp) REVERT: t 74 ASP cc_start: 0.8255 (m-30) cc_final: 0.7970 (m-30) REVERT: t 84 MET cc_start: 0.8696 (ttm) cc_final: 0.8395 (ttp) REVERT: t 91 LYS cc_start: 0.9147 (tppt) cc_final: 0.7705 (tttt) REVERT: u 83 GLN cc_start: 0.8799 (tm-30) cc_final: 0.8342 (tp40) REVERT: u 91 LYS cc_start: 0.9482 (tppt) cc_final: 0.8241 (tttt) REVERT: u 97 GLN cc_start: 0.8844 (tp-100) cc_final: 0.8547 (tp-100) REVERT: u 98 GLU cc_start: 0.8678 (tm-30) cc_final: 0.8414 (tm-30) REVERT: v 82 MET cc_start: 0.8867 (tpp) cc_final: 0.8486 (tpp) REVERT: v 86 ILE cc_start: 0.9246 (OUTLIER) cc_final: 0.8967 (mp) REVERT: DA 17 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8917 (tt) REVERT: DA 99 GLN cc_start: 0.8565 (mm110) cc_final: 0.8312 (mm-40) REVERT: DA 114 MET cc_start: 0.8095 (mpp) cc_final: 0.7667 (mpp) REVERT: DA 371 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.7734 (mp0) REVERT: DB 77 ILE cc_start: 0.9023 (OUTLIER) cc_final: 0.8632 (mp) REVERT: DB 94 TYR cc_start: 0.9161 (m-80) cc_final: 0.8539 (m-80) REVERT: DB 267 MET cc_start: 0.7469 (tpp) cc_final: 0.6790 (pmm) REVERT: DC 79 GLN cc_start: 0.7928 (mm-40) cc_final: 0.7600 (mm110) REVERT: DC 100 PHE cc_start: 0.8244 (m-10) cc_final: 0.7749 (m-80) REVERT: DC 115 GLN cc_start: 0.8037 (mp10) cc_final: 0.7811 (mp10) REVERT: DC 154 MET cc_start: 0.7427 (tmm) cc_final: 0.7122 (tmm) REVERT: DC 157 ASN cc_start: 0.5933 (OUTLIER) cc_final: 0.4864 (p0) REVERT: DC 196 MET cc_start: -0.0192 (mmt) cc_final: -0.0404 (mmt) REVERT: DC 200 PHE cc_start: 0.6499 (m-80) cc_final: 0.5821 (m-80) REVERT: DC 208 TRP cc_start: 0.5552 (m100) cc_final: 0.4971 (m100) REVERT: DC 267 MET cc_start: 0.6730 (ppp) cc_final: 0.6341 (ppp) REVERT: DC 282 ASN cc_start: 0.8916 (m-40) cc_final: 0.8655 (p0) REVERT: DC 309 GLU cc_start: 0.8345 (mt-10) cc_final: 0.7207 (mm-30) REVERT: DC 390 LYS cc_start: 0.9038 (ttpp) cc_final: 0.8724 (ttpp) REVERT: DC 392 GLN cc_start: 0.8939 (tp40) cc_final: 0.8397 (tp-100) REVERT: DD 112 GLN cc_start: 0.8610 (mp10) cc_final: 0.8332 (mp10) REVERT: DD 217 ASP cc_start: 0.0810 (OUTLIER) cc_final: 0.0495 (m-30) REVERT: DE 79 GLN cc_start: 0.7134 (OUTLIER) cc_final: 0.6633 (mp-120) REVERT: DE 101 LYS cc_start: 0.8849 (ptmm) cc_final: 0.8473 (ptpp) REVERT: DE 114 MET cc_start: 0.7530 (mmm) cc_final: 0.7208 (mmm) REVERT: DE 295 ASN cc_start: 0.8387 (OUTLIER) cc_final: 0.8033 (p0) REVERT: DE 364 SER cc_start: 0.8581 (p) cc_final: 0.8049 (t) REVERT: DF 154 MET cc_start: 0.6085 (tmm) cc_final: 0.5832 (tmm) REVERT: DF 307 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7204 (mp0) REVERT: DG 84 ARG cc_start: 0.7677 (tpt-90) cc_final: 0.6896 (tpt170) REVERT: DG 319 ASN cc_start: 0.7540 (t0) cc_final: 0.7110 (t0) REVERT: DH 41 ASP cc_start: 0.7791 (p0) cc_final: 0.7232 (p0) REVERT: DH 208 TRP cc_start: 0.4130 (m100) cc_final: 0.3118 (m100) REVERT: DH 367 ASP cc_start: 0.6934 (OUTLIER) cc_final: 0.5532 (p0) REVERT: DH 369 SER cc_start: 0.8952 (m) cc_final: 0.8681 (t) REVERT: DH 370 LYS cc_start: 0.8154 (mmtt) cc_final: 0.7896 (mtpp) REVERT: DH 390 LYS cc_start: 0.8953 (tttt) cc_final: 0.8461 (ttmm) REVERT: DI 144 MET cc_start: 0.3375 (ptm) cc_final: 0.2253 (ppp) REVERT: DI 267 MET cc_start: 0.5886 (pmm) cc_final: 0.5363 (ppp) REVERT: DI 390 LYS cc_start: 0.9083 (ttmt) cc_final: 0.8780 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8871 (mtmm) cc_final: 0.8514 (mtpt) REVERT: DJ 111 MET cc_start: 0.8111 (tpp) cc_final: 0.7832 (mpp) REVERT: DJ 267 MET cc_start: 0.5858 (tpt) cc_final: 0.5383 (tpt) REVERT: DK 93 PHE cc_start: 0.6788 (m-10) cc_final: 0.6540 (m-10) REVERT: DK 104 GLU cc_start: 0.6164 (OUTLIER) cc_final: 0.5011 (mm-30) REVERT: DK 111 MET cc_start: 0.8632 (mmm) cc_final: 0.8383 (mmm) REVERT: DK 144 MET cc_start: 0.3182 (mtt) cc_final: 0.2774 (mmt) REVERT: DK 196 MET cc_start: 0.3661 (mmt) cc_final: 0.2833 (mtp) REVERT: DK 267 MET cc_start: 0.3135 (tpp) cc_final: 0.2607 (ptp) outliers start: 570 outliers final: 451 residues processed: 3048 average time/residue: 0.9059 time to fit residues: 4761.4975 Evaluate side-chains 3135 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 2648 time to evaluate : 8.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 202 ASN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 9 LYS Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 185 GLU Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 59 GLN Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 125 ASN Chi-restraints excluded: chain C residue 141 THR Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 242 ILE Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 60 THR Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 164 GLN Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 186 SER Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 92 SER Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 43 ASP Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain I residue 228 GLU Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 82 SER Chi-restraints excluded: chain J residue 100 GLN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 244 SER Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 249 THR Chi-restraints excluded: chain K residue 253 MET Chi-restraints excluded: chain L residue 9 LYS Chi-restraints excluded: chain L residue 25 ASN Chi-restraints excluded: chain L residue 60 THR Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 181 ASP Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 3 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 97 ILE Chi-restraints excluded: chain M residue 100 GLN Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 231 VAL Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 181 ASP Chi-restraints excluded: chain N residue 193 ILE Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 20 ASP Chi-restraints excluded: chain O residue 40 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 190 ASN Chi-restraints excluded: chain O residue 194 GLU Chi-restraints excluded: chain O residue 202 ASN Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain O residue 244 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 42 GLU Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 92 SER Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 111 THR Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 181 ASP Chi-restraints excluded: chain Q residue 189 GLU Chi-restraints excluded: chain Q residue 242 ILE Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 115 THR Chi-restraints excluded: chain R residue 147 LEU Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 175 LEU Chi-restraints excluded: chain R residue 179 MET Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 233 MET Chi-restraints excluded: chain S residue 87 SER Chi-restraints excluded: chain S residue 97 ILE Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 193 ILE Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 89 THR Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 193 ILE Chi-restraints excluded: chain T residue 202 ASN Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain U residue 42 GLU Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 97 ILE Chi-restraints excluded: chain U residue 149 ILE Chi-restraints excluded: chain U residue 150 THR Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 241 GLU Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 90 VAL Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 202 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 88 LEU Chi-restraints excluded: chain b residue 129 VAL Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 150 ASP Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 74 THR Chi-restraints excluded: chain c residue 80 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 121 ILE Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 186 GLN Chi-restraints excluded: chain c residue 231 MET Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 66 MET Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 176 ASP Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain 5 residue 318 ASN Chi-restraints excluded: chain 5 residue 330 THR Chi-restraints excluded: chain 6 residue 312 VAL Chi-restraints excluded: chain 6 residue 316 LEU Chi-restraints excluded: chain 9 residue 312 VAL Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 28 LEU Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 97 ASP Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 9 ILE Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 67 VAL Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 59 THR Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 99 VAL Chi-restraints excluded: chain h residue 109 SER Chi-restraints excluded: chain h residue 122 VAL Chi-restraints excluded: chain h residue 128 LYS Chi-restraints excluded: chain h residue 131 THR Chi-restraints excluded: chain j residue 18 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 107 SER Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 24 GLU Chi-restraints excluded: chain l residue 32 ASN Chi-restraints excluded: chain l residue 35 THR Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 100 VAL Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 121 THR Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain m residue 6 ASP Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 86 LEU Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain m residue 125 SER Chi-restraints excluded: chain m residue 128 LYS Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 47 SER Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 133 VAL Chi-restraints excluded: chain p residue 12 SER Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain p residue 51 VAL Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 70 SER Chi-restraints excluded: chain i residue 76 LEU Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 93 MET Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain i residue 118 VAL Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 126 MET Chi-restraints excluded: chain i residue 131 THR Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 87 TYR Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 92 GLN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 160 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 37 GLN Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 109 ASP Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 194 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain X residue 254 LEU Chi-restraints excluded: chain X residue 259 GLN Chi-restraints excluded: chain q residue 88 VAL Chi-restraints excluded: chain q residue 92 LEU Chi-restraints excluded: chain r residue 84 MET Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain s residue 86 ILE Chi-restraints excluded: chain s residue 92 LEU Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 80 VAL Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 196 MET Chi-restraints excluded: chain DA residue 212 THR Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 300 VAL Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 77 ILE Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 139 ILE Chi-restraints excluded: chain DB residue 142 THR Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 201 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 322 ASN Chi-restraints excluded: chain DB residue 345 LEU Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 8 SER Chi-restraints excluded: chain DC residue 36 THR Chi-restraints excluded: chain DC residue 65 THR Chi-restraints excluded: chain DC residue 69 THR Chi-restraints excluded: chain DC residue 114 MET Chi-restraints excluded: chain DC residue 142 THR Chi-restraints excluded: chain DC residue 143 LEU Chi-restraints excluded: chain DC residue 157 ASN Chi-restraints excluded: chain DC residue 229 THR Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 322 ASN Chi-restraints excluded: chain DC residue 331 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 345 LEU Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DC residue 399 LEU Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 137 ILE Chi-restraints excluded: chain DD residue 153 SER Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 300 VAL Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 369 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 79 GLN Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 97 ASN Chi-restraints excluded: chain DE residue 271 THR Chi-restraints excluded: chain DE residue 279 THR Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DF residue 63 ASP Chi-restraints excluded: chain DF residue 128 ILE Chi-restraints excluded: chain DF residue 168 THR Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 229 THR Chi-restraints excluded: chain DF residue 306 ASN Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DF residue 367 ASP Chi-restraints excluded: chain DG residue 41 ASP Chi-restraints excluded: chain DG residue 52 VAL Chi-restraints excluded: chain DG residue 65 THR Chi-restraints excluded: chain DG residue 151 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 4 SER Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 36 THR Chi-restraints excluded: chain DH residue 58 THR Chi-restraints excluded: chain DH residue 198 VAL Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 337 THR Chi-restraints excluded: chain DH residue 347 THR Chi-restraints excluded: chain DH residue 352 ASN Chi-restraints excluded: chain DH residue 367 ASP Chi-restraints excluded: chain DH residue 388 THR Chi-restraints excluded: chain DI residue 52 VAL Chi-restraints excluded: chain DI residue 57 ILE Chi-restraints excluded: chain DI residue 108 LEU Chi-restraints excluded: chain DI residue 137 ILE Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 243 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 368 LEU Chi-restraints excluded: chain DI residue 395 ILE Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 62 THR Chi-restraints excluded: chain DJ residue 225 THR Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 332 ASN Chi-restraints excluded: chain DJ residue 333 VAL Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 36 THR Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 69 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 104 GLU Chi-restraints excluded: chain DK residue 150 THR Chi-restraints excluded: chain DK residue 173 SER Chi-restraints excluded: chain DK residue 243 THR Chi-restraints excluded: chain DK residue 332 ASN Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 1254 optimal weight: 9.9990 chunk 146 optimal weight: 0.9980 chunk 741 optimal weight: 1.9990 chunk 950 optimal weight: 0.9990 chunk 736 optimal weight: 0.9980 chunk 1095 optimal weight: 0.1980 chunk 726 optimal weight: 0.8980 chunk 1296 optimal weight: 7.9990 chunk 811 optimal weight: 4.9990 chunk 790 optimal weight: 2.9990 chunk 598 optimal weight: 3.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 196 GLN E 51 GLN ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 ASN H 121 GLN K 88 GLN K 90 ASN K 121 GLN L 162 GLN ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 252 GLN M 259 GLN N 235 GLN ** N 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 164 GLN R 259 GLN S 252 GLN T 100 GLN T 235 GLN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN ** c 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 17 ASN l 21 GLN ** m 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 21 GLN o 108 GLN i 46 GLN i 104 ASN i 115 ASN k 32 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN ** X 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 121 GLN X 252 GLN q 97 GLN r 55 GLN r 90 ASN t 55 GLN t 83 GLN t 90 ASN DA 329 GLN DA 352 ASN DA 381 ASN DA 394 GLN DB 22 ASN DB 26 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 157 ASN ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 97 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 394 GLN ** DG 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN ** DH 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 129 GLN ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 80 ASN DJ 112 GLN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8282 moved from start: 0.3302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 102909 Z= 0.168 Angle : 0.526 13.542 139938 Z= 0.268 Chirality : 0.040 0.227 16520 Planarity : 0.003 0.041 18779 Dihedral : 4.139 71.133 14421 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 9.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 4.42 % Allowed : 19.41 % Favored : 76.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.03 (0.08), residues: 13465 helix: 3.78 (0.08), residues: 3495 sheet: -0.53 (0.09), residues: 3065 loop : -0.36 (0.08), residues: 6905 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRPDB 208 HIS 0.003 0.000 HISDJ 194 PHE 0.036 0.001 PHE n 11 TYR 0.028 0.001 TYRDG 211 ARG 0.008 0.000 ARG M 153 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3248 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 2761 time to evaluate : 9.524 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: A 85 ASN cc_start: 0.7929 (m-40) cc_final: 0.7695 (t0) REVERT: A 164 GLN cc_start: 0.7553 (OUTLIER) cc_final: 0.7317 (pm20) REVERT: A 208 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8455 (mm) REVERT: A 233 MET cc_start: 0.8054 (OUTLIER) cc_final: 0.7819 (mtm) REVERT: A 256 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.8111 (ttmm) REVERT: B 9 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8824 (mtpt) REVERT: B 16 GLN cc_start: 0.8225 (tp40) cc_final: 0.7695 (tp40) REVERT: B 45 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8694 (pt) REVERT: B 46 TYR cc_start: 0.8523 (m-80) cc_final: 0.8037 (m-80) REVERT: B 51 GLN cc_start: 0.8455 (tp40) cc_final: 0.7914 (tp40) REVERT: B 232 ASN cc_start: 0.8666 (m-40) cc_final: 0.8193 (m-40) REVERT: D 58 GLU cc_start: 0.7952 (tm-30) cc_final: 0.7695 (tm-30) REVERT: D 59 GLN cc_start: 0.8694 (pm20) cc_final: 0.8264 (pm20) REVERT: D 123 ASP cc_start: 0.7510 (p0) cc_final: 0.7242 (p0) REVERT: D 209 ASN cc_start: 0.8584 (m110) cc_final: 0.8251 (t0) REVERT: D 245 LYS cc_start: 0.8470 (tptt) cc_final: 0.8080 (mmmm) REVERT: E 154 ASP cc_start: 0.7733 (p0) cc_final: 0.7494 (p0) REVERT: F 13 ASP cc_start: 0.8085 (t0) cc_final: 0.7631 (t0) REVERT: F 78 GLU cc_start: 0.7956 (pt0) cc_final: 0.7731 (pt0) REVERT: F 215 TYR cc_start: 0.8273 (m-80) cc_final: 0.7926 (m-80) REVERT: F 245 LYS cc_start: 0.8829 (tppt) cc_final: 0.8519 (tptp) REVERT: G 38 ARG cc_start: 0.8283 (ttp-110) cc_final: 0.7943 (ttp80) REVERT: G 153 ARG cc_start: 0.8529 (tpp80) cc_final: 0.8241 (tpp-160) REVERT: G 202 ASN cc_start: 0.8816 (OUTLIER) cc_final: 0.8355 (p0) REVERT: G 245 LYS cc_start: 0.9452 (tppp) cc_final: 0.9013 (mmtp) REVERT: H 202 ASN cc_start: 0.7765 (OUTLIER) cc_final: 0.7502 (p0) REVERT: I 153 ARG cc_start: 0.8235 (tpp80) cc_final: 0.7927 (tpp80) REVERT: I 240 TYR cc_start: 0.8923 (t80) cc_final: 0.8721 (t80) REVERT: I 259 GLN cc_start: 0.7936 (tp40) cc_final: 0.7418 (tp40) REVERT: J 19 MET cc_start: 0.9088 (tpp) cc_final: 0.8514 (tpp) REVERT: J 175 LEU cc_start: 0.8350 (OUTLIER) cc_final: 0.8039 (pp) REVERT: J 253 MET cc_start: 0.8809 (ttm) cc_final: 0.8348 (mtp) REVERT: J 256 LYS cc_start: 0.8032 (tptp) cc_final: 0.7668 (tptt) REVERT: K 106 MET cc_start: 0.8304 (tpp) cc_final: 0.7965 (tpt) REVERT: K 164 GLN cc_start: 0.8575 (mp10) cc_final: 0.7966 (mp10) REVERT: K 232 ASN cc_start: 0.8692 (m-40) cc_final: 0.8364 (m-40) REVERT: L 25 ASN cc_start: 0.8804 (OUTLIER) cc_final: 0.8486 (m110) REVERT: L 106 MET cc_start: 0.7951 (tpt) cc_final: 0.7623 (tpt) REVERT: L 181 ASP cc_start: 0.8743 (OUTLIER) cc_final: 0.8480 (p0) REVERT: L 185 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7490 (tp30) REVERT: L 240 TYR cc_start: 0.8944 (t80) cc_final: 0.8332 (t80) REVERT: M 97 ILE cc_start: 0.8947 (OUTLIER) cc_final: 0.8721 (tt) REVERT: M 179 MET cc_start: 0.8128 (tpp) cc_final: 0.7923 (tpp) REVERT: M 242 ILE cc_start: 0.9359 (mm) cc_final: 0.9106 (tp) REVERT: N 36 ARG cc_start: 0.8128 (tmm-80) cc_final: 0.7866 (ptm-80) REVERT: N 38 ARG cc_start: 0.8495 (ttp80) cc_final: 0.8199 (ttp80) REVERT: N 202 ASN cc_start: 0.8540 (OUTLIER) cc_final: 0.8054 (p0) REVERT: N 245 LYS cc_start: 0.9072 (tptt) cc_final: 0.8772 (tppp) REVERT: N 259 GLN cc_start: 0.7747 (mm-40) cc_final: 0.7527 (mm-40) REVERT: O 16 GLN cc_start: 0.8596 (tp-100) cc_final: 0.8361 (tp-100) REVERT: O 98 LYS cc_start: 0.8520 (tttp) cc_final: 0.8100 (ttpt) REVERT: O 241 GLU cc_start: 0.6516 (OUTLIER) cc_final: 0.5533 (tp30) REVERT: O 255 GLN cc_start: 0.8775 (tm-30) cc_final: 0.8235 (tm-30) REVERT: P 225 ASN cc_start: 0.9140 (t0) cc_final: 0.8739 (t0) REVERT: P 256 LYS cc_start: 0.9101 (tppt) cc_final: 0.8714 (tptp) REVERT: Q 50 ARG cc_start: 0.7186 (tpp-160) cc_final: 0.6523 (tpp-160) REVERT: Q 51 GLN cc_start: 0.8226 (mt0) cc_final: 0.7552 (pm20) REVERT: Q 88 GLN cc_start: 0.8318 (tt0) cc_final: 0.8079 (tt0) REVERT: Q 148 SER cc_start: 0.8707 (p) cc_final: 0.8352 (p) REVERT: Q 203 GLU cc_start: 0.7931 (tp30) cc_final: 0.7606 (tp30) REVERT: R 13 ASP cc_start: 0.8187 (t70) cc_final: 0.7748 (t0) REVERT: R 43 ASP cc_start: 0.8779 (OUTLIER) cc_final: 0.8286 (p0) REVERT: R 241 GLU cc_start: 0.8258 (mt-10) cc_final: 0.8030 (mt-10) REVERT: S 43 ASP cc_start: 0.8432 (p0) cc_final: 0.8119 (p0) REVERT: S 194 GLU cc_start: 0.8225 (pp20) cc_final: 0.7804 (pp20) REVERT: S 241 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7883 (mm-30) REVERT: T 16 GLN cc_start: 0.8498 (tp-100) cc_final: 0.8271 (tp-100) REVERT: T 90 ASN cc_start: 0.8619 (t0) cc_final: 0.8144 (t0) REVERT: T 98 LYS cc_start: 0.8618 (ttmt) cc_final: 0.8332 (ttpt) REVERT: T 111 THR cc_start: 0.9137 (t) cc_final: 0.8831 (p) REVERT: T 185 GLU cc_start: 0.8100 (tm-30) cc_final: 0.7115 (tm-30) REVERT: T 189 GLU cc_start: 0.7300 (tp30) cc_final: 0.7068 (tp30) REVERT: T 203 GLU cc_start: 0.7568 (pp20) cc_final: 0.7225 (pp20) REVERT: T 259 GLN cc_start: 0.7946 (tm-30) cc_final: 0.7682 (tm-30) REVERT: a 176 ASP cc_start: 0.9007 (p0) cc_final: 0.8695 (p0) REVERT: a 202 MET cc_start: 0.7505 (OUTLIER) cc_final: 0.7196 (ptm) REVERT: a 246 GLN cc_start: 0.7812 (tm-30) cc_final: 0.7537 (tm-30) REVERT: b 9 MET cc_start: 0.8569 (ppp) cc_final: 0.8204 (ppp) REVERT: b 50 SER cc_start: 0.8113 (t) cc_final: 0.7737 (m) REVERT: b 88 LEU cc_start: 0.8506 (OUTLIER) cc_final: 0.8264 (mt) REVERT: b 134 GLU cc_start: 0.6602 (mp0) cc_final: 0.6230 (mp0) REVERT: c 170 GLU cc_start: 0.7782 (pm20) cc_final: 0.7535 (pm20) REVERT: c 230 GLN cc_start: 0.9217 (mp10) cc_final: 0.8689 (mp10) REVERT: c 231 MET cc_start: 0.8371 (OUTLIER) cc_final: 0.7742 (mpp) REVERT: d 106 GLN cc_start: 0.8336 (mm110) cc_final: 0.8052 (mm110) REVERT: d 176 ASP cc_start: 0.8148 (p0) cc_final: 0.7797 (p0) REVERT: d 184 GLU cc_start: 0.8629 (pp20) cc_final: 0.8306 (pp20) REVERT: d 219 ASP cc_start: 0.8082 (m-30) cc_final: 0.7656 (m-30) REVERT: d 245 ASN cc_start: 0.8023 (p0) cc_final: 0.7385 (p0) REVERT: e 65 ASP cc_start: 0.8467 (p0) cc_final: 0.8243 (p0) REVERT: e 220 MET cc_start: 0.7956 (mtm) cc_final: 0.7527 (mtm) REVERT: e 246 GLN cc_start: 0.8309 (pp30) cc_final: 0.7933 (pp30) REVERT: f 79 GLU cc_start: 0.7978 (tp30) cc_final: 0.7694 (tp30) REVERT: g 128 LYS cc_start: 0.9044 (tptm) cc_final: 0.8751 (ttmt) REVERT: h 30 ASN cc_start: 0.8983 (m110) cc_final: 0.8666 (m-40) REVERT: h 45 LYS cc_start: 0.9164 (ptpt) cc_final: 0.8165 (ptpp) REVERT: h 46 GLN cc_start: 0.7934 (mm-40) cc_final: 0.7656 (mm-40) REVERT: j 38 ASP cc_start: 0.9184 (p0) cc_final: 0.8887 (p0) REVERT: j 69 GLU cc_start: 0.7531 (mm-30) cc_final: 0.6855 (mm-30) REVERT: j 75 LYS cc_start: 0.8974 (ptpp) cc_final: 0.8535 (ptpp) REVERT: j 82 ASN cc_start: 0.8255 (m-40) cc_final: 0.7805 (m-40) REVERT: j 93 MET cc_start: 0.8976 (mmt) cc_final: 0.8706 (mmt) REVERT: j 102 MET cc_start: 0.8867 (mmm) cc_final: 0.8482 (mmm) REVERT: j 117 GLU cc_start: 0.8898 (tp30) cc_final: 0.8475 (tp30) REVERT: j 121 THR cc_start: 0.9026 (m) cc_final: 0.8708 (m) REVERT: l 109 PHE cc_start: 0.9021 (t80) cc_final: 0.8807 (t80) REVERT: l 114 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8631 (mt) REVERT: l 130 MET cc_start: 0.8695 (tpt) cc_final: 0.8057 (tpp) REVERT: l 132 ASN cc_start: 0.9148 (OUTLIER) cc_final: 0.8725 (t0) REVERT: m 96 ASP cc_start: 0.7845 (p0) cc_final: 0.7514 (p0) REVERT: m 131 MET cc_start: 0.8837 (tpp) cc_final: 0.8557 (tpt) REVERT: o 111 ASP cc_start: 0.8652 (t0) cc_final: 0.8232 (t0) REVERT: o 126 GLN cc_start: 0.9379 (tm-30) cc_final: 0.8815 (tm-30) REVERT: p 46 GLN cc_start: 0.8417 (mm-40) cc_final: 0.7877 (mm-40) REVERT: p 74 GLU cc_start: 0.7143 (tm-30) cc_final: 0.6800 (tm-30) REVERT: p 123 LYS cc_start: 0.9253 (tttt) cc_final: 0.8331 (ttmt) REVERT: p 124 SER cc_start: 0.9507 (m) cc_final: 0.8972 (t) REVERT: p 128 LYS cc_start: 0.9321 (mttp) cc_final: 0.8924 (mttp) REVERT: i 69 GLU cc_start: 0.8032 (mp0) cc_final: 0.7758 (mm-30) REVERT: i 75 LYS cc_start: 0.8745 (mttp) cc_final: 0.8499 (mttp) REVERT: i 101 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.7412 (mp0) REVERT: i 112 TYR cc_start: 0.9006 (t80) cc_final: 0.8661 (t80) REVERT: k 13 GLN cc_start: 0.8321 (mt0) cc_final: 0.7842 (mt0) REVERT: k 24 GLU cc_start: 0.8693 (tm-30) cc_final: 0.8356 (tm-30) REVERT: k 85 LEU cc_start: 0.8760 (mt) cc_final: 0.8489 (tp) REVERT: k 128 LYS cc_start: 0.8323 (ttmm) cc_final: 0.7960 (mmtm) REVERT: n 53 MET cc_start: 0.8670 (tpt) cc_final: 0.8233 (tpt) REVERT: n 87 TYR cc_start: 0.9038 (m-80) cc_final: 0.8593 (m-10) REVERT: V 121 GLN cc_start: 0.8518 (mt0) cc_final: 0.8192 (pt0) REVERT: V 175 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8218 (pp) REVERT: W 255 GLN cc_start: 0.7961 (tm-30) cc_final: 0.7683 (tm-30) REVERT: W 260 LEU cc_start: 0.7902 (OUTLIER) cc_final: 0.7597 (tp) REVERT: X 28 ASN cc_start: 0.8280 (OUTLIER) cc_final: 0.7622 (p0) REVERT: X 66 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8659 (pp) REVERT: X 100 GLN cc_start: 0.8310 (mp10) cc_final: 0.7974 (pt0) REVERT: X 125 ASN cc_start: 0.8505 (t0) cc_final: 0.8270 (t0) REVERT: X 202 ASN cc_start: 0.8138 (t0) cc_final: 0.7539 (t0) REVERT: X 215 TYR cc_start: 0.8262 (m-10) cc_final: 0.7813 (m-10) REVERT: X 245 LYS cc_start: 0.8837 (tptm) cc_final: 0.8637 (tttm) REVERT: X 255 GLN cc_start: 0.8748 (tt0) cc_final: 0.8373 (tm-30) REVERT: q 63 GLU cc_start: 0.8624 (tp30) cc_final: 0.8302 (tp30) REVERT: q 70 ASP cc_start: 0.8208 (p0) cc_final: 0.7796 (p0) REVERT: q 77 LYS cc_start: 0.8549 (mttt) cc_final: 0.8127 (mttt) REVERT: q 91 LYS cc_start: 0.8897 (mmtt) cc_final: 0.7995 (tttt) REVERT: r 39 HIS cc_start: 0.6720 (t-90) cc_final: 0.6275 (m90) REVERT: r 43 ASP cc_start: 0.7178 (m-30) cc_final: 0.6934 (m-30) REVERT: r 76 GLN cc_start: 0.8402 (mm110) cc_final: 0.7925 (mm110) REVERT: r 102 MET cc_start: 0.6260 (tpp) cc_final: 0.5957 (tpp) REVERT: s 74 ASP cc_start: 0.8009 (t70) cc_final: 0.7683 (t0) REVERT: s 83 GLN cc_start: 0.8891 (tp40) cc_final: 0.8546 (tp40) REVERT: s 86 ILE cc_start: 0.9195 (tt) cc_final: 0.8731 (pt) REVERT: s 91 LYS cc_start: 0.9244 (tppt) cc_final: 0.8960 (mmtt) REVERT: s 102 MET cc_start: 0.7752 (ppp) cc_final: 0.6721 (ppp) REVERT: t 74 ASP cc_start: 0.8152 (m-30) cc_final: 0.7847 (m-30) REVERT: t 75 MET cc_start: 0.8209 (mmm) cc_final: 0.7937 (mtp) REVERT: t 84 MET cc_start: 0.8683 (ttm) cc_final: 0.8377 (ttp) REVERT: t 91 LYS cc_start: 0.9143 (tppt) cc_final: 0.7702 (tttt) REVERT: u 83 GLN cc_start: 0.8763 (tm-30) cc_final: 0.8316 (tp40) REVERT: u 91 LYS cc_start: 0.9475 (tppt) cc_final: 0.8237 (tttt) REVERT: u 97 GLN cc_start: 0.8870 (tp-100) cc_final: 0.8664 (tp-100) REVERT: u 98 GLU cc_start: 0.8673 (tm-30) cc_final: 0.8390 (tm-30) REVERT: v 82 MET cc_start: 0.8812 (tpp) cc_final: 0.8439 (tpp) REVERT: v 86 ILE cc_start: 0.9250 (OUTLIER) cc_final: 0.8968 (mp) REVERT: DA 17 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8920 (tt) REVERT: DA 79 GLN cc_start: 0.8039 (mm-40) cc_final: 0.7830 (mm-40) REVERT: DA 114 MET cc_start: 0.7979 (mpp) cc_final: 0.7621 (mpp) REVERT: DA 329 GLN cc_start: 0.8207 (mm110) cc_final: 0.7989 (mm110) REVERT: DA 371 GLU cc_start: 0.8347 (OUTLIER) cc_final: 0.7686 (mp0) REVERT: DB 77 ILE cc_start: 0.8978 (OUTLIER) cc_final: 0.8602 (mp) REVERT: DB 94 TYR cc_start: 0.9138 (m-80) cc_final: 0.8492 (m-80) REVERT: DB 267 MET cc_start: 0.7445 (tpp) cc_final: 0.6929 (pmm) REVERT: DC 79 GLN cc_start: 0.7861 (mm-40) cc_final: 0.7560 (mm110) REVERT: DC 100 PHE cc_start: 0.8258 (m-10) cc_final: 0.7818 (m-80) REVERT: DC 154 MET cc_start: 0.7606 (tmm) cc_final: 0.7346 (tmm) REVERT: DC 157 ASN cc_start: 0.5883 (OUTLIER) cc_final: 0.5433 (p0) REVERT: DC 200 PHE cc_start: 0.6462 (m-80) cc_final: 0.5755 (m-10) REVERT: DC 201 VAL cc_start: 0.2677 (OUTLIER) cc_final: 0.2400 (t) REVERT: DC 208 TRP cc_start: 0.5429 (m100) cc_final: 0.5008 (m100) REVERT: DC 267 MET cc_start: 0.6712 (ppp) cc_final: 0.6403 (ppp) REVERT: DC 282 ASN cc_start: 0.8934 (m-40) cc_final: 0.8692 (p0) REVERT: DC 309 GLU cc_start: 0.8346 (mt-10) cc_final: 0.7237 (mm-30) REVERT: DC 329 GLN cc_start: 0.8289 (mm110) cc_final: 0.7980 (mm110) REVERT: DC 390 LYS cc_start: 0.9052 (ttpp) cc_final: 0.8762 (ttpp) REVERT: DD 112 GLN cc_start: 0.8607 (mp10) cc_final: 0.8336 (mp10) REVERT: DD 217 ASP cc_start: 0.1262 (OUTLIER) cc_final: 0.0651 (m-30) REVERT: DD 345 LEU cc_start: 0.9099 (mm) cc_final: 0.8872 (mm) REVERT: DD 393 ASP cc_start: 0.8310 (t0) cc_final: 0.8066 (t0) REVERT: DE 79 GLN cc_start: 0.7052 (OUTLIER) cc_final: 0.6524 (mp-120) REVERT: DE 97 ASN cc_start: 0.7456 (OUTLIER) cc_final: 0.7048 (p0) REVERT: DE 101 LYS cc_start: 0.8861 (ptmm) cc_final: 0.8313 (ptpp) REVERT: DE 111 MET cc_start: 0.8650 (mmm) cc_final: 0.8151 (mmm) REVERT: DE 114 MET cc_start: 0.7310 (mmm) cc_final: 0.6986 (mmm) REVERT: DE 295 ASN cc_start: 0.8381 (OUTLIER) cc_final: 0.8045 (p0) REVERT: DE 364 SER cc_start: 0.8596 (p) cc_final: 0.8085 (t) REVERT: DF 154 MET cc_start: 0.6105 (tmm) cc_final: 0.5898 (tmm) REVERT: DF 307 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7176 (mp0) REVERT: DG 84 ARG cc_start: 0.7695 (tpt-90) cc_final: 0.6973 (tpt170) REVERT: DG 319 ASN cc_start: 0.7510 (t0) cc_final: 0.7095 (t0) REVERT: DH 36 THR cc_start: 0.9040 (OUTLIER) cc_final: 0.8654 (p) REVERT: DH 41 ASP cc_start: 0.7654 (p0) cc_final: 0.7109 (p0) REVERT: DH 208 TRP cc_start: 0.4204 (m100) cc_final: 0.3169 (m100) REVERT: DH 367 ASP cc_start: 0.6745 (OUTLIER) cc_final: 0.5343 (p0) REVERT: DH 369 SER cc_start: 0.8891 (m) cc_final: 0.8638 (t) REVERT: DH 390 LYS cc_start: 0.8941 (tttt) cc_final: 0.8449 (ttmm) REVERT: DI 144 MET cc_start: 0.3560 (ptm) cc_final: 0.2481 (ppp) REVERT: DI 267 MET cc_start: 0.5832 (pmm) cc_final: 0.5261 (ppp) REVERT: DI 390 LYS cc_start: 0.9027 (ttmt) cc_final: 0.8771 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8829 (mtmm) cc_final: 0.8459 (mtpt) REVERT: DJ 267 MET cc_start: 0.5914 (tpt) cc_final: 0.5447 (tpt) REVERT: DK 93 PHE cc_start: 0.6668 (m-10) cc_final: 0.6433 (m-10) REVERT: DK 104 GLU cc_start: 0.6164 (OUTLIER) cc_final: 0.5005 (mm-30) REVERT: DK 111 MET cc_start: 0.8398 (mmm) cc_final: 0.8160 (mmm) REVERT: DK 144 MET cc_start: 0.3172 (mtt) cc_final: 0.2764 (mmt) REVERT: DK 267 MET cc_start: 0.3192 (tpp) cc_final: 0.2654 (ptp) outliers start: 487 outliers final: 372 residues processed: 3042 average time/residue: 0.9169 time to fit residues: 4802.0437 Evaluate side-chains 3093 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 2682 time to evaluate : 9.276 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 202 ASN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 9 LYS Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 141 THR Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 186 SER Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain F residue 45 LEU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain I residue 228 GLU Chi-restraints excluded: chain I residue 244 SER Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 97 ILE Chi-restraints excluded: chain J residue 100 GLN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 244 SER Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 253 MET Chi-restraints excluded: chain L residue 9 LYS Chi-restraints excluded: chain L residue 25 ASN Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 181 ASP Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 3 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 97 ILE Chi-restraints excluded: chain M residue 100 GLN Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 231 VAL Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 100 GLN Chi-restraints excluded: chain N residue 160 THR Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 181 ASP Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 20 ASP Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 194 GLU Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 13 ASP Chi-restraints excluded: chain Q residue 42 GLU Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 158 SER Chi-restraints excluded: chain Q residue 181 ASP Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 115 THR Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 175 LEU Chi-restraints excluded: chain R residue 179 MET Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 233 MET Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 193 ILE Chi-restraints excluded: chain T residue 202 ASN Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain U residue 42 GLU Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 149 ILE Chi-restraints excluded: chain U residue 150 THR Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 241 GLU Chi-restraints excluded: chain a residue 18 GLN Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 202 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 88 LEU Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 67 THR Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 74 THR Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 121 ILE Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 186 GLN Chi-restraints excluded: chain c residue 231 MET Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain d residue 198 SER Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 66 MET Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain 5 residue 318 ASN Chi-restraints excluded: chain 6 residue 312 VAL Chi-restraints excluded: chain 9 residue 328 ILE Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 28 LEU Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain g residue 9 ILE Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 67 VAL Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 99 VAL Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain h residue 131 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 107 SER Chi-restraints excluded: chain j residue 126 MET Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 32 ASN Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 100 VAL Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain m residue 3 ASP Chi-restraints excluded: chain m residue 6 ASP Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain o residue 5 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 38 ASP Chi-restraints excluded: chain i residue 46 GLN Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 76 LEU Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain k residue 14 GLU Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 87 TYR Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 92 GLN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 28 ASN Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 194 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain X residue 254 LEU Chi-restraints excluded: chain X residue 259 GLN Chi-restraints excluded: chain q residue 92 LEU Chi-restraints excluded: chain r residue 84 MET Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 79 SER Chi-restraints excluded: chain t residue 58 LYS Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 80 VAL Chi-restraints excluded: chain v residue 86 ILE Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 196 MET Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 300 VAL Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 75 VAL Chi-restraints excluded: chain DB residue 77 ILE Chi-restraints excluded: chain DB residue 80 ASN Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 139 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 201 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 356 LEU Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 36 THR Chi-restraints excluded: chain DC residue 65 THR Chi-restraints excluded: chain DC residue 114 MET Chi-restraints excluded: chain DC residue 142 THR Chi-restraints excluded: chain DC residue 143 LEU Chi-restraints excluded: chain DC residue 157 ASN Chi-restraints excluded: chain DC residue 201 VAL Chi-restraints excluded: chain DC residue 229 THR Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 331 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 345 LEU Chi-restraints excluded: chain DC residue 367 ASP Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DC residue 399 LEU Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 137 ILE Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 300 VAL Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 79 GLN Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 97 ASN Chi-restraints excluded: chain DE residue 133 ASN Chi-restraints excluded: chain DE residue 271 THR Chi-restraints excluded: chain DE residue 279 THR Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DF residue 168 THR Chi-restraints excluded: chain DF residue 306 ASN Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DF residue 391 THR Chi-restraints excluded: chain DG residue 52 VAL Chi-restraints excluded: chain DG residue 151 THR Chi-restraints excluded: chain DG residue 201 VAL Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 4 SER Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 36 THR Chi-restraints excluded: chain DH residue 198 VAL Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 337 THR Chi-restraints excluded: chain DH residue 352 ASN Chi-restraints excluded: chain DH residue 367 ASP Chi-restraints excluded: chain DI residue 52 VAL Chi-restraints excluded: chain DI residue 57 ILE Chi-restraints excluded: chain DI residue 137 ILE Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 243 THR Chi-restraints excluded: chain DI residue 368 LEU Chi-restraints excluded: chain DI residue 394 GLN Chi-restraints excluded: chain DI residue 395 ILE Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 62 THR Chi-restraints excluded: chain DJ residue 80 ASN Chi-restraints excluded: chain DJ residue 112 GLN Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 332 ASN Chi-restraints excluded: chain DJ residue 333 VAL Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 36 THR Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 69 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 104 GLU Chi-restraints excluded: chain DK residue 173 SER Chi-restraints excluded: chain DK residue 243 THR Chi-restraints excluded: chain DK residue 332 ASN Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 802 optimal weight: 0.0870 chunk 517 optimal weight: 5.9990 chunk 774 optimal weight: 0.8980 chunk 390 optimal weight: 2.9990 chunk 254 optimal weight: 3.9990 chunk 251 optimal weight: 1.9990 chunk 824 optimal weight: 0.0050 chunk 883 optimal weight: 1.9990 chunk 640 optimal weight: 0.0770 chunk 120 optimal weight: 6.9990 chunk 1018 optimal weight: 0.1980 overall best weight: 0.2530 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN D 196 GLN E 137 GLN ** E 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 174 ASN ** H 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 ASN H 121 GLN H 196 GLN I 252 GLN ** I 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 121 GLN L 162 GLN L 169 GLN M 90 ASN M 252 GLN N 235 GLN ** N 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 121 GLN R 259 GLN S 252 GLN T 100 GLN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN ** c 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 28 ASN ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 113 GLN ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 113 GLN l 17 ASN m 112 ASN o 21 GLN o 108 GLN i 17 GLN i 115 ASN k 32 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN X 67 GLN X 85 ASN q 97 GLN r 55 GLN r 90 ASN t 90 ASN ** DA 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 157 ASN DC 392 GLN ** DE 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 97 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN ** DG 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DG 213 HIS ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 401 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8252 moved from start: 0.3383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.074 102909 Z= 0.144 Angle : 0.528 13.116 139938 Z= 0.268 Chirality : 0.040 0.304 16520 Planarity : 0.003 0.047 18779 Dihedral : 4.019 72.141 14419 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 9.91 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.65 % Favored : 96.35 % Rotamer: Outliers : 3.63 % Allowed : 20.54 % Favored : 75.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % 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: 1.10 (0.08), residues: 13465 helix: 3.86 (0.08), residues: 3494 sheet: -0.46 (0.09), residues: 2991 loop : -0.35 (0.08), residues: 6980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRPDB 208 HIS 0.002 0.000 HISDJ 194 PHE 0.031 0.001 PHE n 11 TYR 0.019 0.001 TYRDG 178 ARG 0.014 0.000 ARG d 243 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3225 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 2825 time to evaluate : 8.489 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: A 78 GLU cc_start: 0.8612 (pm20) cc_final: 0.8330 (pm20) REVERT: A 85 ASN cc_start: 0.7906 (m-40) cc_final: 0.7681 (t0) REVERT: A 208 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8363 (mm) REVERT: B 16 GLN cc_start: 0.8194 (tp40) cc_final: 0.7654 (tp40) REVERT: B 20 ASP cc_start: 0.7479 (m-30) cc_final: 0.6931 (m-30) REVERT: B 38 ARG cc_start: 0.8597 (ttp-110) cc_final: 0.8363 (ttp-110) REVERT: B 46 TYR cc_start: 0.8484 (m-80) cc_final: 0.8055 (m-80) REVERT: B 51 GLN cc_start: 0.8436 (tp40) cc_final: 0.8142 (tp40) REVERT: D 58 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7598 (tm-30) REVERT: D 59 GLN cc_start: 0.8715 (pm20) cc_final: 0.8236 (pm20) REVERT: D 106 MET cc_start: 0.8340 (tpp) cc_final: 0.7946 (tpp) REVERT: D 123 ASP cc_start: 0.7494 (p0) cc_final: 0.7254 (p0) REVERT: D 189 GLU cc_start: 0.8208 (mp0) cc_final: 0.7835 (tp30) REVERT: D 209 ASN cc_start: 0.8563 (m110) cc_final: 0.8256 (t0) REVERT: D 245 LYS cc_start: 0.8384 (tptt) cc_final: 0.7987 (mmmm) REVERT: D 255 GLN cc_start: 0.8824 (tm-30) cc_final: 0.8471 (tt0) REVERT: E 45 LEU cc_start: 0.8801 (pt) cc_final: 0.8528 (pp) REVERT: E 137 GLN cc_start: 0.7585 (mm110) cc_final: 0.7322 (mm110) REVERT: E 154 ASP cc_start: 0.7686 (p0) cc_final: 0.7461 (p0) REVERT: E 240 TYR cc_start: 0.8765 (t80) cc_final: 0.8369 (t80) REVERT: E 245 LYS cc_start: 0.9190 (ttmm) cc_final: 0.8759 (tptp) REVERT: F 13 ASP cc_start: 0.8002 (t0) cc_final: 0.7539 (t0) REVERT: F 215 TYR cc_start: 0.8265 (m-80) cc_final: 0.7924 (m-80) REVERT: F 245 LYS cc_start: 0.8774 (tppt) cc_final: 0.8482 (tptp) REVERT: G 38 ARG cc_start: 0.8276 (ttp-110) cc_final: 0.7952 (ttp80) REVERT: G 153 ARG cc_start: 0.8511 (tpp80) cc_final: 0.8309 (tpp-160) REVERT: G 202 ASN cc_start: 0.8821 (OUTLIER) cc_final: 0.8367 (p0) REVERT: G 245 LYS cc_start: 0.9412 (tppp) cc_final: 0.9092 (mmtm) REVERT: J 19 MET cc_start: 0.9132 (tpp) cc_final: 0.8516 (tpp) REVERT: J 175 LEU cc_start: 0.8155 (OUTLIER) cc_final: 0.7829 (pp) REVERT: J 253 MET cc_start: 0.8724 (ttm) cc_final: 0.8297 (mtp) REVERT: K 137 GLN cc_start: 0.7200 (tp40) cc_final: 0.6849 (tm-30) REVERT: K 164 GLN cc_start: 0.8538 (mp10) cc_final: 0.7976 (mp10) REVERT: K 232 ASN cc_start: 0.8633 (m-40) cc_final: 0.8309 (m-40) REVERT: L 240 TYR cc_start: 0.8905 (t80) cc_final: 0.8349 (t80) REVERT: M 28 ASN cc_start: 0.8899 (p0) cc_final: 0.8552 (p0) REVERT: M 32 ASN cc_start: 0.8608 (m-40) cc_final: 0.8268 (m-40) REVERT: M 178 PHE cc_start: 0.8923 (m-80) cc_final: 0.8348 (m-10) REVERT: N 36 ARG cc_start: 0.8099 (tmm-80) cc_final: 0.7843 (ptm-80) REVERT: N 98 LYS cc_start: 0.8699 (tttt) cc_final: 0.8485 (tttt) REVERT: N 202 ASN cc_start: 0.8518 (OUTLIER) cc_final: 0.8017 (p0) REVERT: N 245 LYS cc_start: 0.9045 (tptt) cc_final: 0.8725 (tppp) REVERT: N 259 GLN cc_start: 0.7715 (mm-40) cc_final: 0.7425 (mm-40) REVERT: O 16 GLN cc_start: 0.8588 (tp-100) cc_final: 0.8361 (tp-100) REVERT: O 98 LYS cc_start: 0.8558 (tttp) cc_final: 0.8173 (ttpt) REVERT: O 175 LEU cc_start: 0.8130 (pp) cc_final: 0.7918 (pp) REVERT: O 255 GLN cc_start: 0.8773 (tm-30) cc_final: 0.8211 (tm-30) REVERT: P 225 ASN cc_start: 0.9117 (t0) cc_final: 0.8778 (t0) REVERT: P 256 LYS cc_start: 0.9021 (tppt) cc_final: 0.8669 (tptp) REVERT: Q 51 GLN cc_start: 0.8218 (mt0) cc_final: 0.7852 (pm20) REVERT: Q 88 GLN cc_start: 0.8253 (tt0) cc_final: 0.7992 (tt0) REVERT: Q 203 GLU cc_start: 0.7900 (tp30) cc_final: 0.7583 (tp30) REVERT: R 13 ASP cc_start: 0.8168 (t70) cc_final: 0.7735 (t0) REVERT: R 43 ASP cc_start: 0.8726 (OUTLIER) cc_final: 0.8292 (p0) REVERT: S 43 ASP cc_start: 0.8370 (p0) cc_final: 0.8090 (p0) REVERT: S 194 GLU cc_start: 0.8212 (pp20) cc_final: 0.7797 (pp20) REVERT: S 241 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7885 (mm-30) REVERT: T 90 ASN cc_start: 0.8614 (t0) cc_final: 0.8162 (t0) REVERT: T 98 LYS cc_start: 0.8553 (ttmt) cc_final: 0.8263 (ttpt) REVERT: T 185 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7066 (tm-30) REVERT: T 189 GLU cc_start: 0.7349 (tp30) cc_final: 0.7087 (tp30) REVERT: T 203 GLU cc_start: 0.7524 (pp20) cc_final: 0.7166 (pp20) REVERT: T 259 GLN cc_start: 0.7896 (tm-30) cc_final: 0.7672 (tm-30) REVERT: a 176 ASP cc_start: 0.8999 (p0) cc_final: 0.8674 (p0) REVERT: a 202 MET cc_start: 0.7464 (ptp) cc_final: 0.7165 (ptm) REVERT: a 246 GLN cc_start: 0.7744 (tm-30) cc_final: 0.7459 (tm-30) REVERT: b 50 SER cc_start: 0.8090 (t) cc_final: 0.7728 (m) REVERT: b 88 LEU cc_start: 0.8494 (OUTLIER) cc_final: 0.8252 (mt) REVERT: b 134 GLU cc_start: 0.6569 (mp0) cc_final: 0.6217 (mp0) REVERT: c 170 GLU cc_start: 0.7762 (pm20) cc_final: 0.7505 (pm20) REVERT: c 230 GLN cc_start: 0.9182 (mp10) cc_final: 0.8646 (mp10) REVERT: d 106 GLN cc_start: 0.8342 (mm110) cc_final: 0.8060 (mm110) REVERT: d 176 ASP cc_start: 0.8143 (p0) cc_final: 0.7793 (p0) REVERT: d 184 GLU cc_start: 0.8619 (pp20) cc_final: 0.8304 (pp20) REVERT: d 219 ASP cc_start: 0.8004 (m-30) cc_final: 0.7595 (m-30) REVERT: d 245 ASN cc_start: 0.7855 (p0) cc_final: 0.7284 (p0) REVERT: e 65 ASP cc_start: 0.8412 (p0) cc_final: 0.8197 (p0) REVERT: e 220 MET cc_start: 0.7941 (mtm) cc_final: 0.7420 (mtm) REVERT: e 241 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7351 (tm-30) REVERT: e 246 GLN cc_start: 0.8299 (pp30) cc_final: 0.7965 (pp30) REVERT: f 79 GLU cc_start: 0.7969 (tp30) cc_final: 0.7688 (tp30) REVERT: g 128 LYS cc_start: 0.9014 (tptm) cc_final: 0.8709 (ttmt) REVERT: h 30 ASN cc_start: 0.8945 (m110) cc_final: 0.8535 (m-40) REVERT: h 45 LYS cc_start: 0.9166 (ptpt) cc_final: 0.8099 (ptpp) REVERT: j 38 ASP cc_start: 0.9200 (p0) cc_final: 0.8886 (p0) REVERT: j 69 GLU cc_start: 0.7519 (mm-30) cc_final: 0.7156 (mm-30) REVERT: j 82 ASN cc_start: 0.8234 (m-40) cc_final: 0.7795 (m-40) REVERT: j 93 MET cc_start: 0.8874 (mmt) cc_final: 0.8669 (mmt) REVERT: j 102 MET cc_start: 0.8866 (mmm) cc_final: 0.8431 (mmm) REVERT: j 117 GLU cc_start: 0.8753 (tp30) cc_final: 0.8373 (tp30) REVERT: j 121 THR cc_start: 0.8968 (m) cc_final: 0.8494 (m) REVERT: l 109 PHE cc_start: 0.8994 (t80) cc_final: 0.8788 (t80) REVERT: l 114 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8584 (mt) REVERT: l 130 MET cc_start: 0.8730 (tpt) cc_final: 0.8147 (tpp) REVERT: l 132 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8658 (t0) REVERT: m 96 ASP cc_start: 0.7912 (p0) cc_final: 0.7600 (p0) REVERT: m 131 MET cc_start: 0.8825 (tpp) cc_final: 0.8542 (tpt) REVERT: o 34 ASP cc_start: 0.8421 (OUTLIER) cc_final: 0.8036 (m-30) REVERT: o 111 ASP cc_start: 0.8640 (t0) cc_final: 0.8386 (t0) REVERT: o 126 GLN cc_start: 0.9390 (tm-30) cc_final: 0.8820 (tm-30) REVERT: p 46 GLN cc_start: 0.8398 (mm-40) cc_final: 0.7852 (mm-40) REVERT: p 123 LYS cc_start: 0.9249 (tttt) cc_final: 0.8409 (ttmt) REVERT: p 124 SER cc_start: 0.9497 (m) cc_final: 0.8996 (t) REVERT: p 128 LYS cc_start: 0.9342 (mttp) cc_final: 0.9098 (mttp) REVERT: i 69 GLU cc_start: 0.8011 (mp0) cc_final: 0.7669 (mt-10) REVERT: i 75 LYS cc_start: 0.8640 (mttp) cc_final: 0.8429 (mttp) REVERT: i 101 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7789 (mp0) REVERT: i 112 TYR cc_start: 0.8904 (t80) cc_final: 0.8624 (t80) REVERT: k 13 GLN cc_start: 0.8283 (mt0) cc_final: 0.7783 (mt0) REVERT: k 24 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8325 (tm-30) REVERT: k 41 ARG cc_start: 0.8703 (mmm-85) cc_final: 0.8100 (mmm-85) REVERT: k 85 LEU cc_start: 0.8750 (mt) cc_final: 0.8501 (tp) REVERT: k 128 LYS cc_start: 0.8236 (ttmm) cc_final: 0.7943 (mmtp) REVERT: k 131 MET cc_start: 0.8329 (tpt) cc_final: 0.8040 (mmm) REVERT: n 24 GLU cc_start: 0.7997 (tt0) cc_final: 0.7475 (tt0) REVERT: n 87 TYR cc_start: 0.8998 (m-80) cc_final: 0.8567 (m-10) REVERT: n 123 LEU cc_start: 0.9539 (tp) cc_final: 0.9327 (tp) REVERT: V 121 GLN cc_start: 0.8501 (mt0) cc_final: 0.8179 (pt0) REVERT: V 175 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8146 (pp) REVERT: W 255 GLN cc_start: 0.8013 (tm-30) cc_final: 0.7810 (tm-30) REVERT: W 260 LEU cc_start: 0.7817 (OUTLIER) cc_final: 0.7485 (tp) REVERT: X 28 ASN cc_start: 0.8100 (p0) cc_final: 0.7464 (p0) REVERT: X 100 GLN cc_start: 0.8272 (mp10) cc_final: 0.7981 (pt0) REVERT: X 202 ASN cc_start: 0.8137 (t0) cc_final: 0.7558 (t0) REVERT: X 255 GLN cc_start: 0.8673 (tt0) cc_final: 0.8462 (tm-30) REVERT: q 63 GLU cc_start: 0.8623 (tp30) cc_final: 0.8316 (tp30) REVERT: q 77 LYS cc_start: 0.8523 (mttt) cc_final: 0.8122 (mttt) REVERT: q 91 LYS cc_start: 0.8834 (mmtt) cc_final: 0.8141 (tttt) REVERT: r 39 HIS cc_start: 0.6526 (t-90) cc_final: 0.6133 (m90) REVERT: r 43 ASP cc_start: 0.7134 (m-30) cc_final: 0.6877 (m-30) REVERT: r 76 GLN cc_start: 0.8331 (mm110) cc_final: 0.7855 (mm110) REVERT: r 102 MET cc_start: 0.6709 (tpp) cc_final: 0.6328 (tpp) REVERT: s 74 ASP cc_start: 0.7974 (t70) cc_final: 0.7643 (t0) REVERT: s 83 GLN cc_start: 0.8857 (tp40) cc_final: 0.8490 (tp40) REVERT: s 86 ILE cc_start: 0.9183 (tt) cc_final: 0.8694 (pt) REVERT: s 91 LYS cc_start: 0.9236 (tppt) cc_final: 0.8937 (mmtt) REVERT: s 102 MET cc_start: 0.7825 (ppp) cc_final: 0.7476 (tmm) REVERT: t 74 ASP cc_start: 0.8003 (m-30) cc_final: 0.7617 (m-30) REVERT: t 84 MET cc_start: 0.8649 (ttm) cc_final: 0.8353 (ttp) REVERT: t 91 LYS cc_start: 0.9136 (tppt) cc_final: 0.7696 (tttt) REVERT: u 83 GLN cc_start: 0.8749 (tm-30) cc_final: 0.8201 (tp40) REVERT: u 91 LYS cc_start: 0.9468 (tppt) cc_final: 0.8218 (tttt) REVERT: u 97 GLN cc_start: 0.8853 (tp-100) cc_final: 0.8643 (tp-100) REVERT: u 98 GLU cc_start: 0.8659 (tm-30) cc_final: 0.8367 (tm-30) REVERT: DA 114 MET cc_start: 0.7944 (mpp) cc_final: 0.7605 (mpp) REVERT: DA 329 GLN cc_start: 0.8133 (mm110) cc_final: 0.7931 (mm110) REVERT: DA 371 GLU cc_start: 0.8330 (OUTLIER) cc_final: 0.7735 (mp0) REVERT: DB 77 ILE cc_start: 0.8915 (OUTLIER) cc_final: 0.8537 (mp) REVERT: DB 94 TYR cc_start: 0.9106 (m-80) cc_final: 0.8502 (m-80) REVERT: DB 267 MET cc_start: 0.7415 (tpp) cc_final: 0.6914 (pmm) REVERT: DC 79 GLN cc_start: 0.7825 (mm-40) cc_final: 0.7524 (mm110) REVERT: DC 100 PHE cc_start: 0.8215 (m-10) cc_final: 0.7894 (m-80) REVERT: DC 157 ASN cc_start: 0.5844 (OUTLIER) cc_final: 0.5228 (p0) REVERT: DC 196 MET cc_start: 0.0028 (mmt) cc_final: -0.0188 (mmt) REVERT: DC 200 PHE cc_start: 0.6532 (m-80) cc_final: 0.5839 (m-10) REVERT: DC 208 TRP cc_start: 0.5305 (m100) cc_final: 0.5032 (m100) REVERT: DC 267 MET cc_start: 0.6751 (ppp) cc_final: 0.6404 (ppp) REVERT: DC 282 ASN cc_start: 0.8931 (m-40) cc_final: 0.8696 (p0) REVERT: DC 309 GLU cc_start: 0.8327 (mt-10) cc_final: 0.7226 (mm-30) REVERT: DC 329 GLN cc_start: 0.8245 (mm110) cc_final: 0.7962 (mm110) REVERT: DC 367 ASP cc_start: 0.7802 (OUTLIER) cc_final: 0.7597 (m-30) REVERT: DC 390 LYS cc_start: 0.9008 (ttpp) cc_final: 0.8723 (ttpp) REVERT: DD 112 GLN cc_start: 0.8605 (mp10) cc_final: 0.8348 (mp10) REVERT: DD 217 ASP cc_start: 0.0867 (OUTLIER) cc_final: 0.0202 (m-30) REVERT: DD 393 ASP cc_start: 0.8255 (t0) cc_final: 0.7943 (t0) REVERT: DE 79 GLN cc_start: 0.6962 (OUTLIER) cc_final: 0.6434 (mp-120) REVERT: DE 101 LYS cc_start: 0.8840 (ptmm) cc_final: 0.8287 (ptpp) REVERT: DE 111 MET cc_start: 0.8705 (mmm) cc_final: 0.8168 (mmm) REVERT: DE 154 MET cc_start: 0.6312 (tmm) cc_final: 0.6103 (tpp) REVERT: DE 284 TYR cc_start: 0.7330 (p90) cc_final: 0.6279 (p90) REVERT: DE 295 ASN cc_start: 0.8395 (OUTLIER) cc_final: 0.8116 (p0) REVERT: DE 364 SER cc_start: 0.8593 (p) cc_final: 0.8094 (t) REVERT: DF 103 ASP cc_start: 0.7875 (t0) cc_final: 0.7635 (t70) REVERT: DF 307 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7167 (mp0) REVERT: DG 42 MET cc_start: 0.8002 (mtm) cc_final: 0.7257 (mpp) REVERT: DG 84 ARG cc_start: 0.7638 (tpt-90) cc_final: 0.6941 (tpt170) REVERT: DG 178 TYR cc_start: 0.2740 (p90) cc_final: 0.2366 (p90) REVERT: DG 199 TYR cc_start: 0.4658 (m-80) cc_final: 0.4344 (m-80) REVERT: DG 319 ASN cc_start: 0.7489 (t0) cc_final: 0.7090 (t0) REVERT: DH 36 THR cc_start: 0.9022 (m) cc_final: 0.8628 (p) REVERT: DH 208 TRP cc_start: 0.4268 (m100) cc_final: 0.3254 (m100) REVERT: DH 284 TYR cc_start: 0.2423 (p90) cc_final: 0.2188 (p90) REVERT: DH 390 LYS cc_start: 0.8922 (tttt) cc_final: 0.8411 (ttmm) REVERT: DI 36 THR cc_start: 0.8707 (m) cc_final: 0.8257 (p) REVERT: DI 144 MET cc_start: 0.3525 (ptm) cc_final: 0.2459 (ppp) REVERT: DI 267 MET cc_start: 0.5832 (pmm) cc_final: 0.5272 (ppp) REVERT: DI 390 LYS cc_start: 0.9042 (ttmt) cc_final: 0.8779 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8817 (mtmm) cc_final: 0.8440 (mtpt) REVERT: DK 93 PHE cc_start: 0.6603 (m-10) cc_final: 0.6341 (m-10) REVERT: DK 104 GLU cc_start: 0.6051 (OUTLIER) cc_final: 0.4872 (mm-30) REVERT: DK 111 MET cc_start: 0.8364 (mmm) cc_final: 0.8144 (mmm) REVERT: DK 144 MET cc_start: 0.3148 (mtt) cc_final: 0.2747 (mmt) REVERT: DK 267 MET cc_start: 0.2798 (tpp) cc_final: 0.2171 (ptp) REVERT: DK 375 MET cc_start: 0.8044 (ttt) cc_final: 0.7730 (ttp) REVERT: DK 380 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.8072 (mmt180) outliers start: 400 outliers final: 300 residues processed: 3052 average time/residue: 0.9060 time to fit residues: 4757.9483 Evaluate side-chains 3039 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 2718 time to evaluate : 8.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 202 ASN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain F residue 45 LEU Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 160 THR Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain I residue 202 ASN Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 100 GLN Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 105 VAL Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 181 ASP Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 3 SER Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 154 ASP Chi-restraints excluded: chain M residue 231 VAL Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 181 ASP Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 20 ASP Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 194 GLU Chi-restraints excluded: chain O residue 244 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 42 GLU Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 181 ASP Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 115 THR Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 175 LEU Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 193 ILE Chi-restraints excluded: chain T residue 202 ASN Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 235 GLN Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 122 VAL Chi-restraints excluded: chain U residue 149 ILE Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain U residue 241 GLU Chi-restraints excluded: chain a residue 18 GLN Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 231 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 88 LEU Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 80 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 66 MET Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain 6 residue 312 VAL Chi-restraints excluded: chain 7 residue 312 VAL Chi-restraints excluded: chain 9 residue 312 VAL Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 125 MET Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 67 VAL Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 98 VAL Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain j residue 126 MET Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 32 ASN Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 100 VAL Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain m residue 3 ASP Chi-restraints excluded: chain m residue 6 ASP Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain m residue 128 LYS Chi-restraints excluded: chain o residue 5 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 34 ASP Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain p residue 51 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 38 ASP Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 70 SER Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain k residue 14 GLU Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 111 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 97 ILE Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 254 LEU Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 75 MET Chi-restraints excluded: chain u residue 80 VAL Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 300 VAL Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DB residue 75 VAL Chi-restraints excluded: chain DB residue 77 ILE Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 168 THR Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 201 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 295 ASN Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 114 MET Chi-restraints excluded: chain DC residue 143 LEU Chi-restraints excluded: chain DC residue 157 ASN Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 331 ASP Chi-restraints excluded: chain DC residue 345 LEU Chi-restraints excluded: chain DC residue 367 ASP Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DC residue 399 LEU Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 300 VAL Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 79 GLN Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 133 ASN Chi-restraints excluded: chain DE residue 271 THR Chi-restraints excluded: chain DE residue 279 THR Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DE residue 389 ILE Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 306 ASN Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DF residue 391 THR Chi-restraints excluded: chain DG residue 41 ASP Chi-restraints excluded: chain DG residue 65 THR Chi-restraints excluded: chain DG residue 151 THR Chi-restraints excluded: chain DG residue 201 VAL Chi-restraints excluded: chain DG residue 295 ASN Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 352 ASN Chi-restraints excluded: chain DI residue 52 VAL Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 368 LEU Chi-restraints excluded: chain DI residue 394 GLN Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 62 THR Chi-restraints excluded: chain DJ residue 225 THR Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 333 VAL Chi-restraints excluded: chain DK residue 36 THR Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 69 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 104 GLU Chi-restraints excluded: chain DK residue 243 THR Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 1179 optimal weight: 0.8980 chunk 1241 optimal weight: 0.5980 chunk 1133 optimal weight: 5.9990 chunk 1208 optimal weight: 0.0030 chunk 727 optimal weight: 0.9990 chunk 526 optimal weight: 5.9990 chunk 948 optimal weight: 0.1980 chunk 370 optimal weight: 0.0770 chunk 1091 optimal weight: 7.9990 chunk 1142 optimal weight: 0.9980 chunk 1203 optimal weight: 10.0000 overall best weight: 0.3548 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 196 GLN D 259 GLN ** E 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 67 GLN H 121 GLN ** I 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 88 GLN L 162 GLN M 90 ASN M 252 GLN N 259 GLN ** O 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 259 GLN S 252 GLN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN ** c 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 28 ASN ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 324 ASN ** f 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 115 ASN l 17 ASN l 21 GLN ** m 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 112 ASN o 21 GLN o 108 GLN i 115 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN V 85 ASN W 259 GLN X 47 GLN X 252 GLN q 97 GLN r 55 GLN r 90 ASN s 49 GLN t 90 ASN ** DA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 26 ASN DB 68 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 157 ASN DE 89 ASN ** DE 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 387 GLN ** DG 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 274 ASN ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 107 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8241 moved from start: 0.3480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 102909 Z= 0.150 Angle : 0.541 13.012 139938 Z= 0.273 Chirality : 0.040 0.281 16520 Planarity : 0.003 0.045 18779 Dihedral : 3.935 72.637 14413 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 9.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 3.46 % Allowed : 21.30 % Favored : 75.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.08), residues: 13465 helix: 3.85 (0.08), residues: 3491 sheet: -0.46 (0.09), residues: 3035 loop : -0.30 (0.08), residues: 6939 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRPDB 208 HIS 0.002 0.000 HISDJ 194 PHE 0.048 0.001 PHE c 227 TYR 0.025 0.001 TYR i 90 ARG 0.011 0.000 ARG d 243 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3178 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 2797 time to evaluate : 8.403 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: A 85 ASN cc_start: 0.7864 (m-40) cc_final: 0.7630 (t0) REVERT: A 208 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8495 (mt) REVERT: A 256 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8126 (ttmm) REVERT: A 259 GLN cc_start: 0.8523 (mm-40) cc_final: 0.8316 (tp40) REVERT: B 16 GLN cc_start: 0.8176 (tp40) cc_final: 0.7651 (tp40) REVERT: B 38 ARG cc_start: 0.8611 (ttp-110) cc_final: 0.8399 (ttp-110) REVERT: B 45 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8715 (pt) REVERT: B 46 TYR cc_start: 0.8396 (m-80) cc_final: 0.7965 (m-80) REVERT: B 51 GLN cc_start: 0.8486 (tp40) cc_final: 0.8122 (tp40) REVERT: B 73 ARG cc_start: 0.8593 (ptm-80) cc_final: 0.8378 (ptm-80) REVERT: D 58 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7592 (tm-30) REVERT: D 59 GLN cc_start: 0.8708 (pm20) cc_final: 0.8243 (pm20) REVERT: D 106 MET cc_start: 0.8342 (tpp) cc_final: 0.7955 (tpp) REVERT: D 123 ASP cc_start: 0.7469 (p0) cc_final: 0.7226 (p0) REVERT: D 209 ASN cc_start: 0.8558 (m110) cc_final: 0.8268 (t0) REVERT: D 245 LYS cc_start: 0.8325 (tptt) cc_final: 0.8094 (mmmm) REVERT: E 45 LEU cc_start: 0.8670 (pt) cc_final: 0.8429 (pp) REVERT: E 137 GLN cc_start: 0.7592 (mm110) cc_final: 0.7326 (mm110) REVERT: E 154 ASP cc_start: 0.7702 (p0) cc_final: 0.7457 (p0) REVERT: E 240 TYR cc_start: 0.8713 (t80) cc_final: 0.8364 (t80) REVERT: E 245 LYS cc_start: 0.9174 (ttmm) cc_final: 0.8746 (tptp) REVERT: F 13 ASP cc_start: 0.8005 (t0) cc_final: 0.7517 (t0) REVERT: F 153 ARG cc_start: 0.8050 (ttm-80) cc_final: 0.7820 (mmt-90) REVERT: F 245 LYS cc_start: 0.8750 (tppt) cc_final: 0.8470 (tptp) REVERT: G 38 ARG cc_start: 0.8280 (ttp-110) cc_final: 0.7969 (ttp80) REVERT: G 153 ARG cc_start: 0.8504 (tpp80) cc_final: 0.8298 (tpp-160) REVERT: G 202 ASN cc_start: 0.8853 (OUTLIER) cc_final: 0.8392 (p0) REVERT: G 245 LYS cc_start: 0.9401 (tppp) cc_final: 0.9067 (mmtm) REVERT: J 19 MET cc_start: 0.9156 (tpp) cc_final: 0.8537 (tpp) REVERT: J 175 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7766 (pp) REVERT: J 253 MET cc_start: 0.8703 (ttm) cc_final: 0.8292 (mtp) REVERT: K 164 GLN cc_start: 0.8526 (mp10) cc_final: 0.7982 (mp10) REVERT: K 232 ASN cc_start: 0.8525 (m-40) cc_final: 0.8045 (m110) REVERT: L 25 ASN cc_start: 0.8633 (m-40) cc_final: 0.8335 (m110) REVERT: L 240 TYR cc_start: 0.8895 (t80) cc_final: 0.8317 (t80) REVERT: M 28 ASN cc_start: 0.8872 (p0) cc_final: 0.8544 (p0) REVERT: M 32 ASN cc_start: 0.8642 (m-40) cc_final: 0.8251 (m-40) REVERT: M 178 PHE cc_start: 0.8908 (m-80) cc_final: 0.8394 (m-10) REVERT: N 36 ARG cc_start: 0.8077 (tmm-80) cc_final: 0.7845 (ptm-80) REVERT: N 98 LYS cc_start: 0.8636 (tttt) cc_final: 0.8434 (tttt) REVERT: N 202 ASN cc_start: 0.8537 (OUTLIER) cc_final: 0.8013 (p0) REVERT: N 245 LYS cc_start: 0.9033 (tptt) cc_final: 0.8706 (tppp) REVERT: N 259 GLN cc_start: 0.7729 (mm110) cc_final: 0.7398 (mm-40) REVERT: O 16 GLN cc_start: 0.8560 (tp-100) cc_final: 0.8320 (tp-100) REVERT: O 98 LYS cc_start: 0.8594 (tttp) cc_final: 0.8188 (ttpt) REVERT: O 255 GLN cc_start: 0.8789 (tm-30) cc_final: 0.8233 (tm-30) REVERT: P 225 ASN cc_start: 0.9116 (t0) cc_final: 0.8790 (t0) REVERT: P 256 LYS cc_start: 0.9000 (tppt) cc_final: 0.8684 (tptp) REVERT: R 13 ASP cc_start: 0.8168 (t70) cc_final: 0.7710 (t0) REVERT: R 43 ASP cc_start: 0.8648 (OUTLIER) cc_final: 0.8146 (p0) REVERT: R 218 TYR cc_start: 0.8906 (m-80) cc_final: 0.8604 (m-80) REVERT: S 43 ASP cc_start: 0.8322 (p0) cc_final: 0.8035 (p0) REVERT: S 194 GLU cc_start: 0.8210 (pp20) cc_final: 0.7793 (pp20) REVERT: S 241 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7862 (mm-30) REVERT: T 98 LYS cc_start: 0.8553 (ttmt) cc_final: 0.8264 (ttpt) REVERT: T 185 GLU cc_start: 0.8110 (tm-30) cc_final: 0.6986 (tm-30) REVERT: T 189 GLU cc_start: 0.7462 (tp30) cc_final: 0.7199 (tp30) REVERT: T 259 GLN cc_start: 0.7863 (tm-30) cc_final: 0.7617 (tm-30) REVERT: U 240 TYR cc_start: 0.8784 (t80) cc_final: 0.8478 (t80) REVERT: a 176 ASP cc_start: 0.8986 (p0) cc_final: 0.8665 (p0) REVERT: a 202 MET cc_start: 0.7473 (ptp) cc_final: 0.7161 (ptm) REVERT: a 246 GLN cc_start: 0.7721 (tm-30) cc_final: 0.7401 (tm-30) REVERT: b 9 MET cc_start: 0.8530 (ppp) cc_final: 0.8202 (ppp) REVERT: b 50 SER cc_start: 0.8074 (t) cc_final: 0.7721 (m) REVERT: b 88 LEU cc_start: 0.8490 (OUTLIER) cc_final: 0.8251 (mt) REVERT: b 134 GLU cc_start: 0.6565 (mp0) cc_final: 0.6216 (mp0) REVERT: b 217 MET cc_start: 0.8321 (mmm) cc_final: 0.8048 (mmm) REVERT: c 170 GLU cc_start: 0.7765 (pm20) cc_final: 0.7511 (pm20) REVERT: c 176 ASP cc_start: 0.8441 (p0) cc_final: 0.8122 (p0) REVERT: d 176 ASP cc_start: 0.8126 (p0) cc_final: 0.7781 (p0) REVERT: d 219 ASP cc_start: 0.8015 (m-30) cc_final: 0.7596 (m-30) REVERT: e 215 GLU cc_start: 0.7327 (tp30) cc_final: 0.6706 (tp30) REVERT: e 219 ASP cc_start: 0.8284 (m-30) cc_final: 0.8033 (m-30) REVERT: e 220 MET cc_start: 0.8007 (mtm) cc_final: 0.7492 (mtm) REVERT: e 239 GLU cc_start: 0.8756 (tm-30) cc_final: 0.8413 (tm-30) REVERT: e 241 GLU cc_start: 0.7726 (tm-30) cc_final: 0.7300 (tm-30) REVERT: e 246 GLN cc_start: 0.8242 (pp30) cc_final: 0.7948 (pp30) REVERT: f 79 GLU cc_start: 0.7992 (tp30) cc_final: 0.7711 (tp30) REVERT: g 76 LEU cc_start: 0.8186 (mt) cc_final: 0.7926 (mm) REVERT: g 128 LYS cc_start: 0.9020 (tptm) cc_final: 0.8696 (ttmt) REVERT: h 30 ASN cc_start: 0.8889 (m110) cc_final: 0.8479 (m-40) REVERT: h 45 LYS cc_start: 0.8965 (ptpt) cc_final: 0.8698 (ptpp) REVERT: j 69 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7161 (mm-30) REVERT: j 82 ASN cc_start: 0.8229 (m-40) cc_final: 0.7791 (m-40) REVERT: j 102 MET cc_start: 0.8871 (mmm) cc_final: 0.8434 (mmm) REVERT: j 117 GLU cc_start: 0.8772 (tp30) cc_final: 0.8380 (tp30) REVERT: j 121 THR cc_start: 0.8953 (m) cc_final: 0.8494 (m) REVERT: l 88 ARG cc_start: 0.8165 (ttm-80) cc_final: 0.7871 (ttm-80) REVERT: l 109 PHE cc_start: 0.8989 (t80) cc_final: 0.8785 (t80) REVERT: l 114 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8617 (mt) REVERT: l 130 MET cc_start: 0.8671 (tpt) cc_final: 0.8210 (tpp) REVERT: l 132 ASN cc_start: 0.9081 (OUTLIER) cc_final: 0.8633 (t0) REVERT: m 96 ASP cc_start: 0.7955 (p0) cc_final: 0.7678 (p0) REVERT: m 131 MET cc_start: 0.8827 (tpp) cc_final: 0.8536 (tpt) REVERT: o 18 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8912 (tm) REVERT: o 111 ASP cc_start: 0.8632 (t0) cc_final: 0.8344 (t0) REVERT: o 126 GLN cc_start: 0.9396 (tm-30) cc_final: 0.8830 (tm-30) REVERT: p 46 GLN cc_start: 0.8385 (mm-40) cc_final: 0.8139 (mm-40) REVERT: p 93 MET cc_start: 0.8396 (mmm) cc_final: 0.8125 (mmm) REVERT: p 123 LYS cc_start: 0.9267 (tttt) cc_final: 0.8647 (tttt) REVERT: p 124 SER cc_start: 0.9530 (m) cc_final: 0.9049 (t) REVERT: p 128 LYS cc_start: 0.9344 (mttp) cc_final: 0.9095 (mttp) REVERT: i 69 GLU cc_start: 0.8011 (mp0) cc_final: 0.7777 (mt-10) REVERT: i 75 LYS cc_start: 0.8561 (mttp) cc_final: 0.8342 (mttp) REVERT: i 101 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7821 (mp0) REVERT: i 112 TYR cc_start: 0.8857 (t80) cc_final: 0.8630 (t80) REVERT: k 13 GLN cc_start: 0.8268 (mt0) cc_final: 0.7755 (mt0) REVERT: k 24 GLU cc_start: 0.8686 (tm-30) cc_final: 0.8320 (tm-30) REVERT: k 128 LYS cc_start: 0.8202 (ttmm) cc_final: 0.7939 (mmtp) REVERT: k 131 MET cc_start: 0.8299 (tpt) cc_final: 0.8093 (mmm) REVERT: n 87 TYR cc_start: 0.8984 (m-80) cc_final: 0.8539 (m-10) REVERT: V 121 GLN cc_start: 0.8460 (mt0) cc_final: 0.8130 (pt0) REVERT: V 175 LEU cc_start: 0.8718 (OUTLIER) cc_final: 0.8104 (pp) REVERT: W 255 GLN cc_start: 0.8144 (tm-30) cc_final: 0.7884 (tm-30) REVERT: W 260 LEU cc_start: 0.7789 (OUTLIER) cc_final: 0.7515 (tp) REVERT: X 28 ASN cc_start: 0.7932 (OUTLIER) cc_final: 0.7310 (p0) REVERT: X 66 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8682 (pp) REVERT: X 100 GLN cc_start: 0.8181 (mp10) cc_final: 0.7816 (pt0) REVERT: X 202 ASN cc_start: 0.8270 (t0) cc_final: 0.7647 (t0) REVERT: X 255 GLN cc_start: 0.8859 (tt0) cc_final: 0.8531 (tm-30) REVERT: q 63 GLU cc_start: 0.8614 (tp30) cc_final: 0.8320 (tp30) REVERT: q 77 LYS cc_start: 0.8513 (mttt) cc_final: 0.8116 (mttt) REVERT: q 91 LYS cc_start: 0.8814 (mmtt) cc_final: 0.8151 (tttt) REVERT: r 39 HIS cc_start: 0.6503 (t-90) cc_final: 0.6137 (m90) REVERT: r 43 ASP cc_start: 0.7147 (m-30) cc_final: 0.6906 (m-30) REVERT: r 102 MET cc_start: 0.6744 (tpp) cc_final: 0.6321 (tpp) REVERT: s 74 ASP cc_start: 0.7957 (t70) cc_final: 0.7663 (t70) REVERT: s 83 GLN cc_start: 0.8857 (tp40) cc_final: 0.8499 (tp40) REVERT: s 86 ILE cc_start: 0.9133 (tt) cc_final: 0.8678 (pt) REVERT: s 91 LYS cc_start: 0.9231 (tppt) cc_final: 0.8934 (mmtt) REVERT: s 102 MET cc_start: 0.7894 (ppp) cc_final: 0.7562 (tmm) REVERT: t 58 LYS cc_start: 0.9009 (mttp) cc_final: 0.8797 (mttp) REVERT: t 84 MET cc_start: 0.8592 (ttm) cc_final: 0.8290 (ttp) REVERT: t 91 LYS cc_start: 0.9127 (tppt) cc_final: 0.7661 (tttt) REVERT: u 83 GLN cc_start: 0.8745 (tm-30) cc_final: 0.8192 (tp40) REVERT: u 91 LYS cc_start: 0.9456 (tppt) cc_final: 0.8210 (tttt) REVERT: u 97 GLN cc_start: 0.8830 (tp-100) cc_final: 0.8612 (tp-100) REVERT: u 98 GLU cc_start: 0.8650 (tm-30) cc_final: 0.8384 (tm-30) REVERT: v 82 MET cc_start: 0.8884 (tpp) cc_final: 0.8663 (tpp) REVERT: DA 17 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8896 (tt) REVERT: DA 48 VAL cc_start: 0.5533 (OUTLIER) cc_final: 0.4508 (t) REVERT: DA 79 GLN cc_start: 0.8122 (mm-40) cc_final: 0.7712 (mp10) REVERT: DA 80 ASN cc_start: 0.8514 (OUTLIER) cc_final: 0.8288 (p0) REVERT: DA 114 MET cc_start: 0.7934 (mpp) cc_final: 0.7610 (mpp) REVERT: DA 329 GLN cc_start: 0.8221 (mm110) cc_final: 0.8019 (mm110) REVERT: DA 371 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.7716 (mp0) REVERT: DB 77 ILE cc_start: 0.8906 (OUTLIER) cc_final: 0.8528 (mp) REVERT: DB 94 TYR cc_start: 0.9175 (m-80) cc_final: 0.8636 (m-80) REVERT: DB 267 MET cc_start: 0.7395 (tpp) cc_final: 0.6912 (pmm) REVERT: DC 79 GLN cc_start: 0.7794 (mm-40) cc_final: 0.7508 (mm110) REVERT: DC 100 PHE cc_start: 0.8204 (m-10) cc_final: 0.7800 (m-80) REVERT: DC 154 MET cc_start: 0.7399 (tmm) cc_final: 0.6908 (tmm) REVERT: DC 196 MET cc_start: 0.0146 (mmt) cc_final: -0.0057 (mmt) REVERT: DC 200 PHE cc_start: 0.6648 (m-80) cc_final: 0.5985 (m-80) REVERT: DC 267 MET cc_start: 0.6666 (ppp) cc_final: 0.6440 (ppp) REVERT: DC 282 ASN cc_start: 0.8923 (m-40) cc_final: 0.8696 (p0) REVERT: DC 309 GLU cc_start: 0.8309 (mt-10) cc_final: 0.7221 (mm-30) REVERT: DC 329 GLN cc_start: 0.8160 (mm110) cc_final: 0.7906 (mm110) REVERT: DC 390 LYS cc_start: 0.9006 (ttpp) cc_final: 0.8723 (ttpp) REVERT: DD 112 GLN cc_start: 0.8581 (mp10) cc_final: 0.8329 (mp10) REVERT: DD 345 LEU cc_start: 0.9171 (mm) cc_final: 0.8941 (mm) REVERT: DD 393 ASP cc_start: 0.8210 (t0) cc_final: 0.7939 (t0) REVERT: DE 79 GLN cc_start: 0.6977 (OUTLIER) cc_final: 0.6453 (mp-120) REVERT: DE 101 LYS cc_start: 0.8796 (ptmm) cc_final: 0.8406 (ptpp) REVERT: DE 154 MET cc_start: 0.6287 (tmm) cc_final: 0.6071 (tpp) REVERT: DE 284 TYR cc_start: 0.7340 (p90) cc_final: 0.6224 (p90) REVERT: DE 295 ASN cc_start: 0.8383 (OUTLIER) cc_final: 0.8087 (p0) REVERT: DE 364 SER cc_start: 0.8595 (p) cc_final: 0.8110 (t) REVERT: DF 42 MET cc_start: 0.7740 (mpp) cc_final: 0.7198 (mtm) REVERT: DF 307 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7151 (mp0) REVERT: DG 42 MET cc_start: 0.8144 (mtm) cc_final: 0.7113 (mpp) REVERT: DG 84 ARG cc_start: 0.7752 (tpt-90) cc_final: 0.7119 (tpt170) REVERT: DG 199 TYR cc_start: 0.4902 (m-80) cc_final: 0.4693 (m-80) REVERT: DG 319 ASN cc_start: 0.7472 (t0) cc_final: 0.7062 (t0) REVERT: DH 36 THR cc_start: 0.8998 (m) cc_final: 0.8611 (p) REVERT: DH 208 TRP cc_start: 0.4366 (m100) cc_final: 0.3449 (m100) REVERT: DH 367 ASP cc_start: 0.6923 (p0) cc_final: 0.6463 (p0) REVERT: DH 370 LYS cc_start: 0.8595 (mtpp) cc_final: 0.8317 (ptmm) REVERT: DH 390 LYS cc_start: 0.8917 (tttt) cc_final: 0.8405 (ttmm) REVERT: DI 36 THR cc_start: 0.8649 (m) cc_final: 0.8223 (p) REVERT: DI 144 MET cc_start: 0.3509 (ptm) cc_final: 0.2449 (ppp) REVERT: DI 267 MET cc_start: 0.5832 (pmm) cc_final: 0.5241 (ppp) REVERT: DI 390 LYS cc_start: 0.8980 (ttmt) cc_final: 0.8734 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8828 (mtmm) cc_final: 0.8456 (mtpt) REVERT: DJ 111 MET cc_start: 0.8220 (OUTLIER) cc_final: 0.7914 (mpp) REVERT: DJ 319 ASN cc_start: 0.4237 (t0) cc_final: 0.3814 (m-40) REVERT: DK 93 PHE cc_start: 0.6664 (m-10) cc_final: 0.6405 (m-10) REVERT: DK 96 ARG cc_start: 0.6911 (ttm-80) cc_final: 0.6612 (tpt90) REVERT: DK 111 MET cc_start: 0.8260 (mmm) cc_final: 0.8059 (mmm) REVERT: DK 144 MET cc_start: 0.3135 (mtt) cc_final: 0.2763 (mmt) REVERT: DK 267 MET cc_start: 0.2801 (tpp) cc_final: 0.2166 (ptp) REVERT: DK 375 MET cc_start: 0.7945 (ttt) cc_final: 0.7708 (ttp) REVERT: DK 380 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.8073 (mmt180) outliers start: 381 outliers final: 301 residues processed: 3015 average time/residue: 0.8941 time to fit residues: 4640.5214 Evaluate side-chains 3045 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 326 poor density : 2719 time to evaluate : 7.414 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 202 ASN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 141 THR Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 259 GLN Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 181 ASP Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain F residue 45 LEU Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain I residue 202 ASN Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 82 SER Chi-restraints excluded: chain J residue 100 GLN Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 181 ASP Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 3 SER Chi-restraints excluded: chain M residue 154 ASP Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 231 VAL Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 181 ASP Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 40 VAL Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 202 ASN Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 42 GLU Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 158 SER Chi-restraints excluded: chain Q residue 181 ASP Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 115 THR Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 175 LEU Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 127 GLN Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 193 ILE Chi-restraints excluded: chain T residue 235 GLN Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 122 VAL Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 231 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 88 LEU Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 186 GLN Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 28 ASN Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 66 MET Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain 6 residue 312 VAL Chi-restraints excluded: chain 7 residue 312 VAL Chi-restraints excluded: chain 9 residue 312 VAL Chi-restraints excluded: chain 9 residue 328 ILE Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 125 MET Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain g residue 67 VAL Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 98 VAL Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain j residue 126 MET Chi-restraints excluded: chain j residue 128 LYS Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 24 GLU Chi-restraints excluded: chain l residue 32 ASN Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain m residue 3 ASP Chi-restraints excluded: chain m residue 6 ASP Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain o residue 5 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 38 ASP Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 70 SER Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain k residue 14 GLU Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 134 LEU Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 92 GLN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 111 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 28 ASN Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 75 MET Chi-restraints excluded: chain u residue 80 VAL Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 80 ASN Chi-restraints excluded: chain DA residue 196 MET Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 300 VAL Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 75 VAL Chi-restraints excluded: chain DB residue 77 ILE Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 139 ILE Chi-restraints excluded: chain DB residue 168 THR Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 201 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 295 ASN Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DC residue 114 MET Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 331 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 345 LEU Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 264 LEU Chi-restraints excluded: chain DD residue 300 VAL Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 79 GLN Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 133 ASN Chi-restraints excluded: chain DE residue 210 VAL Chi-restraints excluded: chain DE residue 271 THR Chi-restraints excluded: chain DE residue 279 THR Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DE residue 389 ILE Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 306 ASN Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DG residue 65 THR Chi-restraints excluded: chain DG residue 151 THR Chi-restraints excluded: chain DG residue 201 VAL Chi-restraints excluded: chain DG residue 295 ASN Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 198 VAL Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 352 ASN Chi-restraints excluded: chain DH residue 395 ILE Chi-restraints excluded: chain DI residue 57 ILE Chi-restraints excluded: chain DI residue 137 ILE Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 394 GLN Chi-restraints excluded: chain DI residue 395 ILE Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 62 THR Chi-restraints excluded: chain DJ residue 111 MET Chi-restraints excluded: chain DJ residue 225 THR Chi-restraints excluded: chain DJ residue 333 VAL Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 69 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 243 THR Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 793 optimal weight: 0.8980 chunk 1277 optimal weight: 6.9990 chunk 779 optimal weight: 0.7980 chunk 606 optimal weight: 1.9990 chunk 888 optimal weight: 9.9990 chunk 1339 optimal weight: 3.9990 chunk 1233 optimal weight: 0.4980 chunk 1067 optimal weight: 1.9990 chunk 110 optimal weight: 4.9990 chunk 824 optimal weight: 0.3980 chunk 654 optimal weight: 6.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 GLN D 196 GLN ** E 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 252 GLN ** I 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 121 GLN L 162 GLN M 90 ASN M 252 GLN N 235 GLN ** O 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 252 GLN ** Q 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 90 ASN ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN c 116 GLN d 28 ASN ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 113 GLN ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 ASN j 113 GLN ** j 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 21 GLN ** l 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 21 GLN ** o 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN X 47 GLN q 97 GLN r 55 GLN r 90 ASN t 90 ASN u 55 GLN v 76 GLN ** DA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 281 GLN ** DE 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 394 GLN ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN DF 387 GLN ** DG 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8243 moved from start: 0.3503 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.193 102909 Z= 0.221 Angle : 0.653 59.091 139938 Z= 0.353 Chirality : 0.041 0.353 16520 Planarity : 0.003 0.069 18779 Dihedral : 3.909 73.204 14408 Min Nonbonded Distance : 1.809 Molprobity Statistics. All-atom Clashscore : 11.39 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.49 % Favored : 96.49 % Rotamer: Outliers : 3.25 % Allowed : 21.69 % Favored : 75.06 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 2.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.08), residues: 13465 helix: 3.83 (0.08), residues: 3491 sheet: -0.46 (0.09), residues: 3035 loop : -0.30 (0.08), residues: 6939 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.001 TRPDC 208 HIS 0.002 0.000 HISDJ 194 PHE 0.042 0.001 PHE c 227 TYR 0.032 0.001 TYRDE 211 ARG 0.044 0.001 ARG k 41 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26930 Ramachandran restraints generated. 13465 Oldfield, 0 Emsley, 13465 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3081 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 2723 time to evaluate : 8.189 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: A 85 ASN cc_start: 0.7865 (m-40) cc_final: 0.7630 (t0) REVERT: A 208 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8498 (mt) REVERT: A 256 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8132 (ttmm) REVERT: A 259 GLN cc_start: 0.8520 (mm-40) cc_final: 0.8316 (tp40) REVERT: B 16 GLN cc_start: 0.8194 (tp40) cc_final: 0.7596 (tp40) REVERT: B 38 ARG cc_start: 0.8616 (ttp-110) cc_final: 0.8394 (ttp-110) REVERT: B 46 TYR cc_start: 0.8412 (m-80) cc_final: 0.7982 (m-80) REVERT: B 51 GLN cc_start: 0.8502 (tp40) cc_final: 0.7842 (tp40) REVERT: B 73 ARG cc_start: 0.8592 (ptm-80) cc_final: 0.8388 (ptm-80) REVERT: C 66 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8869 (tp) REVERT: D 58 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7590 (tm-30) REVERT: D 59 GLN cc_start: 0.8706 (pm20) cc_final: 0.8244 (pm20) REVERT: D 106 MET cc_start: 0.8346 (tpp) cc_final: 0.7958 (tpp) REVERT: D 123 ASP cc_start: 0.7473 (p0) cc_final: 0.7227 (p0) REVERT: D 209 ASN cc_start: 0.8558 (m110) cc_final: 0.8269 (t0) REVERT: D 245 LYS cc_start: 0.8499 (tptt) cc_final: 0.8096 (mmmm) REVERT: E 45 LEU cc_start: 0.8671 (pt) cc_final: 0.8418 (pp) REVERT: E 137 GLN cc_start: 0.7593 (mm110) cc_final: 0.7329 (mm110) REVERT: E 154 ASP cc_start: 0.7699 (p0) cc_final: 0.7461 (p0) REVERT: E 240 TYR cc_start: 0.8725 (t80) cc_final: 0.8361 (t80) REVERT: E 245 LYS cc_start: 0.9174 (ttmm) cc_final: 0.8749 (tptp) REVERT: F 153 ARG cc_start: 0.8068 (ttm-80) cc_final: 0.7817 (mmt-90) REVERT: F 245 LYS cc_start: 0.8758 (tppt) cc_final: 0.8472 (tptp) REVERT: G 38 ARG cc_start: 0.8276 (ttp-110) cc_final: 0.7979 (ttp80) REVERT: G 153 ARG cc_start: 0.8505 (tpp80) cc_final: 0.8300 (tpp-160) REVERT: G 202 ASN cc_start: 0.8855 (OUTLIER) cc_final: 0.8393 (p0) REVERT: G 245 LYS cc_start: 0.9405 (tppp) cc_final: 0.9071 (mmtm) REVERT: J 19 MET cc_start: 0.9153 (tpp) cc_final: 0.8572 (tpp) REVERT: J 175 LEU cc_start: 0.8065 (OUTLIER) cc_final: 0.7769 (pp) REVERT: J 253 MET cc_start: 0.8699 (ttm) cc_final: 0.8305 (mtp) REVERT: K 164 GLN cc_start: 0.8532 (mp10) cc_final: 0.7984 (mp10) REVERT: L 25 ASN cc_start: 0.8635 (m-40) cc_final: 0.8338 (m110) REVERT: L 185 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7579 (tp30) REVERT: L 240 TYR cc_start: 0.8896 (t80) cc_final: 0.8320 (t80) REVERT: M 28 ASN cc_start: 0.8879 (p0) cc_final: 0.8547 (p0) REVERT: M 32 ASN cc_start: 0.8643 (m-40) cc_final: 0.8252 (m-40) REVERT: N 36 ARG cc_start: 0.8091 (tmm-80) cc_final: 0.7849 (ptm-80) REVERT: N 202 ASN cc_start: 0.8541 (OUTLIER) cc_final: 0.8017 (p0) REVERT: N 245 LYS cc_start: 0.9034 (tptt) cc_final: 0.8707 (tppp) REVERT: N 259 GLN cc_start: 0.7715 (mm110) cc_final: 0.7395 (mm-40) REVERT: O 16 GLN cc_start: 0.8562 (tp-100) cc_final: 0.8327 (tp-100) REVERT: O 98 LYS cc_start: 0.8602 (tttp) cc_final: 0.8191 (ttpt) REVERT: O 255 GLN cc_start: 0.8781 (tm-30) cc_final: 0.8235 (tm-30) REVERT: P 225 ASN cc_start: 0.9117 (t0) cc_final: 0.8792 (t0) REVERT: P 256 LYS cc_start: 0.9004 (tppt) cc_final: 0.8676 (tptp) REVERT: R 13 ASP cc_start: 0.8171 (t70) cc_final: 0.7711 (t0) REVERT: R 43 ASP cc_start: 0.8653 (OUTLIER) cc_final: 0.8149 (p0) REVERT: R 218 TYR cc_start: 0.8911 (m-80) cc_final: 0.8606 (m-80) REVERT: S 43 ASP cc_start: 0.8315 (p0) cc_final: 0.8046 (p0) REVERT: S 194 GLU cc_start: 0.8209 (pp20) cc_final: 0.7796 (pp20) REVERT: S 241 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7860 (mm-30) REVERT: T 98 LYS cc_start: 0.8557 (ttmt) cc_final: 0.8267 (ttpt) REVERT: T 185 GLU cc_start: 0.8115 (tm-30) cc_final: 0.7045 (tm-30) REVERT: T 189 GLU cc_start: 0.7469 (tp30) cc_final: 0.7203 (tp30) REVERT: T 259 GLN cc_start: 0.7864 (tm-30) cc_final: 0.7617 (tm-30) REVERT: U 240 TYR cc_start: 0.8784 (t80) cc_final: 0.8479 (t80) REVERT: a 176 ASP cc_start: 0.8984 (p0) cc_final: 0.8666 (p0) REVERT: a 246 GLN cc_start: 0.7700 (tm-30) cc_final: 0.7419 (tm-30) REVERT: b 9 MET cc_start: 0.8546 (ppp) cc_final: 0.8201 (ppp) REVERT: b 50 SER cc_start: 0.8073 (t) cc_final: 0.7722 (m) REVERT: b 88 LEU cc_start: 0.8446 (OUTLIER) cc_final: 0.8200 (mt) REVERT: b 134 GLU cc_start: 0.6563 (mp0) cc_final: 0.6214 (mp0) REVERT: b 217 MET cc_start: 0.8335 (mmm) cc_final: 0.8048 (mmm) REVERT: c 170 GLU cc_start: 0.7771 (pm20) cc_final: 0.7512 (pm20) REVERT: c 176 ASP cc_start: 0.8444 (p0) cc_final: 0.8106 (p0) REVERT: d 176 ASP cc_start: 0.8126 (p0) cc_final: 0.7787 (p0) REVERT: d 219 ASP cc_start: 0.8032 (m-30) cc_final: 0.7609 (m-30) REVERT: e 215 GLU cc_start: 0.7330 (tp30) cc_final: 0.6699 (tp30) REVERT: e 219 ASP cc_start: 0.8278 (m-30) cc_final: 0.8027 (m-30) REVERT: e 220 MET cc_start: 0.7991 (mtm) cc_final: 0.7483 (mtm) REVERT: e 239 GLU cc_start: 0.8745 (tm-30) cc_final: 0.8405 (tm-30) REVERT: e 241 GLU cc_start: 0.7724 (tm-30) cc_final: 0.7305 (tm-30) REVERT: e 246 GLN cc_start: 0.8248 (pp30) cc_final: 0.7949 (pp30) REVERT: f 3 LEU cc_start: 0.7850 (tp) cc_final: 0.7641 (tp) REVERT: f 79 GLU cc_start: 0.7992 (tp30) cc_final: 0.7713 (tp30) REVERT: g 76 LEU cc_start: 0.8185 (mt) cc_final: 0.7930 (mm) REVERT: g 128 LYS cc_start: 0.9022 (tptm) cc_final: 0.8682 (ttmt) REVERT: h 30 ASN cc_start: 0.8885 (m110) cc_final: 0.8470 (m-40) REVERT: h 45 LYS cc_start: 0.8969 (ptpt) cc_final: 0.8698 (ptpp) REVERT: j 69 GLU cc_start: 0.7521 (mm-30) cc_final: 0.7161 (mm-30) REVERT: j 82 ASN cc_start: 0.8229 (m-40) cc_final: 0.7794 (m-40) REVERT: j 102 MET cc_start: 0.8882 (mmm) cc_final: 0.8437 (mmm) REVERT: j 117 GLU cc_start: 0.8760 (tp30) cc_final: 0.8382 (tp30) REVERT: j 121 THR cc_start: 0.8973 (m) cc_final: 0.8493 (m) REVERT: l 41 ARG cc_start: 0.8271 (mmm-85) cc_final: 0.8031 (mmt-90) REVERT: l 88 ARG cc_start: 0.8168 (ttm-80) cc_final: 0.7819 (ttm-80) REVERT: l 109 PHE cc_start: 0.8988 (t80) cc_final: 0.8783 (t80) REVERT: l 114 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8620 (mt) REVERT: l 130 MET cc_start: 0.8672 (tpt) cc_final: 0.8217 (tpp) REVERT: l 132 ASN cc_start: 0.9077 (OUTLIER) cc_final: 0.8639 (t0) REVERT: m 96 ASP cc_start: 0.7957 (p0) cc_final: 0.7680 (p0) REVERT: m 131 MET cc_start: 0.8828 (tpp) cc_final: 0.8536 (tpt) REVERT: o 18 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8914 (tm) REVERT: o 111 ASP cc_start: 0.8630 (t0) cc_final: 0.8343 (t0) REVERT: o 126 GLN cc_start: 0.9400 (tm-30) cc_final: 0.8830 (tm-30) REVERT: p 46 GLN cc_start: 0.8389 (mm-40) cc_final: 0.8141 (mm-40) REVERT: p 123 LYS cc_start: 0.9102 (tttt) cc_final: 0.8725 (ttmt) REVERT: p 124 SER cc_start: 0.9536 (m) cc_final: 0.9065 (t) REVERT: p 128 LYS cc_start: 0.9340 (mttp) cc_final: 0.9093 (mttp) REVERT: i 69 GLU cc_start: 0.8005 (mp0) cc_final: 0.7783 (mt-10) REVERT: i 75 LYS cc_start: 0.8562 (mttp) cc_final: 0.8354 (mttp) REVERT: i 97 ASP cc_start: 0.7217 (OUTLIER) cc_final: 0.5999 (p0) REVERT: i 101 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7812 (mp0) REVERT: i 112 TYR cc_start: 0.8855 (t80) cc_final: 0.8638 (t80) REVERT: k 13 GLN cc_start: 0.8263 (mt0) cc_final: 0.7758 (mt0) REVERT: k 24 GLU cc_start: 0.8693 (tm-30) cc_final: 0.8322 (tm-30) REVERT: k 128 LYS cc_start: 0.8209 (ttmm) cc_final: 0.7943 (mmtp) REVERT: k 131 MET cc_start: 0.8312 (tpt) cc_final: 0.8098 (mmm) REVERT: n 87 TYR cc_start: 0.8982 (m-80) cc_final: 0.8542 (m-10) REVERT: V 121 GLN cc_start: 0.8469 (mt0) cc_final: 0.8129 (pt0) REVERT: V 175 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8108 (pp) REVERT: W 255 GLN cc_start: 0.8143 (tm-30) cc_final: 0.7887 (tm-30) REVERT: W 260 LEU cc_start: 0.7790 (OUTLIER) cc_final: 0.7507 (tp) REVERT: X 28 ASN cc_start: 0.7939 (OUTLIER) cc_final: 0.7310 (p0) REVERT: X 37 GLN cc_start: 0.8057 (OUTLIER) cc_final: 0.7829 (mt0) REVERT: X 66 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8686 (pp) REVERT: X 100 GLN cc_start: 0.8180 (mp10) cc_final: 0.7816 (pt0) REVERT: X 202 ASN cc_start: 0.8278 (t0) cc_final: 0.7649 (t0) REVERT: X 255 GLN cc_start: 0.8864 (tt0) cc_final: 0.8531 (tm-30) REVERT: q 63 GLU cc_start: 0.8612 (tp30) cc_final: 0.8318 (tp30) REVERT: q 77 LYS cc_start: 0.8514 (mttt) cc_final: 0.8121 (mttt) REVERT: q 91 LYS cc_start: 0.8816 (mmtt) cc_final: 0.8154 (tttt) REVERT: r 39 HIS cc_start: 0.6504 (t-90) cc_final: 0.6137 (m90) REVERT: r 43 ASP cc_start: 0.7117 (m-30) cc_final: 0.6913 (m-30) REVERT: r 102 MET cc_start: 0.6705 (tpp) cc_final: 0.6284 (tpp) REVERT: s 74 ASP cc_start: 0.7962 (t70) cc_final: 0.7665 (t70) REVERT: s 83 GLN cc_start: 0.8858 (tp40) cc_final: 0.8502 (tp40) REVERT: s 86 ILE cc_start: 0.9128 (tt) cc_final: 0.8682 (pt) REVERT: s 91 LYS cc_start: 0.9229 (tppt) cc_final: 0.8933 (mmtt) REVERT: s 102 MET cc_start: 0.7900 (ppp) cc_final: 0.7563 (tmm) REVERT: t 58 LYS cc_start: 0.9014 (mttp) cc_final: 0.8799 (mttp) REVERT: t 74 ASP cc_start: 0.7904 (m-30) cc_final: 0.7613 (m-30) REVERT: t 84 MET cc_start: 0.8594 (ttm) cc_final: 0.8292 (ttp) REVERT: t 91 LYS cc_start: 0.9128 (tppt) cc_final: 0.7660 (tttt) REVERT: u 83 GLN cc_start: 0.8749 (tm-30) cc_final: 0.8194 (tp40) REVERT: u 91 LYS cc_start: 0.9457 (tppt) cc_final: 0.8211 (tttt) REVERT: u 97 GLN cc_start: 0.8830 (tp-100) cc_final: 0.8612 (tp-100) REVERT: u 98 GLU cc_start: 0.8662 (tm-30) cc_final: 0.8386 (tm-30) REVERT: v 82 MET cc_start: 0.8887 (tpp) cc_final: 0.8686 (tpp) REVERT: DA 17 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8900 (tt) REVERT: DA 48 VAL cc_start: 0.5546 (OUTLIER) cc_final: 0.4510 (t) REVERT: DA 79 GLN cc_start: 0.8087 (mm-40) cc_final: 0.7714 (mp10) REVERT: DA 114 MET cc_start: 0.7937 (mpp) cc_final: 0.7611 (mpp) REVERT: DA 329 GLN cc_start: 0.8225 (mm110) cc_final: 0.8021 (mm110) REVERT: DA 371 GLU cc_start: 0.8315 (OUTLIER) cc_final: 0.7721 (mp0) REVERT: DB 77 ILE cc_start: 0.8908 (OUTLIER) cc_final: 0.8532 (mp) REVERT: DB 94 TYR cc_start: 0.9177 (m-80) cc_final: 0.8636 (m-80) REVERT: DB 267 MET cc_start: 0.7396 (tpp) cc_final: 0.6912 (pmm) REVERT: DC 79 GLN cc_start: 0.7804 (mm-40) cc_final: 0.7510 (mm110) REVERT: DC 100 PHE cc_start: 0.8207 (m-10) cc_final: 0.7800 (m-80) REVERT: DC 154 MET cc_start: 0.7398 (tmm) cc_final: 0.6917 (tmm) REVERT: DC 267 MET cc_start: 0.6664 (ppp) cc_final: 0.6437 (ppp) REVERT: DC 282 ASN cc_start: 0.8923 (m-40) cc_final: 0.8696 (p0) REVERT: DC 309 GLU cc_start: 0.8310 (mt-10) cc_final: 0.7223 (mm-30) REVERT: DC 329 GLN cc_start: 0.8162 (mm110) cc_final: 0.7923 (mm110) REVERT: DC 390 LYS cc_start: 0.9009 (ttpp) cc_final: 0.8722 (ttpp) REVERT: DD 112 GLN cc_start: 0.8576 (mp10) cc_final: 0.8333 (mp10) REVERT: DD 393 ASP cc_start: 0.8211 (t0) cc_final: 0.7946 (t0) REVERT: DE 79 GLN cc_start: 0.6983 (OUTLIER) cc_final: 0.6457 (mp-120) REVERT: DE 101 LYS cc_start: 0.8797 (ptmm) cc_final: 0.8406 (ptpp) REVERT: DE 154 MET cc_start: 0.6288 (tmm) cc_final: 0.6070 (tpp) REVERT: DE 284 TYR cc_start: 0.7231 (p90) cc_final: 0.6227 (p90) REVERT: DE 295 ASN cc_start: 0.8388 (OUTLIER) cc_final: 0.8089 (p0) REVERT: DE 364 SER cc_start: 0.8599 (p) cc_final: 0.8114 (t) REVERT: DF 42 MET cc_start: 0.7742 (mpp) cc_final: 0.7211 (mtm) REVERT: DF 307 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7151 (mp0) REVERT: DG 42 MET cc_start: 0.8145 (mtm) cc_final: 0.7116 (mpp) REVERT: DG 84 ARG cc_start: 0.7754 (tpt-90) cc_final: 0.7135 (tpt170) REVERT: DG 319 ASN cc_start: 0.7473 (t0) cc_final: 0.7066 (t0) REVERT: DH 36 THR cc_start: 0.8998 (OUTLIER) cc_final: 0.8611 (p) REVERT: DH 41 ASP cc_start: 0.7658 (p0) cc_final: 0.7203 (p0) REVERT: DH 208 TRP cc_start: 0.4368 (m100) cc_final: 0.3452 (m100) REVERT: DH 367 ASP cc_start: 0.6934 (p0) cc_final: 0.6469 (p0) REVERT: DH 370 LYS cc_start: 0.8616 (mtpp) cc_final: 0.8330 (ptmm) REVERT: DH 390 LYS cc_start: 0.8916 (tttt) cc_final: 0.8409 (ttmm) REVERT: DI 36 THR cc_start: 0.8648 (m) cc_final: 0.8225 (p) REVERT: DI 144 MET cc_start: 0.3510 (ptm) cc_final: 0.2450 (ppp) REVERT: DI 267 MET cc_start: 0.5804 (pmm) cc_final: 0.5244 (ppp) REVERT: DI 390 LYS cc_start: 0.8981 (ttmt) cc_final: 0.8735 (ttmm) REVERT: DJ 47 LYS cc_start: 0.8829 (mtmm) cc_final: 0.8456 (mtpt) REVERT: DJ 111 MET cc_start: 0.8221 (OUTLIER) cc_final: 0.7918 (mpp) REVERT: DJ 319 ASN cc_start: 0.4208 (t0) cc_final: 0.3820 (m-40) REVERT: DK 93 PHE cc_start: 0.6627 (m-10) cc_final: 0.6403 (m-10) REVERT: DK 144 MET cc_start: 0.3136 (mtt) cc_final: 0.2762 (mmt) REVERT: DK 267 MET cc_start: 0.2801 (tpp) cc_final: 0.2166 (ptp) REVERT: DK 375 MET cc_start: 0.7947 (ttt) cc_final: 0.7705 (ttp) REVERT: DK 380 ARG cc_start: 0.8493 (OUTLIER) cc_final: 0.8076 (mmt180) outliers start: 358 outliers final: 316 residues processed: 2927 average time/residue: 0.8852 time to fit residues: 4454.7906 Evaluate side-chains 3056 residues out of total 11022 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 2712 time to evaluate : 7.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 92 SER Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 164 GLN Chi-restraints excluded: chain A residue 202 ASN Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 256 LYS Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 115 THR Chi-restraints excluded: chain B residue 186 SER Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 87 SER Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 141 THR Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 247 VAL Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 181 ASP Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain F residue 45 LEU Chi-restraints excluded: chain F residue 97 ILE Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 149 ILE Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 241 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 59 GLN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain I residue 202 ASN Chi-restraints excluded: chain I residue 226 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 100 GLN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 173 LEU Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain L residue 62 LEU Chi-restraints excluded: chain L residue 78 GLU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 181 ASP Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain M residue 3 SER Chi-restraints excluded: chain M residue 100 GLN Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 154 ASP Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 231 VAL Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 260 LEU Chi-restraints excluded: chain N residue 32 ASN Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 181 ASP Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 40 VAL Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 77 THR Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 159 VAL Chi-restraints excluded: chain O residue 202 ASN Chi-restraints excluded: chain O residue 244 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 42 GLU Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 158 SER Chi-restraints excluded: chain Q residue 181 ASP Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 115 THR Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 175 LEU Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 149 ILE Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 127 GLN Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 235 GLN Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 122 VAL Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 51 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 127 ILE Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 13 SER Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 88 LEU Chi-restraints excluded: chain b residue 144 SER Chi-restraints excluded: chain b residue 154 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 186 GLN Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 215 GLU Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain d residue 239 GLU Chi-restraints excluded: chain e residue 7 THR Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain 5 residue 312 VAL Chi-restraints excluded: chain 6 residue 312 VAL Chi-restraints excluded: chain 7 residue 312 VAL Chi-restraints excluded: chain 9 residue 312 VAL Chi-restraints excluded: chain 9 residue 328 ILE Chi-restraints excluded: chain f residue 4 LEU Chi-restraints excluded: chain f residue 5 ASN Chi-restraints excluded: chain f residue 46 GLN Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 119 LEU Chi-restraints excluded: chain f residue 125 MET Chi-restraints excluded: chain f residue 132 LEU Chi-restraints excluded: chain g residue 4 LEU Chi-restraints excluded: chain g residue 51 VAL Chi-restraints excluded: chain g residue 67 VAL Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain h residue 4 LEU Chi-restraints excluded: chain h residue 5 ASN Chi-restraints excluded: chain h residue 33 SER Chi-restraints excluded: chain h residue 98 VAL Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain h residue 131 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain j residue 126 MET Chi-restraints excluded: chain j residue 128 LYS Chi-restraints excluded: chain j residue 131 THR Chi-restraints excluded: chain l residue 24 GLU Chi-restraints excluded: chain l residue 32 ASN Chi-restraints excluded: chain l residue 42 ASP Chi-restraints excluded: chain l residue 84 ASP Chi-restraints excluded: chain l residue 94 SER Chi-restraints excluded: chain l residue 103 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 132 ASN Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain m residue 3 ASP Chi-restraints excluded: chain m residue 6 ASP Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 44 ASP Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 VAL Chi-restraints excluded: chain m residue 103 ASP Chi-restraints excluded: chain o residue 5 LEU Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 48 VAL Chi-restraints excluded: chain 8 residue 312 VAL Chi-restraints excluded: chain i residue 4 LEU Chi-restraints excluded: chain i residue 38 ASP Chi-restraints excluded: chain i residue 59 THR Chi-restraints excluded: chain i residue 70 SER Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 97 ASP Chi-restraints excluded: chain i residue 101 GLU Chi-restraints excluded: chain k residue 14 GLU Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 47 SER Chi-restraints excluded: chain k residue 92 GLN Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 111 ASP Chi-restraints excluded: chain k residue 113 SER Chi-restraints excluded: chain k residue 134 LEU Chi-restraints excluded: chain n residue 34 ASP Chi-restraints excluded: chain n residue 92 GLN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 125 SER Chi-restraints excluded: chain V residue 43 ASP Chi-restraints excluded: chain V residue 111 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain W residue 159 VAL Chi-restraints excluded: chain W residue 247 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 28 ASN Chi-restraints excluded: chain X residue 37 GLN Chi-restraints excluded: chain X residue 48 THR Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain s residue 49 GLN Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain t residue 71 VAL Chi-restraints excluded: chain u residue 42 LEU Chi-restraints excluded: chain u residue 75 MET Chi-restraints excluded: chain u residue 80 VAL Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 48 VAL Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 196 MET Chi-restraints excluded: chain DA residue 295 ASN Chi-restraints excluded: chain DA residue 300 VAL Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 75 VAL Chi-restraints excluded: chain DB residue 77 ILE Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 139 ILE Chi-restraints excluded: chain DB residue 142 THR Chi-restraints excluded: chain DB residue 168 THR Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 201 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 295 ASN Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DC residue 8 SER Chi-restraints excluded: chain DC residue 114 MET Chi-restraints excluded: chain DC residue 316 VAL Chi-restraints excluded: chain DC residue 331 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 345 LEU Chi-restraints excluded: chain DC residue 384 SER Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 78 SER Chi-restraints excluded: chain DD residue 153 SER Chi-restraints excluded: chain DD residue 168 THR Chi-restraints excluded: chain DD residue 221 THR Chi-restraints excluded: chain DD residue 264 LEU Chi-restraints excluded: chain DD residue 300 VAL Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 79 GLN Chi-restraints excluded: chain DE residue 92 VAL Chi-restraints excluded: chain DE residue 133 ASN Chi-restraints excluded: chain DE residue 210 VAL Chi-restraints excluded: chain DE residue 271 THR Chi-restraints excluded: chain DE residue 279 THR Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 342 VAL Chi-restraints excluded: chain DE residue 389 ILE Chi-restraints excluded: chain DF residue 63 ASP Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 306 ASN Chi-restraints excluded: chain DF residue 332 ASN Chi-restraints excluded: chain DG residue 65 THR Chi-restraints excluded: chain DG residue 151 THR Chi-restraints excluded: chain DG residue 201 VAL Chi-restraints excluded: chain DG residue 295 ASN Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 311 VAL Chi-restraints excluded: chain DG residue 361 LEU Chi-restraints excluded: chain DG residue 393 ASP Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DG residue 400 VAL Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 18 ASP Chi-restraints excluded: chain DH residue 36 THR Chi-restraints excluded: chain DH residue 198 VAL Chi-restraints excluded: chain DH residue 267 MET Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 352 ASN Chi-restraints excluded: chain DI residue 57 ILE Chi-restraints excluded: chain DI residue 137 ILE Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 394 GLN Chi-restraints excluded: chain DI residue 395 ILE Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 62 THR Chi-restraints excluded: chain DJ residue 111 MET Chi-restraints excluded: chain DJ residue 225 THR Chi-restraints excluded: chain DJ residue 333 VAL Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DK residue 48 VAL Chi-restraints excluded: chain DK residue 67 THR Chi-restraints excluded: chain DK residue 79 GLN Chi-restraints excluded: chain DK residue 87 ASP Chi-restraints excluded: chain DK residue 243 THR Chi-restraints excluded: chain DK residue 332 ASN Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 380 ARG Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1345 random chunks: chunk 847 optimal weight: 4.9990 chunk 1136 optimal weight: 0.0170 chunk 326 optimal weight: 0.9980 chunk 983 optimal weight: 2.9990 chunk 157 optimal weight: 0.9980 chunk 296 optimal weight: 0.9980 chunk 1068 optimal weight: 5.9990 chunk 447 optimal weight: 2.9990 chunk 1097 optimal weight: 9.9990 chunk 135 optimal weight: 0.0670 chunk 196 optimal weight: 0.7980 overall best weight: 0.5756 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 GLN ** D 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 135 GLN ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 28 ASN K 121 GLN L 162 GLN M 90 ASN M 252 GLN N 235 GLN ** O 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 252 GLN Q 88 GLN Q 90 ASN ** U 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN c 116 GLN ** e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 113 GLN ** h 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 113 GLN j 115 ASN l 17 ASN l 21 GLN ** m 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 21 GLN ** o 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 108 GLN i 115 ASN ** n 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 39 GLN X 81 HIS q 97 GLN r 90 ASN t 90 ASN ** DA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 394 GLN ** DF 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 381 ASN ** DG 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 268 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 245 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3886 r_free = 0.3886 target = 0.143522 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.101438 restraints weight = 165804.576| |-----------------------------------------------------------------------------| r_work (start): 0.3289 rms_B_bonded: 2.81 r_work: 0.3158 rms_B_bonded: 3.11 restraints_weight: 0.5000 r_work (final): 0.3158 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.3525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.075 102909 Z= 0.163 Angle : 0.553 13.345 139938 Z= 0.279 Chirality : 0.041 0.266 16520 Planarity : 0.003 0.044 18779 Dihedral : 3.907 75.192 14408 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.51 % Favored : 96.48 % Rotamer: Outliers : 3.33 % Allowed : 21.59 % Favored : 75.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.08), residues: 13465 helix: 3.82 (0.08), residues: 3491 sheet: -0.44 (0.09), residues: 3037 loop : -0.30 (0.08), residues: 6937 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.001 TRPDC 208 HIS 0.002 0.000 HISDJ 194 PHE 0.039 0.001 PHE c 227 TYR 0.040 0.001 TYRDE 382 ARG 0.010 0.000 ARG d 243 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 58902.76 seconds wall clock time: 1011 minutes 45.35 seconds (60705.35 seconds total)