Starting phenix.real_space_refine on Sun Mar 10 14:18:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/03_2024/6j2q_9771.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/03_2024/6j2q_9771.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/03_2024/6j2q_9771.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/03_2024/6j2q_9771.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/03_2024/6j2q_9771.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/03_2024/6j2q_9771.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.007 sd= 0.079 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 391 5.16 5 C 67330 2.51 5 N 18013 2.21 5 O 20577 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 739": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 784": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 896": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 409": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 912": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 106311 Number of models: 1 Model: "" Number of chains: 47 Chain: "1" Number of atoms: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1576 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 200} Chain: "2" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1684 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 6, 'TRANS': 215} Chain: "3" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1581 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 196} Chain: "4" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1585 Classifications: {'peptide': 198} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 190} Chain: "5" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1644 Classifications: {'peptide': 212} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 209} Chain: "6" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1757 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "7" Number of atoms: 1824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1824 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 224} Chain: "b" Number of atoms: 1576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1576 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 200} Chain: "i" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1684 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 6, 'TRANS': 215} Chain: "h" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1581 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 196} Chain: "g" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1585 Classifications: {'peptide': 198} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 190} Chain: "f" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1644 Classifications: {'peptide': 212} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 209} Chain: "e" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1757 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "a" Number of atoms: 1824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1824 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 224} Chain: "A" Number of atoms: 1921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1921 Classifications: {'peptide': 243} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 232} Chain: "B" Number of atoms: 1915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1915 Classifications: {'peptide': 250} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 237} Chain: "C" Number of atoms: 1904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1904 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 5, 'TRANS': 238} Chain: "D" Number of atoms: 1890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1890 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} Chain: "E" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1861 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 4, 'TRANS': 237} Chain: "F" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 226} Chain: "G" Number of atoms: 1888 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1888 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 9, 'TRANS': 233} Chain: "c" Number of atoms: 1921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1921 Classifications: {'peptide': 243} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 232} Chain: "j" Number of atoms: 1915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1915 Classifications: {'peptide': 250} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 237} Chain: "d" Number of atoms: 1904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1904 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 5, 'TRANS': 238} Chain: "n" Number of atoms: 1890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1890 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} Chain: "m" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1861 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 4, 'TRANS': 237} Chain: "l" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 226} Chain: "k" Number of atoms: 1896 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1896 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 9, 'TRANS': 234} Chain: "H" Number of atoms: 2787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2787 Classifications: {'peptide': 355} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 334} Chain breaks: 1 Chain: "I" Number of atoms: 2831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 363, 2831 Classifications: {'peptide': 363} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 345} Chain: "J" Number of atoms: 2928 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2928 Classifications: {'peptide': 373} Link IDs: {'PTRANS': 15, 'TRANS': 357} Chain: "K" Number of atoms: 3019 Number of conformers: 1 Conformer: "" Number of residues, atoms: 381, 3019 Classifications: {'peptide': 381} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 363} Chain: "L" Number of atoms: 2937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2937 Classifications: {'peptide': 371} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 353} Chain: "M" Number of atoms: 2866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 367, 2866 Classifications: {'peptide': 367} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 351} Chain breaks: 1 Chain: "N" Number of atoms: 6562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 849, 6562 Classifications: {'peptide': 849} Link IDs: {'PTRANS': 23, 'TRANS': 825} Chain breaks: 2 Chain: "O" Number of atoms: 3182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 387, 3182 Classifications: {'peptide': 387} Link IDs: {'PTRANS': 9, 'TRANS': 377} Chain: "P" Number of atoms: 3545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3545 Classifications: {'peptide': 432} Link IDs: {'PTRANS': 8, 'TRANS': 423} Chain: "Q" Number of atoms: 3471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3471 Classifications: {'peptide': 431} Link IDs: {'PTRANS': 7, 'TRANS': 423} Chain: "R" Number of atoms: 3218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 400, 3218 Classifications: {'peptide': 400} Link IDs: {'PTRANS': 6, 'TRANS': 393} Chain: "S" Number of atoms: 3894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3894 Classifications: {'peptide': 475} Link IDs: {'PTRANS': 11, 'TRANS': 463} Chain: "T" Number of atoms: 2235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 272, 2235 Classifications: {'peptide': 272} Link IDs: {'PTRANS': 8, 'TRANS': 263} Chain: "U" Number of atoms: 2061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 2061 Classifications: {'peptide': 255} Link IDs: {'PTRANS': 6, 'TRANS': 248} Chain breaks: 4 Chain: "V" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 258, 2025 Classifications: {'peptide': 258} Link IDs: {'PTRANS': 6, 'TRANS': 251} Chain breaks: 2 Chain: "W" Number of atoms: 1534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1534 Classifications: {'peptide': 197} Link IDs: {'PTRANS': 8, 'TRANS': 188} Chain: "X" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1032 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 9, 'TRANS': 117} Chain: "Y" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 236 Classifications: {'peptide': 27} Link IDs: {'TRANS': 26} Chain: "Z" Number of atoms: 6290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 813, 6290 Classifications: {'peptide': 813} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 27, 'TRANS': 785} Chain breaks: 2 Time building chain proxies: 39.78, per 1000 atoms: 0.37 Number of scatterers: 106311 At special positions: 0 Unit cell: (350.588, 257.01, 229.332, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 391 16.00 O 20577 8.00 N 18013 7.00 C 67330 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS X 15 " - pdb=" SG CYS X 24 " distance=2.02 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 28.56 Conformation dependent library (CDL) restraints added in 14.1 seconds 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25256 Finding SS restraints... Secondary structure from input PDB file: 529 helices and 104 sheets defined 48.2% alpha, 11.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.85 Creating SS restraints... Processing helix chain '1' and resid 67 through 88 removed outlier: 3.657A pdb=" N ALA 1 73 " --> pdb=" O ALA 1 69 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASP 1 76 " --> pdb=" O GLN 1 72 " (cutoff:3.500A) Processing helix chain '1' and resid 93 through 108 removed outlier: 3.646A pdb=" N VAL 1 100 " --> pdb=" O THR 1 96 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N PHE 1 101 " --> pdb=" O ALA 1 97 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS 1 102 " --> pdb=" O ALA 1 98 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLU 1 107 " --> pdb=" O GLU 1 103 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ASN 1 108 " --> pdb=" O LEU 1 104 " (cutoff:3.500A) Processing helix chain '1' and resid 148 through 152 removed outlier: 3.634A pdb=" N PHE 1 152 " --> pdb=" O GLY 1 149 " (cutoff:3.500A) Processing helix chain '1' and resid 153 through 160 removed outlier: 3.516A pdb=" N ASP 1 158 " --> pdb=" O TYR 1 154 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS 1 159 " --> pdb=" O GLY 1 155 " (cutoff:3.500A) Processing helix chain '1' and resid 166 through 184 removed outlier: 3.829A pdb=" N GLN 1 180 " --> pdb=" O HIS 1 176 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA 1 181 " --> pdb=" O SER 1 177 " (cutoff:3.500A) Processing helix chain '1' and resid 208 through 213 removed outlier: 3.703A pdb=" N TYR 1 212 " --> pdb=" O TYR 1 208 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU 1 213 " --> pdb=" O PRO 1 209 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 208 through 213' Processing helix chain '2' and resid 77 through 100 removed outlier: 3.691A pdb=" N THR 2 81 " --> pdb=" O THR 2 77 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU 2 82 " --> pdb=" O ALA 2 78 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA 2 83 " --> pdb=" O ALA 2 79 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N THR 2 85 " --> pdb=" O THR 2 81 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER 2 90 " --> pdb=" O GLN 2 86 " (cutoff:3.500A) Processing helix chain '2' and resid 104 through 119 removed outlier: 3.524A pdb=" N ALA 2 108 " --> pdb=" O ARG 2 104 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN 2 110 " --> pdb=" O VAL 2 106 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N PHE 2 117 " --> pdb=" O LYS 2 113 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N TYR 2 119 " --> pdb=" O HIS 2 115 " (cutoff:3.500A) Processing helix chain '2' and resid 159 through 168 removed outlier: 3.706A pdb=" N ALA 2 165 " --> pdb=" O LEU 2 161 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N VAL 2 166 " --> pdb=" O ALA 2 162 " (cutoff:3.500A) Processing helix chain '2' and resid 176 through 195 removed outlier: 3.504A pdb=" N ILE 2 181 " --> pdb=" O LYS 2 177 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLY 2 191 " --> pdb=" O ALA 2 187 " (cutoff:3.500A) Processing helix chain '3' and resid 3 through 7 removed outlier: 3.697A pdb=" N ILE 3 7 " --> pdb=" O PRO 3 4 " (cutoff:3.500A) Processing helix chain '3' and resid 56 through 79 removed outlier: 3.752A pdb=" N ARG 3 68 " --> pdb=" O ASN 3 64 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N TYR 3 69 " --> pdb=" O GLU 3 65 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU 3 73 " --> pdb=" O TYR 3 69 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS 3 77 " --> pdb=" O LEU 3 73 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 96 removed outlier: 3.874A pdb=" N GLN 3 89 " --> pdb=" O GLU 3 85 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU 3 95 " --> pdb=" O VAL 3 91 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N TYR 3 96 " --> pdb=" O SER 3 92 " (cutoff:3.500A) Processing helix chain '3' and resid 142 through 154 removed outlier: 4.444A pdb=" N GLY 3 148 " --> pdb=" O ASP 3 144 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N MET 3 149 " --> pdb=" O GLN 3 145 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SER 3 152 " --> pdb=" O GLY 3 148 " (cutoff:3.500A) Processing helix chain '3' and resid 159 through 176 removed outlier: 3.863A pdb=" N PHE 3 164 " --> pdb=" O PRO 3 160 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLU 3 165 " --> pdb=" O GLU 3 161 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN 3 173 " --> pdb=" O GLN 3 169 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ALA 3 174 " --> pdb=" O ALA 3 170 " (cutoff:3.500A) Processing helix chain '4' and resid 52 through 71 removed outlier: 3.558A pdb=" N ILE 4 60 " --> pdb=" O PHE 4 56 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN 4 61 " --> pdb=" O ALA 4 57 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASN 4 63 " --> pdb=" O TYR 4 59 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 92 removed outlier: 3.538A pdb=" N GLN 4 86 " --> pdb=" O SER 4 82 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLU 4 87 " --> pdb=" O PHE 4 83 " (cutoff:3.500A) Processing helix chain '4' and resid 135 through 144 removed outlier: 4.519A pdb=" N TYR 4 139 " --> pdb=" O TYR 4 135 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N SER 4 142 " --> pdb=" O PHE 4 138 " (cutoff:3.500A) Processing helix chain '4' and resid 153 through 169 removed outlier: 4.050A pdb=" N ASP 4 159 " --> pdb=" O GLU 4 155 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU 4 160 " --> pdb=" O GLU 4 156 " (cutoff:3.500A) Processing helix chain '5' and resid 123 through 146 removed outlier: 3.507A pdb=" N TRP 5 130 " --> pdb=" O ASP 5 126 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU 5 131 " --> pdb=" O CYS 5 127 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N THR 5 132 " --> pdb=" O GLN 5 128 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLY 5 135 " --> pdb=" O GLU 5 131 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER 5 136 " --> pdb=" O THR 5 132 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLN 5 137 " --> pdb=" O TRP 5 133 " (cutoff:3.500A) Processing helix chain '5' and resid 150 through 165 removed outlier: 3.591A pdb=" N ILE 5 157 " --> pdb=" O ALA 5 153 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU 5 158 " --> pdb=" O ALA 5 154 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU 5 161 " --> pdb=" O ILE 5 157 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 219 removed outlier: 3.656A pdb=" N ALA 5 211 " --> pdb=" O GLY 5 207 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N TYR 5 212 " --> pdb=" O GLN 5 208 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLY 5 213 " --> pdb=" O THR 5 209 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N VAL 5 214 " --> pdb=" O PHE 5 210 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASP 5 216 " --> pdb=" O TYR 5 212 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N SER 5 217 " --> pdb=" O GLY 5 213 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN 5 218 " --> pdb=" O VAL 5 214 " (cutoff:3.500A) Processing helix chain '5' and resid 224 through 243 removed outlier: 3.759A pdb=" N ARG 5 242 " --> pdb=" O ALA 5 238 " (cutoff:3.500A) Processing helix chain '5' and resid 267 through 270 Processing helix chain '5' and resid 271 through 279 Processing helix chain '6' and resid 76 through 98 removed outlier: 3.614A pdb=" N ASP 6 97 " --> pdb=" O TRP 6 93 " (cutoff:3.500A) Processing helix chain '6' and resid 104 through 118 removed outlier: 3.536A pdb=" N ARG 6 110 " --> pdb=" O ASN 6 106 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ASN 6 111 " --> pdb=" O SER 6 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN 6 113 " --> pdb=" O ALA 6 109 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N HIS 6 114 " --> pdb=" O ARG 6 110 " (cutoff:3.500A) Processing helix chain '6' and resid 161 through 164 Processing helix chain '6' and resid 165 through 173 removed outlier: 3.833A pdb=" N ASP 6 170 " --> pdb=" O MET 6 166 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASN 6 171 " --> pdb=" O PRO 6 167 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLN 6 172 " --> pdb=" O PHE 6 168 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL 6 173 " --> pdb=" O LEU 6 169 " (cutoff:3.500A) Processing helix chain '6' and resid 195 through 214 removed outlier: 3.516A pdb=" N LEU 6 202 " --> pdb=" O GLU 6 198 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU 6 212 " --> pdb=" O THR 6 208 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ARG 6 213 " --> pdb=" O SER 6 209 " (cutoff:3.500A) Processing helix chain '7' and resid 90 through 109 removed outlier: 3.526A pdb=" N VAL 7 104 " --> pdb=" O LEU 7 100 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR 7 105 " --> pdb=" O LYS 7 101 " (cutoff:3.500A) Processing helix chain '7' and resid 121 through 139 removed outlier: 3.520A pdb=" N GLU 7 127 " --> pdb=" O SER 7 123 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL 7 132 " --> pdb=" O TYR 7 128 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG 7 137 " --> pdb=" O MET 7 133 " (cutoff:3.500A) Processing helix chain '7' and resid 177 through 182 removed outlier: 3.520A pdb=" N HIS 7 182 " --> pdb=" O PHE 7 179 " (cutoff:3.500A) Processing helix chain '7' and resid 183 through 189 removed outlier: 4.117A pdb=" N LEU 7 187 " --> pdb=" O MET 7 183 " (cutoff:3.500A) Processing helix chain '7' and resid 194 through 198 removed outlier: 3.548A pdb=" N ILE 7 198 " --> pdb=" O GLU 7 195 " (cutoff:3.500A) Processing helix chain '7' and resid 202 through 221 removed outlier: 3.610A pdb=" N TYR 7 219 " --> pdb=" O ARG 7 215 " (cutoff:3.500A) Processing helix chain '7' and resid 252 through 256 removed outlier: 3.781A pdb=" N LYS 7 256 " --> pdb=" O ASP 7 253 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 89 removed outlier: 3.564A pdb=" N THR b 71 " --> pdb=" O SER b 67 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN b 72 " --> pdb=" O ALA b 68 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA b 73 " --> pdb=" O ALA b 69 " (cutoff:3.500A) Processing helix chain 'b' and resid 93 through 105 removed outlier: 3.592A pdb=" N VAL b 100 " --> pdb=" O THR b 96 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N PHE b 101 " --> pdb=" O ALA b 97 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYS b 102 " --> pdb=" O ALA b 98 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU b 103 " --> pdb=" O SER b 99 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU b 104 " --> pdb=" O VAL b 100 " (cutoff:3.500A) Processing helix chain 'b' and resid 148 through 152 removed outlier: 4.000A pdb=" N PHE b 152 " --> pdb=" O GLY b 149 " (cutoff:3.500A) Processing helix chain 'b' and resid 155 through 160 removed outlier: 3.851A pdb=" N LYS b 159 " --> pdb=" O GLY b 155 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASN b 160 " --> pdb=" O TYR b 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 155 through 160' Processing helix chain 'b' and resid 166 through 185 removed outlier: 3.809A pdb=" N GLN b 180 " --> pdb=" O HIS b 176 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA b 181 " --> pdb=" O SER b 177 " (cutoff:3.500A) Processing helix chain 'i' and resid 77 through 100 removed outlier: 3.536A pdb=" N THR i 81 " --> pdb=" O THR i 77 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN i 86 " --> pdb=" O GLU i 82 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN i 91 " --> pdb=" O LEU i 87 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU i 97 " --> pdb=" O GLU i 93 " (cutoff:3.500A) Processing helix chain 'i' and resid 104 through 119 removed outlier: 3.600A pdb=" N ALA i 108 " --> pdb=" O ARG i 104 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU i 109 " --> pdb=" O VAL i 105 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLN i 110 " --> pdb=" O VAL i 106 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N MET i 111 " --> pdb=" O SER i 107 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR i 119 " --> pdb=" O HIS i 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 159 through 168 removed outlier: 3.511A pdb=" N ALA i 163 " --> pdb=" O GLY i 159 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N VAL i 166 " --> pdb=" O ALA i 162 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU i 167 " --> pdb=" O ALA i 163 " (cutoff:3.500A) Processing helix chain 'i' and resid 176 through 193 removed outlier: 3.661A pdb=" N GLY i 191 " --> pdb=" O ALA i 187 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N TRP i 193 " --> pdb=" O GLN i 189 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 7 removed outlier: 3.692A pdb=" N ILE h 7 " --> pdb=" O PRO h 4 " (cutoff:3.500A) Processing helix chain 'h' and resid 56 through 79 removed outlier: 3.792A pdb=" N GLU h 65 " --> pdb=" O THR h 61 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU h 73 " --> pdb=" O TYR h 69 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 96 removed outlier: 3.783A pdb=" N GLN h 89 " --> pdb=" O GLU h 85 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER h 93 " --> pdb=" O GLN h 89 " (cutoff:3.500A) Processing helix chain 'h' and resid 142 through 153 removed outlier: 3.511A pdb=" N PHE h 147 " --> pdb=" O SER h 143 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N GLY h 148 " --> pdb=" O ASP h 144 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N MET h 149 " --> pdb=" O GLN h 145 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N SER h 152 " --> pdb=" O GLY h 148 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU h 153 " --> pdb=" O MET h 149 " (cutoff:3.500A) Processing helix chain 'h' and resid 162 through 178 removed outlier: 3.720A pdb=" N THR h 166 " --> pdb=" O ASP h 162 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALA h 174 " --> pdb=" O ALA h 170 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ARG h 177 " --> pdb=" O ASN h 173 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP h 178 " --> pdb=" O ALA h 174 " (cutoff:3.500A) Processing helix chain 'g' and resid 49 through 71 removed outlier: 4.452A pdb=" N VAL g 54 " --> pdb=" O ALA g 50 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN g 55 " --> pdb=" O GLY g 51 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE g 56 " --> pdb=" O ASP g 52 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ILE g 60 " --> pdb=" O PHE g 56 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASN g 63 " --> pdb=" O TYR g 59 " (cutoff:3.500A) Processing helix chain 'g' and resid 76 through 90 removed outlier: 3.581A pdb=" N SER g 82 " --> pdb=" O GLN g 78 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE g 83 " --> pdb=" O ALA g 79 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS g 90 " --> pdb=" O GLN g 86 " (cutoff:3.500A) Processing helix chain 'g' and resid 136 through 144 removed outlier: 3.838A pdb=" N SER g 142 " --> pdb=" O PHE g 138 " (cutoff:3.500A) Processing helix chain 'g' and resid 153 through 169 removed outlier: 3.531A pdb=" N LEU g 158 " --> pdb=" O THR g 154 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ASP g 159 " --> pdb=" O GLU g 155 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU g 160 " --> pdb=" O GLU g 156 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU g 163 " --> pdb=" O ASP g 159 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N CYS g 164 " --> pdb=" O LEU g 160 " (cutoff:3.500A) Processing helix chain 'f' and resid 128 through 146 removed outlier: 3.799A pdb=" N SER f 136 " --> pdb=" O THR f 132 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLN f 137 " --> pdb=" O TRP f 133 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLU f 145 " --> pdb=" O HIS f 141 " (cutoff:3.500A) Processing helix chain 'f' and resid 150 through 165 removed outlier: 3.523A pdb=" N ALA f 154 " --> pdb=" O SER f 150 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU f 161 " --> pdb=" O ILE f 157 " (cutoff:3.500A) Processing helix chain 'f' and resid 207 through 219 removed outlier: 3.645A pdb=" N ALA f 211 " --> pdb=" O GLY f 207 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N TYR f 212 " --> pdb=" O GLN f 208 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLY f 213 " --> pdb=" O THR f 209 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N VAL f 214 " --> pdb=" O PHE f 210 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N SER f 217 " --> pdb=" O GLY f 213 " (cutoff:3.500A) Processing helix chain 'f' and resid 224 through 243 removed outlier: 3.625A pdb=" N LEU f 229 " --> pdb=" O VAL f 225 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N TYR f 230 " --> pdb=" O GLU f 226 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG f 242 " --> pdb=" O ALA f 238 " (cutoff:3.500A) Processing helix chain 'f' and resid 268 through 279 removed outlier: 4.251A pdb=" N TRP f 273 " --> pdb=" O GLY f 269 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N LYS f 274 " --> pdb=" O GLU f 270 " (cutoff:3.500A) Processing helix chain 'e' and resid 76 through 98 removed outlier: 4.063A pdb=" N LEU e 83 " --> pdb=" O ASP e 79 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N VAL e 84 " --> pdb=" O GLY e 80 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN e 89 " --> pdb=" O LYS e 85 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP e 97 " --> pdb=" O TRP e 93 " (cutoff:3.500A) Processing helix chain 'e' and resid 104 through 118 removed outlier: 3.518A pdb=" N ALA e 109 " --> pdb=" O ILE e 105 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ARG e 110 " --> pdb=" O ASN e 106 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N HIS e 114 " --> pdb=" O ARG e 110 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 164 Processing helix chain 'e' and resid 165 through 170 removed outlier: 3.662A pdb=" N ASP e 170 " --> pdb=" O MET e 166 " (cutoff:3.500A) Processing helix chain 'e' and resid 195 through 214 removed outlier: 3.540A pdb=" N LEU e 202 " --> pdb=" O GLU e 198 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLU e 212 " --> pdb=" O THR e 208 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ARG e 213 " --> pdb=" O SER e 209 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 109 removed outlier: 3.970A pdb=" N HIS a 95 " --> pdb=" O SER a 91 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N TYR a 109 " --> pdb=" O THR a 105 " (cutoff:3.500A) Processing helix chain 'a' and resid 121 through 139 removed outlier: 3.648A pdb=" N GLU a 127 " --> pdb=" O SER a 123 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ARG a 137 " --> pdb=" O MET a 133 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER a 138 " --> pdb=" O TYR a 134 " (cutoff:3.500A) Processing helix chain 'a' and resid 177 through 182 removed outlier: 3.574A pdb=" N HIS a 182 " --> pdb=" O PHE a 179 " (cutoff:3.500A) Processing helix chain 'a' and resid 183 through 192 removed outlier: 4.011A pdb=" N LEU a 187 " --> pdb=" O MET a 183 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N VAL a 191 " --> pdb=" O LEU a 187 " (cutoff:3.500A) Processing helix chain 'a' and resid 194 through 198 Processing helix chain 'a' and resid 202 through 221 removed outlier: 3.783A pdb=" N TYR a 219 " --> pdb=" O ARG a 215 " (cutoff:3.500A) Processing helix chain 'a' and resid 252 through 256 removed outlier: 3.788A pdb=" N LYS a 256 " --> pdb=" O ASP a 253 " (cutoff:3.500A) Processing helix chain 'A' and resid 10 through 15 removed outlier: 3.809A pdb=" N ASP A 13 " --> pdb=" O ALA A 10 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ARG A 14 " --> pdb=" O GLY A 11 " (cutoff:3.500A) Processing helix chain 'A' and resid 25 through 34 removed outlier: 3.713A pdb=" N PHE A 32 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LYS A 33 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA A 34 " --> pdb=" O TYR A 30 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 108 removed outlier: 3.700A pdb=" N ARG A 105 " --> pdb=" O ALA A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 131 removed outlier: 3.591A pdb=" N LEU A 117 " --> pdb=" O PRO A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 190 removed outlier: 3.649A pdb=" N ASN A 184 " --> pdb=" O THR A 180 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N HIS A 185 " --> pdb=" O ASN A 181 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N PHE A 186 " --> pdb=" O LEU A 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 215 removed outlier: 3.858A pdb=" N VAL A 202 " --> pdb=" O SER A 198 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N VAL A 203 " --> pdb=" O TRP A 199 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU A 204 " --> pdb=" O GLU A 200 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N HIS A 209 " --> pdb=" O PHE A 205 " (cutoff:3.500A) Processing helix chain 'A' and resid 237 through 252 Processing helix chain 'B' and resid 18 through 30 removed outlier: 4.077A pdb=" N THR B 26 " --> pdb=" O ASP B 22 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA B 27 " --> pdb=" O TYR B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 97 removed outlier: 3.576A pdb=" N TYR B 82 " --> pdb=" O MET B 78 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU B 85 " --> pdb=" O ASP B 81 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS B 91 " --> pdb=" O ASP B 87 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 122 removed outlier: 3.800A pdb=" N SER B 112 " --> pdb=" O LYS B 108 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU B 113 " --> pdb=" O LEU B 109 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ILE B 117 " --> pdb=" O GLU B 113 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N MET B 118 " --> pdb=" O VAL B 114 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA B 121 " --> pdb=" O ILE B 117 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 178 removed outlier: 3.653A pdb=" N THR B 173 " --> pdb=" O VAL B 169 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU B 176 " --> pdb=" O LYS B 172 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LYS B 177 " --> pdb=" O THR B 173 " (cutoff:3.500A) Processing helix chain 'B' and resid 184 through 198 removed outlier: 3.566A pdb=" N ILE B 189 " --> pdb=" O LEU B 185 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N HIS B 190 " --> pdb=" O GLU B 186 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE B 191 " --> pdb=" O ASP B 187 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLU B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 239 through 248 removed outlier: 3.520A pdb=" N ASP B 245 " --> pdb=" O GLN B 241 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ARG B 246 " --> pdb=" O GLU B 242 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU B 248 " --> pdb=" O ASN B 244 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 31 removed outlier: 3.666A pdb=" N GLU C 23 " --> pdb=" O LEU C 19 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU C 27 " --> pdb=" O GLU C 23 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N SER C 28 " --> pdb=" O TYR C 24 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ILE C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER C 30 " --> pdb=" O LEU C 26 " (cutoff:3.500A) Processing helix chain 'C' and resid 80 through 103 removed outlier: 3.506A pdb=" N ALA C 84 " --> pdb=" O LEU C 80 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE C 86 " --> pdb=" O ALA C 82 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N LEU C 87 " --> pdb=" O ASP C 83 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU C 99 " --> pdb=" O ALA C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 125 removed outlier: 3.635A pdb=" N LEU C 111 " --> pdb=" O PRO C 107 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU C 115 " --> pdb=" O LEU C 111 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR C 122 " --> pdb=" O ILE C 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 179 removed outlier: 3.575A pdb=" N THR C 174 " --> pdb=" O SER C 170 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LEU C 175 " --> pdb=" O ALA C 171 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET C 178 " --> pdb=" O THR C 174 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASP C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 200 removed outlier: 3.755A pdb=" N GLU C 191 " --> pdb=" O ASP C 187 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU C 192 " --> pdb=" O ASP C 188 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU C 197 " --> pdb=" O ALA C 193 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS C 199 " --> pdb=" O LYS C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 242 removed outlier: 4.077A pdb=" N ASP C 237 " --> pdb=" O GLN C 233 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ILE C 238 " --> pdb=" O GLU C 234 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU C 239 " --> pdb=" O ILE C 235 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N VAL C 240 " --> pdb=" O LYS C 236 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS C 241 " --> pdb=" O ASP C 237 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 24 Processing helix chain 'D' and resid 24 through 29 removed outlier: 3.597A pdb=" N LYS D 28 " --> pdb=" O LEU D 24 " (cutoff:3.500A) Processing helix chain 'D' and resid 81 through 100 removed outlier: 3.758A pdb=" N LEU D 85 " --> pdb=" O ASP D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 123 removed outlier: 3.505A pdb=" N TYR D 120 " --> pdb=" O VAL D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 167 through 176 Processing helix chain 'D' and resid 187 through 200 removed outlier: 3.600A pdb=" N CYS D 191 " --> pdb=" O THR D 187 " (cutoff:3.500A) Processing helix chain 'D' and resid 225 through 241 removed outlier: 3.572A pdb=" N GLN D 231 " --> pdb=" O GLU D 227 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N TYR D 232 " --> pdb=" O GLU D 228 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN D 235 " --> pdb=" O GLN D 231 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN D 241 " --> pdb=" O GLU D 237 " (cutoff:3.500A) Processing helix chain 'E' and resid 23 through 28 Processing helix chain 'E' and resid 29 through 32 removed outlier: 3.592A pdb=" N LYS E 32 " --> pdb=" O GLU E 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 29 through 32' Processing helix chain 'E' and resid 82 through 104 removed outlier: 3.779A pdb=" N ARG E 86 " --> pdb=" O THR E 82 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N SER E 87 " --> pdb=" O ALA E 83 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N MET E 88 " --> pdb=" O ASP E 84 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N HIS E 91 " --> pdb=" O SER E 87 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 118 removed outlier: 3.545A pdb=" N SER E 115 " --> pdb=" O SER E 111 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP E 118 " --> pdb=" O GLN E 114 " (cutoff:3.500A) Processing helix chain 'E' and resid 119 through 122 removed outlier: 3.562A pdb=" N ARG E 122 " --> pdb=" O LEU E 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 119 through 122' Processing helix chain 'E' and resid 173 through 176 Processing helix chain 'E' and resid 177 through 183 removed outlier: 3.755A pdb=" N GLU E 182 " --> pdb=" O GLY E 178 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU E 183 " --> pdb=" O ALA E 179 " (cutoff:3.500A) Processing helix chain 'E' and resid 192 through 208 removed outlier: 3.703A pdb=" N LEU E 198 " --> pdb=" O LYS E 194 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLN E 206 " --> pdb=" O LYS E 202 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 248 removed outlier: 3.805A pdb=" N GLU E 245 " --> pdb=" O LYS E 241 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA E 248 " --> pdb=" O LYS E 244 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 31 removed outlier: 3.786A pdb=" N ALA F 28 " --> pdb=" O TYR F 24 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 80 through 98 removed outlier: 3.664A pdb=" N LEU F 84 " --> pdb=" O ASP F 80 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 121 removed outlier: 3.843A pdb=" N HIS F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LYS F 118 " --> pdb=" O ASP F 114 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ASN F 119 " --> pdb=" O LYS F 115 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR F 120 " --> pdb=" O ALA F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 167 No H-bonds generated for 'chain 'F' and resid 165 through 167' Processing helix chain 'F' and resid 168 through 175 removed outlier: 3.931A pdb=" N LEU F 172 " --> pdb=" O ALA F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 175 through 180 removed outlier: 4.164A pdb=" N ILE F 180 " --> pdb=" O LEU F 176 " (cutoff:3.500A) Processing helix chain 'F' and resid 185 through 199 removed outlier: 3.569A pdb=" N ALA F 192 " --> pdb=" O GLU F 188 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLY F 193 " --> pdb=" O LEU F 189 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN F 199 " --> pdb=" O GLU F 195 " (cutoff:3.500A) Processing helix chain 'F' and resid 226 through 234 removed outlier: 3.791A pdb=" N VAL F 230 " --> pdb=" O GLY F 227 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LYS F 232 " --> pdb=" O ALA F 229 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE F 234 " --> pdb=" O ALA F 231 " (cutoff:3.500A) Processing helix chain 'G' and resid 21 through 30 Processing helix chain 'G' and resid 31 through 34 removed outlier: 3.562A pdb=" N GLY G 34 " --> pdb=" O VAL G 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 31 through 34' Processing helix chain 'G' and resid 81 through 104 removed outlier: 3.608A pdb=" N LEU G 88 " --> pdb=" O ASP G 84 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL G 89 " --> pdb=" O GLY G 85 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU G 102 " --> pdb=" O SER G 98 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 126 removed outlier: 4.042A pdb=" N ASP G 114 " --> pdb=" O PRO G 110 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG G 115 " --> pdb=" O ALA G 111 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU G 116 " --> pdb=" O PHE G 112 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N HIS G 123 " --> pdb=" O TYR G 119 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N THR G 124 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N TYR G 126 " --> pdb=" O ALA G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 183 removed outlier: 3.657A pdb=" N ALA G 174 " --> pdb=" O GLN G 170 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLU G 175 " --> pdb=" O SER G 171 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LYS G 178 " --> pdb=" O ALA G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 203 removed outlier: 3.632A pdb=" N VAL G 193 " --> pdb=" O ALA G 189 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N LYS G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA G 197 " --> pdb=" O VAL G 193 " (cutoff:3.500A) Processing helix chain 'G' and resid 233 through 246 removed outlier: 4.005A pdb=" N GLN G 237 " --> pdb=" O GLY G 233 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU G 246 " --> pdb=" O PHE G 242 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 15 removed outlier: 3.603A pdb=" N ASP c 13 " --> pdb=" O ALA c 10 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ARG c 14 " --> pdb=" O GLY c 11 " (cutoff:3.500A) Processing helix chain 'c' and resid 25 through 33 removed outlier: 3.518A pdb=" N LYS c 33 " --> pdb=" O GLU c 29 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 37 removed outlier: 3.617A pdb=" N GLN c 37 " --> pdb=" O ALA c 34 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 34 through 37' Processing helix chain 'c' and resid 86 through 108 removed outlier: 3.584A pdb=" N ALA c 93 " --> pdb=" O ASP c 89 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ARG c 96 " --> pdb=" O ASN c 92 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ARG c 105 " --> pdb=" O ALA c 101 " (cutoff:3.500A) Processing helix chain 'c' and resid 113 through 131 removed outlier: 3.721A pdb=" N LEU c 117 " --> pdb=" O PRO c 113 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR c 129 " --> pdb=" O SER c 125 " (cutoff:3.500A) Processing helix chain 'c' and resid 174 through 190 removed outlier: 3.863A pdb=" N ASN c 184 " --> pdb=" O THR c 180 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N HIS c 185 " --> pdb=" O ASN c 181 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE c 186 " --> pdb=" O LEU c 182 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS c 188 " --> pdb=" O ASN c 184 " (cutoff:3.500A) Processing helix chain 'c' and resid 198 through 215 removed outlier: 4.148A pdb=" N VAL c 202 " --> pdb=" O SER c 198 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N VAL c 203 " --> pdb=" O TRP c 199 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLU c 204 " --> pdb=" O GLU c 200 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N HIS c 209 " --> pdb=" O PHE c 205 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ILE c 211 " --> pdb=" O ILE c 207 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASP c 212 " --> pdb=" O THR c 208 " (cutoff:3.500A) Processing helix chain 'c' and resid 237 through 250 removed outlier: 3.545A pdb=" N LEU c 245 " --> pdb=" O ILE c 241 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA c 247 " --> pdb=" O GLU c 243 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU c 250 " --> pdb=" O VAL c 246 " (cutoff:3.500A) Processing helix chain 'j' and resid 18 through 30 removed outlier: 3.849A pdb=" N THR j 26 " --> pdb=" O ASP j 22 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA j 27 " --> pdb=" O TYR j 23 " (cutoff:3.500A) Processing helix chain 'j' and resid 79 through 97 removed outlier: 4.190A pdb=" N ARG j 83 " --> pdb=" O GLY j 79 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL j 84 " --> pdb=" O PRO j 80 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LEU j 85 " --> pdb=" O ASP j 81 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS j 91 " --> pdb=" O ASP j 87 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N HIS j 94 " --> pdb=" O ARG j 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 106 through 122 removed outlier: 3.568A pdb=" N VAL j 111 " --> pdb=" O THR j 107 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU j 113 " --> pdb=" O LEU j 109 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE j 117 " --> pdb=" O GLU j 113 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA j 121 " --> pdb=" O ILE j 117 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 167 through 175 removed outlier: 3.628A pdb=" N THR j 173 " --> pdb=" O VAL j 169 " (cutoff:3.500A) Processing helix chain 'j' and resid 184 through 200 removed outlier: 3.620A pdb=" N ILE j 189 " --> pdb=" O LEU j 185 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N HIS j 190 " --> pdb=" O GLU j 186 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE j 191 " --> pdb=" O ASP j 187 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA j 192 " --> pdb=" O ALA j 188 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU j 198 " --> pdb=" O LEU j 194 " (cutoff:3.500A) Processing helix chain 'j' and resid 239 through 249 removed outlier: 3.739A pdb=" N ARG j 246 " --> pdb=" O GLU j 242 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA j 249 " --> pdb=" O ASP j 245 " (cutoff:3.500A) Processing helix chain 'd' and resid 19 through 31 removed outlier: 3.819A pdb=" N GLU d 27 " --> pdb=" O GLU d 23 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N SER d 28 " --> pdb=" O TYR d 24 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ILE d 29 " --> pdb=" O ALA d 25 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N SER d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N HIS d 31 " --> pdb=" O GLU d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 83 through 102 removed outlier: 4.375A pdb=" N LEU d 87 " --> pdb=" O ASP d 83 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE d 88 " --> pdb=" O ALA d 84 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ASN d 89 " --> pdb=" O GLU d 85 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU d 99 " --> pdb=" O ALA d 95 " (cutoff:3.500A) Processing helix chain 'd' and resid 107 through 125 removed outlier: 3.783A pdb=" N LEU d 111 " --> pdb=" O PRO d 107 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP d 117 " --> pdb=" O ARG d 113 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE d 118 " --> pdb=" O ARG d 114 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N TYR d 122 " --> pdb=" O ILE d 118 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N THR d 123 " --> pdb=" O LYS d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 168 through 180 removed outlier: 3.633A pdb=" N THR d 174 " --> pdb=" O SER d 170 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU d 175 " --> pdb=" O ALA d 171 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N MET d 178 " --> pdb=" O THR d 174 " (cutoff:3.500A) Processing helix chain 'd' and resid 185 through 201 removed outlier: 3.715A pdb=" N GLU d 191 " --> pdb=" O ASP d 187 " (cutoff:3.500A) Processing helix chain 'd' and resid 231 through 243 removed outlier: 3.546A pdb=" N ASP d 237 " --> pdb=" O GLN d 233 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU d 239 " --> pdb=" O ILE d 235 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N VAL d 240 " --> pdb=" O LYS d 236 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LYS d 241 " --> pdb=" O ASP d 237 " (cutoff:3.500A) Processing helix chain 'n' and resid 17 through 29 removed outlier: 3.543A pdb=" N ALA n 26 " --> pdb=" O TYR n 22 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N VAL n 27 " --> pdb=" O ALA n 23 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LYS n 28 " --> pdb=" O LEU n 24 " (cutoff:3.500A) Processing helix chain 'n' and resid 78 through 100 removed outlier: 3.911A pdb=" N ARG n 83 " --> pdb=" O ASN n 79 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE n 84 " --> pdb=" O ALA n 80 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N LEU n 85 " --> pdb=" O ASP n 81 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG n 97 " --> pdb=" O ALA n 93 " (cutoff:3.500A) Processing helix chain 'n' and resid 105 through 123 removed outlier: 3.530A pdb=" N GLN n 117 " --> pdb=" O VAL n 113 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TYR n 120 " --> pdb=" O VAL n 116 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THR n 121 " --> pdb=" O GLN n 117 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN n 122 " --> pdb=" O GLN n 118 " (cutoff:3.500A) Processing helix chain 'n' and resid 167 through 178 removed outlier: 3.509A pdb=" N VAL n 171 " --> pdb=" O ASN n 167 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE n 174 " --> pdb=" O THR n 170 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LYS n 177 " --> pdb=" O GLU n 173 " (cutoff:3.500A) Processing helix chain 'n' and resid 188 through 204 removed outlier: 3.796A pdb=" N LEU n 194 " --> pdb=" O GLU n 190 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR n 195 " --> pdb=" O CYS n 191 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU n 201 " --> pdb=" O ARG n 197 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N VAL n 202 " --> pdb=" O SER n 198 " (cutoff:3.500A) Processing helix chain 'n' and resid 225 through 241 removed outlier: 3.859A pdb=" N TYR n 232 " --> pdb=" O GLU n 228 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN n 235 " --> pdb=" O GLN n 231 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU n 239 " --> pdb=" O GLN n 235 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLN n 241 " --> pdb=" O GLU n 237 " (cutoff:3.500A) Processing helix chain 'm' and resid 21 through 29 removed outlier: 3.585A pdb=" N LEU m 28 " --> pdb=" O VAL m 24 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLU m 29 " --> pdb=" O GLU m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 84 through 104 removed outlier: 3.547A pdb=" N MET m 88 " --> pdb=" O ASP m 84 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N HIS m 91 " --> pdb=" O SER m 87 " (cutoff:3.500A) Processing helix chain 'm' and resid 108 through 118 Processing helix chain 'm' and resid 119 through 122 Processing helix chain 'm' and resid 175 through 180 Processing helix chain 'm' and resid 181 through 186 removed outlier: 4.409A pdb=" N ASN m 185 " --> pdb=" O ALA m 181 " (cutoff:3.500A) Processing helix chain 'm' and resid 192 through 207 removed outlier: 3.611A pdb=" N GLU m 197 " --> pdb=" O LEU m 193 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LEU m 198 " --> pdb=" O LYS m 194 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU m 199 " --> pdb=" O GLU m 195 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS m 205 " --> pdb=" O LEU m 201 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLN m 206 " --> pdb=" O LYS m 202 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL m 207 " --> pdb=" O ILE m 203 " (cutoff:3.500A) Processing helix chain 'm' and resid 232 through 248 removed outlier: 3.607A pdb=" N GLU m 245 " --> pdb=" O LYS m 241 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA m 248 " --> pdb=" O LYS m 244 " (cutoff:3.500A) Processing helix chain 'l' and resid 3 through 7 Processing helix chain 'l' and resid 19 through 27 Processing helix chain 'l' and resid 78 through 98 removed outlier: 3.683A pdb=" N ARG l 82 " --> pdb=" O ALA l 78 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL l 83 " --> pdb=" O PRO l 79 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU l 84 " --> pdb=" O ASP l 80 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 121 removed outlier: 3.732A pdb=" N HIS l 110 " --> pdb=" O GLU l 106 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA l 116 " --> pdb=" O LEU l 112 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LYS l 118 " --> pdb=" O ASP l 114 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ASN l 119 " --> pdb=" O LYS l 115 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N THR l 120 " --> pdb=" O ALA l 116 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLN l 121 " --> pdb=" O GLN l 117 " (cutoff:3.500A) Processing helix chain 'l' and resid 165 through 175 removed outlier: 3.512A pdb=" N LEU l 172 " --> pdb=" O ALA l 168 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU l 173 " --> pdb=" O LYS l 169 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) Processing helix chain 'l' and resid 175 through 180 removed outlier: 3.630A pdb=" N PHE l 179 " --> pdb=" O THR l 175 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE l 180 " --> pdb=" O LEU l 176 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 175 through 180' Processing helix chain 'l' and resid 185 through 199 removed outlier: 4.070A pdb=" N GLY l 193 " --> pdb=" O LEU l 189 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA l 196 " --> pdb=" O ALA l 192 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLN l 199 " --> pdb=" O GLU l 195 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 230 Processing helix chain 'k' and resid 21 through 30 Processing helix chain 'k' and resid 81 through 103 removed outlier: 3.569A pdb=" N GLU k 94 " --> pdb=" O ASN k 90 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS k 100 " --> pdb=" O ALA k 96 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 126 removed outlier: 3.534A pdb=" N ASP k 114 " --> pdb=" O PRO k 110 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR k 119 " --> pdb=" O ARG k 115 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL k 120 " --> pdb=" O LEU k 116 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N HIS k 123 " --> pdb=" O TYR k 119 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N THR k 124 " --> pdb=" O VAL k 120 " (cutoff:3.500A) Processing helix chain 'k' and resid 168 through 183 removed outlier: 3.960A pdb=" N ALA k 174 " --> pdb=" O GLN k 170 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU k 175 " --> pdb=" O SER k 171 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LYS k 178 " --> pdb=" O ALA k 174 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL k 180 " --> pdb=" O LEU k 176 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP k 181 " --> pdb=" O GLU k 177 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 203 removed outlier: 4.034A pdb=" N LYS k 194 " --> pdb=" O ARG k 190 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN k 195 " --> pdb=" O GLU k 191 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LYS k 198 " --> pdb=" O LYS k 194 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE k 199 " --> pdb=" O GLN k 195 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE k 200 " --> pdb=" O ALA k 196 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR k 201 " --> pdb=" O ALA k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 233 through 247 removed outlier: 3.683A pdb=" N GLN k 237 " --> pdb=" O GLY k 233 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA k 243 " --> pdb=" O ALA k 239 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLU k 246 " --> pdb=" O PHE k 242 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 83 removed outlier: 3.755A pdb=" N TRP H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 84 through 88 removed outlier: 3.789A pdb=" N ASP H 87 " --> pdb=" O ILE H 84 " (cutoff:3.500A) Processing helix chain 'H' and resid 207 through 211 removed outlier: 3.549A pdb=" N ASP H 210 " --> pdb=" O THR H 207 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL H 211 " --> pdb=" O TYR H 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 207 through 211' Processing helix chain 'H' and resid 216 through 225 removed outlier: 3.872A pdb=" N LEU H 221 " --> pdb=" O GLN H 217 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU H 223 " --> pdb=" O GLU H 219 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL H 224 " --> pdb=" O LYS H 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 225 through 231 removed outlier: 3.519A pdb=" N LEU H 229 " --> pdb=" O VAL H 225 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 268 removed outlier: 3.527A pdb=" N CYS H 259 " --> pdb=" O GLY H 255 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA H 264 " --> pdb=" O ALA H 260 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASN H 265 " --> pdb=" O ARG H 261 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG H 266 " --> pdb=" O ALA H 262 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP H 268 " --> pdb=" O ALA H 264 " (cutoff:3.500A) Processing helix chain 'H' and resid 285 through 301 removed outlier: 3.755A pdb=" N ARG H 289 " --> pdb=" O GLY H 285 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ARG H 292 " --> pdb=" O ALA H 288 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU H 294 " --> pdb=" O MET H 290 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N MET H 297 " --> pdb=" O GLU H 293 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA H 298 " --> pdb=" O LEU H 294 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG H 299 " --> pdb=" O PHE H 295 " (cutoff:3.500A) Processing helix chain 'H' and resid 311 through 314 Processing helix chain 'H' and resid 326 through 341 removed outlier: 3.741A pdb=" N GLN H 330 " --> pdb=" O ASP H 326 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG H 331 " --> pdb=" O ASN H 327 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N THR H 332 " --> pdb=" O GLU H 328 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N MET H 333 " --> pdb=" O VAL H 329 " (cutoff:3.500A) Processing helix chain 'H' and resid 381 through 392 removed outlier: 3.958A pdb=" N ASN H 387 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE H 388 " --> pdb=" O GLY H 384 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N PHE H 389 " --> pdb=" O ARG H 385 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N HIS H 392 " --> pdb=" O ILE H 388 " (cutoff:3.500A) Processing helix chain 'H' and resid 404 through 411 Processing helix chain 'H' and resid 415 through 427 removed outlier: 3.578A pdb=" N LEU H 419 " --> pdb=" O THR H 415 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG H 420 " --> pdb=" O GLY H 416 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER H 421 " --> pdb=" O ALA H 417 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL H 422 " --> pdb=" O GLU H 418 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N CYS H 423 " --> pdb=" O LEU H 419 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLY H 427 " --> pdb=" O CYS H 423 " (cutoff:3.500A) Processing helix chain 'H' and resid 428 through 433 removed outlier: 4.206A pdb=" N ARG H 432 " --> pdb=" O MET H 428 " (cutoff:3.500A) Processing helix chain 'H' and resid 439 through 451 removed outlier: 3.619A pdb=" N ASP H 448 " --> pdb=" O LEU H 444 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 81 removed outlier: 3.592A pdb=" N GLU I 80 " --> pdb=" O VAL I 76 " (cutoff:3.500A) Processing helix chain 'I' and resid 81 through 100 removed outlier: 3.916A pdb=" N GLU I 97 " --> pdb=" O LYS I 93 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N GLU I 98 " --> pdb=" O LYS I 94 " (cutoff:3.500A) Processing helix chain 'I' and resid 187 through 198 removed outlier: 4.739A pdb=" N GLU I 193 " --> pdb=" O SER I 189 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE I 194 " --> pdb=" O GLN I 190 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU I 196 " --> pdb=" O GLN I 192 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER I 197 " --> pdb=" O GLU I 193 " (cutoff:3.500A) Processing helix chain 'I' and resid 198 through 204 removed outlier: 3.622A pdb=" N LEU I 202 " --> pdb=" O VAL I 198 " (cutoff:3.500A) Processing helix chain 'I' and resid 205 through 212 Processing helix chain 'I' and resid 229 through 241 removed outlier: 4.172A pdb=" N ALA I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA I 235 " --> pdb=" O LEU I 231 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N VAL I 236 " --> pdb=" O LEU I 232 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA I 237 " --> pdb=" O ALA I 233 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ASN I 238 " --> pdb=" O LYS I 234 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLN I 239 " --> pdb=" O ALA I 235 " (cutoff:3.500A) Processing helix chain 'I' and resid 250 through 252 No H-bonds generated for 'chain 'I' and resid 250 through 252' Processing helix chain 'I' and resid 258 through 274 removed outlier: 3.785A pdb=" N ARG I 262 " --> pdb=" O GLY I 258 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE I 268 " --> pdb=" O CYS I 264 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASN I 274 " --> pdb=" O VAL I 270 " (cutoff:3.500A) Processing helix chain 'I' and resid 299 through 314 removed outlier: 4.233A pdb=" N GLN I 303 " --> pdb=" O GLU I 299 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG I 304 " --> pdb=" O ARG I 300 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LEU I 309 " --> pdb=" O THR I 305 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 340 removed outlier: 3.601A pdb=" N ARG I 340 " --> pdb=" O PRO I 336 " (cutoff:3.500A) Processing helix chain 'I' and resid 354 through 366 removed outlier: 3.667A pdb=" N LYS I 359 " --> pdb=" O LEU I 355 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LYS I 360 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N HIS I 365 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 384 removed outlier: 3.724A pdb=" N LEU I 380 " --> pdb=" O ASN I 376 " (cutoff:3.500A) Processing helix chain 'I' and resid 388 through 407 removed outlier: 3.517A pdb=" N ILE I 392 " --> pdb=" O SER I 388 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN I 393 " --> pdb=" O GLY I 389 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU I 406 " --> pdb=" O LEU I 402 " (cutoff:3.500A) Processing helix chain 'I' and resid 412 through 424 removed outlier: 4.018A pdb=" N PHE I 416 " --> pdb=" O THR I 412 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU I 421 " --> pdb=" O LYS I 417 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N MET I 424 " --> pdb=" O LYS I 420 " (cutoff:3.500A) Processing helix chain 'J' and resid 25 through 30 removed outlier: 3.505A pdb=" N GLU J 29 " --> pdb=" O GLN J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 32 through 40 Processing helix chain 'J' and resid 41 through 60 Processing helix chain 'J' and resid 60 through 66 removed outlier: 3.938A pdb=" N LEU J 64 " --> pdb=" O ASP J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 158 Processing helix chain 'J' and resid 164 through 170 removed outlier: 3.982A pdb=" N VAL J 168 " --> pdb=" O ILE J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 178 removed outlier: 3.859A pdb=" N GLU J 175 " --> pdb=" O PRO J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 194 through 206 removed outlier: 3.720A pdb=" N ALA J 199 " --> pdb=" O LYS J 195 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA J 203 " --> pdb=" O ALA J 199 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N HIS J 204 " --> pdb=" O ARG J 200 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N HIS J 205 " --> pdb=" O ALA J 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 227 through 237 removed outlier: 4.148A pdb=" N ARG J 231 " --> pdb=" O SER J 227 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N LEU J 233 " --> pdb=" O MET J 229 " (cutoff:3.500A) removed outlier: 5.732A pdb=" N PHE J 234 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N VAL J 235 " --> pdb=" O ARG J 231 " (cutoff:3.500A) Processing helix chain 'J' and resid 264 through 275 removed outlier: 4.090A pdb=" N VAL J 268 " --> pdb=" O GLY J 264 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG J 270 " --> pdb=" O SER J 266 " (cutoff:3.500A) Processing helix chain 'J' and resid 275 through 282 removed outlier: 3.989A pdb=" N LEU J 279 " --> pdb=" O LEU J 275 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ASP J 280 " --> pdb=" O LEU J 276 " (cutoff:3.500A) Processing helix chain 'J' and resid 301 through 306 removed outlier: 3.616A pdb=" N ARG J 306 " --> pdb=" O PRO J 302 " (cutoff:3.500A) Processing helix chain 'J' and resid 320 through 332 removed outlier: 4.052A pdb=" N GLU J 326 " --> pdb=" O ALA J 322 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE J 327 " --> pdb=" O ALA J 323 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG J 329 " --> pdb=" O ALA J 325 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE J 330 " --> pdb=" O GLU J 326 " (cutoff:3.500A) Processing helix chain 'J' and resid 333 through 335 No H-bonds generated for 'chain 'J' and resid 333 through 335' Processing helix chain 'J' and resid 342 through 350 removed outlier: 3.651A pdb=" N VAL J 346 " --> pdb=" O ASN J 342 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA J 347 " --> pdb=" O LEU J 343 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N MET J 350 " --> pdb=" O VAL J 346 " (cutoff:3.500A) Processing helix chain 'J' and resid 354 through 373 removed outlier: 4.059A pdb=" N GLY J 366 " --> pdb=" O CYS J 362 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N MET J 367 " --> pdb=" O THR J 363 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TYR J 368 " --> pdb=" O GLU J 364 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA J 369 " --> pdb=" O ALA J 365 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ARG J 371 " --> pdb=" O MET J 367 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLU J 372 " --> pdb=" O TYR J 368 " (cutoff:3.500A) Processing helix chain 'J' and resid 378 through 395 removed outlier: 3.736A pdb=" N PHE J 382 " --> pdb=" O THR J 378 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN J 391 " --> pdb=" O GLY J 387 " (cutoff:3.500A) Processing helix chain 'K' and resid 49 through 88 removed outlier: 3.501A pdb=" N LYS K 53 " --> pdb=" O PHE K 49 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU K 54 " --> pdb=" O LYS K 50 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU K 55 " --> pdb=" O LEU K 51 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS K 76 " --> pdb=" O GLN K 72 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ARG K 77 " --> pdb=" O ARG K 73 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS K 87 " --> pdb=" O GLN K 83 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG K 88 " --> pdb=" O GLU K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 170 through 174 Processing helix chain 'K' and resid 177 through 188 removed outlier: 4.005A pdb=" N GLU K 183 " --> pdb=" O MET K 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 188 through 194 removed outlier: 3.541A pdb=" N LEU K 192 " --> pdb=" O VAL K 188 " (cutoff:3.500A) Processing helix chain 'K' and resid 196 through 202 Processing helix chain 'K' and resid 220 through 231 removed outlier: 3.545A pdb=" N LYS K 224 " --> pdb=" O THR K 220 " (cutoff:3.500A) Processing helix chain 'K' and resid 240 through 243 Processing helix chain 'K' and resid 248 through 264 removed outlier: 3.547A pdb=" N ARG K 252 " --> pdb=" O GLY K 248 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG K 255 " --> pdb=" O PRO K 251 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL K 257 " --> pdb=" O MET K 253 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N PHE K 258 " --> pdb=" O VAL K 254 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU K 260 " --> pdb=" O ASP K 256 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU K 263 " --> pdb=" O ARG K 259 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ASN K 264 " --> pdb=" O LEU K 260 " (cutoff:3.500A) Processing helix chain 'K' and resid 273 through 277 removed outlier: 3.697A pdb=" N SER K 276 " --> pdb=" O GLU K 273 " (cutoff:3.500A) Processing helix chain 'K' and resid 292 through 306 removed outlier: 4.109A pdb=" N LEU K 296 " --> pdb=" O VAL K 292 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU K 299 " --> pdb=" O ILE K 295 " (cutoff:3.500A) Processing helix chain 'K' and resid 325 through 330 removed outlier: 3.554A pdb=" N ARG K 330 " --> pdb=" O ALA K 327 " (cutoff:3.500A) Processing helix chain 'K' and resid 345 through 357 removed outlier: 4.432A pdb=" N LEU K 351 " --> pdb=" O ARG K 347 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ILE K 352 " --> pdb=" O GLU K 348 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLY K 354 " --> pdb=" O ARG K 350 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N THR K 355 " --> pdb=" O LEU K 351 " (cutoff:3.500A) Processing helix chain 'K' and resid 368 through 375 removed outlier: 3.533A pdb=" N ILE K 373 " --> pdb=" O ASP K 369 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARG K 374 " --> pdb=" O SER K 370 " (cutoff:3.500A) Processing helix chain 'K' and resid 379 through 397 removed outlier: 3.830A pdb=" N ILE K 383 " --> pdb=" O SER K 379 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA K 384 " --> pdb=" O GLY K 380 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA K 394 " --> pdb=" O ALA K 390 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL K 395 " --> pdb=" O GLY K 391 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG K 396 " --> pdb=" O LEU K 392 " (cutoff:3.500A) Processing helix chain 'K' and resid 403 through 410 removed outlier: 3.592A pdb=" N LEU K 407 " --> pdb=" O LEU K 403 " (cutoff:3.500A) Processing helix chain 'K' and resid 410 through 415 removed outlier: 3.865A pdb=" N GLN K 414 " --> pdb=" O ALA K 410 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 99 removed outlier: 3.735A pdb=" N GLN L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLN L 79 " --> pdb=" O LYS L 75 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ASN L 80 " --> pdb=" O GLN L 76 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASP L 89 " --> pdb=" O GLU L 85 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN L 99 " --> pdb=" O ILE L 95 " (cutoff:3.500A) Processing helix chain 'L' and resid 166 through 171 Processing helix chain 'L' and resid 186 through 197 removed outlier: 3.549A pdb=" N ARG L 191 " --> pdb=" O THR L 187 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N GLU L 192 " --> pdb=" O GLU L 188 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU L 193 " --> pdb=" O GLN L 189 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N VAL L 196 " --> pdb=" O GLU L 192 " (cutoff:3.500A) Processing helix chain 'L' and resid 197 through 203 Processing helix chain 'L' and resid 204 through 211 removed outlier: 3.884A pdb=" N GLN L 208 " --> pdb=" O PRO L 204 " (cutoff:3.500A) Processing helix chain 'L' and resid 229 through 237 removed outlier: 3.506A pdb=" N LYS L 233 " --> pdb=" O THR L 229 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL L 235 " --> pdb=" O LEU L 231 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA L 236 " --> pdb=" O ALA L 232 " (cutoff:3.500A) Processing helix chain 'L' and resid 257 through 267 removed outlier: 3.547A pdb=" N ARG L 261 " --> pdb=" O GLY L 257 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE L 263 " --> pdb=" O SER L 259 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG L 264 " --> pdb=" O ALA L 260 " (cutoff:3.500A) Processing helix chain 'L' and resid 268 through 270 No H-bonds generated for 'chain 'L' and resid 268 through 270' Processing helix chain 'L' and resid 298 through 312 removed outlier: 3.688A pdb=" N GLN L 311 " --> pdb=" O GLU L 307 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N MET L 312 " --> pdb=" O LEU L 308 " (cutoff:3.500A) Processing helix chain 'L' and resid 329 through 333 removed outlier: 3.677A pdb=" N THR L 332 " --> pdb=" O ARG L 329 " (cutoff:3.500A) Processing helix chain 'L' and resid 334 through 339 Processing helix chain 'L' and resid 353 through 365 removed outlier: 3.865A pdb=" N LEU L 358 " --> pdb=" O GLU L 354 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU L 359 " --> pdb=" O ALA L 355 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE L 360 " --> pdb=" O GLY L 356 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS L 362 " --> pdb=" O LEU L 358 " (cutoff:3.500A) Processing helix chain 'L' and resid 376 through 383 removed outlier: 3.542A pdb=" N VAL L 380 " --> pdb=" O PHE L 376 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LYS L 381 " --> pdb=" O GLU L 377 " (cutoff:3.500A) Processing helix chain 'L' and resid 387 through 405 removed outlier: 3.849A pdb=" N ARG L 392 " --> pdb=" O GLY L 388 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY L 399 " --> pdb=" O ALA L 395 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE L 400 " --> pdb=" O THR L 396 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE L 401 " --> pdb=" O GLU L 397 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ALA L 402 " --> pdb=" O ALA L 398 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ILE L 403 " --> pdb=" O GLY L 399 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG L 404 " --> pdb=" O PHE L 400 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ASP L 405 " --> pdb=" O PHE L 401 " (cutoff:3.500A) Processing helix chain 'L' and resid 411 through 424 removed outlier: 3.865A pdb=" N MET L 416 " --> pdb=" O PRO L 412 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS L 417 " --> pdb=" O ASP L 413 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU L 424 " --> pdb=" O ARG L 420 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 73 removed outlier: 3.722A pdb=" N LEU M 48 " --> pdb=" O PHE M 44 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLN M 49 " --> pdb=" O ARG M 45 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER M 52 " --> pdb=" O LEU M 48 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N HIS M 53 " --> pdb=" O GLN M 49 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLU M 60 " --> pdb=" O ASN M 56 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LYS M 61 " --> pdb=" O VAL M 57 " (cutoff:3.500A) Processing helix chain 'M' and resid 179 through 183 removed outlier: 3.787A pdb=" N ASP M 182 " --> pdb=" O THR M 179 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N VAL M 183 " --> pdb=" O TYR M 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 179 through 183' Processing helix chain 'M' and resid 186 through 195 removed outlier: 3.921A pdb=" N GLU M 192 " --> pdb=" O LYS M 188 " (cutoff:3.500A) Processing helix chain 'M' and resid 198 through 203 removed outlier: 3.914A pdb=" N LYS M 202 " --> pdb=" O VAL M 198 " (cutoff:3.500A) Processing helix chain 'M' and resid 203 through 211 removed outlier: 3.856A pdb=" N ASP M 209 " --> pdb=" O ASP M 205 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N MET M 210 " --> pdb=" O LYS M 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 236 Processing helix chain 'M' and resid 248 through 252 removed outlier: 3.679A pdb=" N VAL M 252 " --> pdb=" O PRO M 249 " (cutoff:3.500A) Processing helix chain 'M' and resid 257 through 271 removed outlier: 3.604A pdb=" N VAL M 263 " --> pdb=" O GLY M 259 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU M 269 " --> pdb=" O ASP M 265 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LYS M 271 " --> pdb=" O PHE M 267 " (cutoff:3.500A) Processing helix chain 'M' and resid 283 through 286 Processing helix chain 'M' and resid 301 through 312 removed outlier: 3.529A pdb=" N GLU M 307 " --> pdb=" O ARG M 303 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU M 312 " --> pdb=" O LEU M 308 " (cutoff:3.500A) Processing helix chain 'M' and resid 353 through 364 removed outlier: 3.607A pdb=" N GLN M 359 " --> pdb=" O ASP M 355 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N HIS M 364 " --> pdb=" O ILE M 360 " (cutoff:3.500A) Processing helix chain 'M' and resid 375 through 383 removed outlier: 3.679A pdb=" N ARG M 381 " --> pdb=" O GLN M 377 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER M 382 " --> pdb=" O GLU M 378 " (cutoff:3.500A) Processing helix chain 'M' and resid 387 through 406 removed outlier: 3.590A pdb=" N LYS M 392 " --> pdb=" O GLY M 388 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL M 394 " --> pdb=" O GLN M 390 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N THR M 395 " --> pdb=" O LEU M 391 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA M 402 " --> pdb=" O ALA M 398 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU M 403 " --> pdb=" O GLY M 399 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ARG M 404 " --> pdb=" O MET M 400 " (cutoff:3.500A) Processing helix chain 'M' and resid 411 through 421 removed outlier: 4.030A pdb=" N PHE M 415 " --> pdb=" O LYS M 411 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 11 Processing helix chain 'N' and resid 12 through 15 removed outlier: 3.816A pdb=" N GLU N 15 " --> pdb=" O LEU N 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 12 through 15' Processing helix chain 'N' and resid 17 through 31 removed outlier: 3.710A pdb=" N LYS N 21 " --> pdb=" O GLN N 17 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR N 22 " --> pdb=" O ASP N 18 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE N 28 " --> pdb=" O ALA N 24 " (cutoff:3.500A) Processing helix chain 'N' and resid 35 through 40 removed outlier: 3.753A pdb=" N SER N 40 " --> pdb=" O TRP N 36 " (cutoff:3.500A) Processing helix chain 'N' and resid 42 through 49 removed outlier: 4.110A pdb=" N LEU N 49 " --> pdb=" O ASP N 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 57 through 73 removed outlier: 3.941A pdb=" N TYR N 69 " --> pdb=" O ALA N 65 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 84 removed outlier: 3.796A pdb=" N VAL N 79 " --> pdb=" O TYR N 75 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LYS N 80 " --> pdb=" O GLU N 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR N 81 " --> pdb=" O SER N 77 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ALA N 84 " --> pdb=" O LYS N 80 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 89 Processing helix chain 'N' and resid 97 through 118 removed outlier: 3.977A pdb=" N SER N 103 " --> pdb=" O GLU N 99 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLU N 107 " --> pdb=" O SER N 103 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS N 115 " --> pdb=" O GLN N 111 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N THR N 118 " --> pdb=" O SER N 114 " (cutoff:3.500A) Processing helix chain 'N' and resid 130 through 147 removed outlier: 3.599A pdb=" N ILE N 136 " --> pdb=" O LYS N 132 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N MET N 140 " --> pdb=" O ILE N 136 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE N 141 " --> pdb=" O PHE N 137 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA N 147 " --> pdb=" O LYS N 143 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 157 removed outlier: 3.820A pdb=" N ALA N 153 " --> pdb=" O GLU N 149 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ALA N 157 " --> pdb=" O ALA N 153 " (cutoff:3.500A) Processing helix chain 'N' and resid 163 through 173 removed outlier: 3.538A pdb=" N GLU N 167 " --> pdb=" O LEU N 163 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LYS N 171 " --> pdb=" O GLU N 167 " (cutoff:3.500A) Processing helix chain 'N' and resid 179 through 193 removed outlier: 3.615A pdb=" N LYS N 184 " --> pdb=" O SER N 180 " (cutoff:3.500A) Processing helix chain 'N' and resid 199 through 217 removed outlier: 3.998A pdb=" N ASP N 212 " --> pdb=" O ARG N 208 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU N 214 " --> pdb=" O SER N 210 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N MET N 217 " --> pdb=" O PHE N 213 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 233 removed outlier: 3.506A pdb=" N ASN N 226 " --> pdb=" O TYR N 222 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN N 231 " --> pdb=" O LYS N 227 " (cutoff:3.500A) Processing helix chain 'N' and resid 234 through 248 removed outlier: 3.786A pdb=" N ALA N 238 " --> pdb=" O ASP N 234 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N GLN N 240 " --> pdb=" O GLY N 236 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU N 241 " --> pdb=" O LEU N 237 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N PHE N 242 " --> pdb=" O ALA N 238 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU N 247 " --> pdb=" O LYS N 243 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU N 248 " --> pdb=" O LYS N 244 " (cutoff:3.500A) Processing helix chain 'N' and resid 253 through 261 removed outlier: 3.733A pdb=" N ALA N 258 " --> pdb=" O SER N 254 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N PHE N 259 " --> pdb=" O ALA N 255 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU N 261 " --> pdb=" O ILE N 257 " (cutoff:3.500A) Processing helix chain 'N' and resid 266 through 280 removed outlier: 3.605A pdb=" N ILE N 272 " --> pdb=" O GLN N 268 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU N 273 " --> pdb=" O LEU N 269 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ALA N 279 " --> pdb=" O THR N 275 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLN N 280 " --> pdb=" O GLU N 276 " (cutoff:3.500A) Processing helix chain 'N' and resid 283 through 285 No H-bonds generated for 'chain 'N' and resid 283 through 285' Processing helix chain 'N' and resid 286 through 292 removed outlier: 3.771A pdb=" N LEU N 290 " --> pdb=" O LEU N 286 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N SER N 291 " --> pdb=" O LEU N 287 " (cutoff:3.500A) Processing helix chain 'N' and resid 292 through 306 removed outlier: 3.757A pdb=" N CYS N 296 " --> pdb=" O GLY N 292 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP N 297 " --> pdb=" O LEU N 293 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N TYR N 299 " --> pdb=" O THR N 295 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASN N 300 " --> pdb=" O CYS N 296 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N THR N 301 " --> pdb=" O ASP N 297 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N PHE N 302 " --> pdb=" O TYR N 298 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 319 removed outlier: 4.366A pdb=" N LEU N 314 " --> pdb=" O ASP N 310 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER N 317 " --> pdb=" O LEU N 313 " (cutoff:3.500A) Processing helix chain 'N' and resid 325 through 327 No H-bonds generated for 'chain 'N' and resid 325 through 327' Processing helix chain 'N' and resid 328 through 340 removed outlier: 3.737A pdb=" N SER N 333 " --> pdb=" O HIS N 329 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET N 339 " --> pdb=" O ALA N 335 " (cutoff:3.500A) Processing helix chain 'N' and resid 346 through 352 removed outlier: 3.663A pdb=" N LYS N 350 " --> pdb=" O ASN N 346 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ASN N 352 " --> pdb=" O PHE N 348 " (cutoff:3.500A) Processing helix chain 'N' and resid 352 through 358 removed outlier: 4.135A pdb=" N LEU N 356 " --> pdb=" O ASN N 352 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY N 357 " --> pdb=" O LEU N 353 " (cutoff:3.500A) Processing helix chain 'N' and resid 360 through 375 removed outlier: 3.533A pdb=" N THR N 366 " --> pdb=" O TRP N 362 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N LEU N 371 " --> pdb=" O ALA N 367 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N GLY N 372 " --> pdb=" O THR N 368 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N VAL N 373 " --> pdb=" O ALA N 369 " (cutoff:3.500A) Processing helix chain 'N' and resid 381 through 386 removed outlier: 3.620A pdb=" N MET N 386 " --> pdb=" O GLY N 382 " (cutoff:3.500A) Processing helix chain 'N' and resid 387 through 390 Processing helix chain 'N' and resid 397 through 413 removed outlier: 4.181A pdb=" N LYS N 401 " --> pdb=" O SER N 397 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY N 409 " --> pdb=" O LEU N 405 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU N 410 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ILE N 411 " --> pdb=" O GLY N 407 " (cutoff:3.500A) Processing helix chain 'N' and resid 416 through 432 removed outlier: 4.514A pdb=" N ASP N 421 " --> pdb=" O ARG N 417 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N TYR N 422 " --> pdb=" O ASP N 418 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN N 425 " --> pdb=" O ASP N 421 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE N 426 " --> pdb=" O TYR N 422 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLY N 432 " --> pdb=" O VAL N 428 " (cutoff:3.500A) Processing helix chain 'N' and resid 436 through 454 removed outlier: 3.537A pdb=" N LEU N 442 " --> pdb=" O ASP N 438 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU N 448 " --> pdb=" O HIS N 444 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU N 452 " --> pdb=" O LEU N 448 " (cutoff:3.500A) Processing helix chain 'N' and resid 459 through 468 removed outlier: 3.768A pdb=" N TYR N 463 " --> pdb=" O ASN N 459 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU N 468 " --> pdb=" O GLU N 464 " (cutoff:3.500A) Processing helix chain 'N' and resid 469 through 473 removed outlier: 3.703A pdb=" N ASN N 472 " --> pdb=" O VAL N 469 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASP N 473 " --> pdb=" O LEU N 470 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 469 through 473' Processing helix chain 'N' and resid 477 through 489 removed outlier: 3.679A pdb=" N ALA N 481 " --> pdb=" O SER N 477 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU N 483 " --> pdb=" O GLU N 479 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLY N 486 " --> pdb=" O ALA N 482 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU N 487 " --> pdb=" O LEU N 483 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N CYS N 488 " --> pdb=" O GLY N 484 " (cutoff:3.500A) Processing helix chain 'N' and resid 495 through 507 removed outlier: 4.367A pdb=" N HIS N 499 " --> pdb=" O PRO N 495 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLN N 506 " --> pdb=" O PHE N 502 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU N 507 " --> pdb=" O THR N 503 " (cutoff:3.500A) Processing helix chain 'N' and resid 510 through 525 removed outlier: 3.595A pdb=" N VAL N 519 " --> pdb=" O ARG N 515 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA N 522 " --> pdb=" O ALA N 518 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN N 525 " --> pdb=" O LEU N 521 " (cutoff:3.500A) Processing helix chain 'N' and resid 528 through 531 Processing helix chain 'N' and resid 532 through 542 removed outlier: 3.558A pdb=" N LYS N 538 " --> pdb=" O ASP N 534 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER N 542 " --> pdb=" O LYS N 538 " (cutoff:3.500A) Processing helix chain 'N' and resid 546 through 559 removed outlier: 3.605A pdb=" N GLY N 550 " --> pdb=" O LEU N 546 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ALA N 552 " --> pdb=" O ARG N 548 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N PHE N 553 " --> pdb=" O TYR N 549 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE N 555 " --> pdb=" O GLY N 551 " (cutoff:3.500A) Processing helix chain 'N' and resid 564 through 578 removed outlier: 3.859A pdb=" N VAL N 568 " --> pdb=" O ASN N 564 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LYS N 569 " --> pdb=" O ASN N 565 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL N 574 " --> pdb=" O ARG N 570 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA N 575 " --> pdb=" O LEU N 571 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL N 576 " --> pdb=" O LEU N 572 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP N 578 " --> pdb=" O VAL N 574 " (cutoff:3.500A) Processing helix chain 'N' and resid 580 through 590 Processing helix chain 'N' and resid 590 through 595 removed outlier: 3.841A pdb=" N VAL N 594 " --> pdb=" O ALA N 590 " (cutoff:3.500A) Processing helix chain 'N' and resid 601 through 610 removed outlier: 3.926A pdb=" N ILE N 605 " --> pdb=" O THR N 601 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LEU N 608 " --> pdb=" O ARG N 604 " (cutoff:3.500A) Processing helix chain 'N' and resid 614 through 628 removed outlier: 3.603A pdb=" N ARG N 618 " --> pdb=" O ASN N 614 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU N 625 " --> pdb=" O THR N 621 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLY N 626 " --> pdb=" O ALA N 622 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA N 628 " --> pdb=" O ALA N 624 " (cutoff:3.500A) Processing helix chain 'N' and resid 629 through 632 Processing helix chain 'N' and resid 635 through 642 removed outlier: 3.889A pdb=" N ASP N 639 " --> pdb=" O GLN N 635 " (cutoff:3.500A) Processing helix chain 'N' and resid 649 through 664 removed outlier: 3.564A pdb=" N ARG N 653 " --> pdb=" O VAL N 649 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLN N 654 " --> pdb=" O ASP N 650 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ALA N 655 " --> pdb=" O PHE N 651 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N MET N 662 " --> pdb=" O ILE N 658 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ILE N 663 " --> pdb=" O ALA N 659 " (cutoff:3.500A) Processing helix chain 'N' and resid 674 through 688 removed outlier: 3.826A pdb=" N LEU N 683 " --> pdb=" O ASN N 679 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE N 686 " --> pdb=" O PHE N 682 " (cutoff:3.500A) Processing helix chain 'N' and resid 692 through 707 removed outlier: 3.732A pdb=" N LYS N 696 " --> pdb=" O GLU N 692 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N PHE N 697 " --> pdb=" O GLY N 693 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLY N 698 " --> pdb=" O LEU N 694 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA N 699 " --> pdb=" O ALA N 695 " (cutoff:3.500A) Processing helix chain 'N' and resid 708 through 711 Processing helix chain 'N' and resid 726 through 737 removed outlier: 3.697A pdb=" N MET N 735 " --> pdb=" O VAL N 731 " (cutoff:3.500A) Processing helix chain 'N' and resid 744 through 751 removed outlier: 3.752A pdb=" N HIS N 747 " --> pdb=" O PRO N 744 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU N 751 " --> pdb=" O PHE N 748 " (cutoff:3.500A) Processing helix chain 'N' and resid 920 through 925 removed outlier: 3.607A pdb=" N LYS N 924 " --> pdb=" O VAL N 920 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 16 removed outlier: 3.578A pdb=" N ASP O 8 " --> pdb=" O ASN O 4 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR O 9 " --> pdb=" O HIS O 5 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU O 14 " --> pdb=" O ILE O 10 " (cutoff:3.500A) Processing helix chain 'O' and resid 23 through 34 removed outlier: 3.602A pdb=" N GLN O 28 " --> pdb=" O PRO O 24 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU O 30 " --> pdb=" O PHE O 26 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LYS O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) Processing helix chain 'O' and resid 45 through 50 removed outlier: 4.068A pdb=" N PHE O 49 " --> pdb=" O LEU O 45 " (cutoff:3.500A) Processing helix chain 'O' and resid 59 through 70 removed outlier: 3.795A pdb=" N ASN O 64 " --> pdb=" O ARG O 60 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL O 66 " --> pdb=" O TYR O 62 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N SER O 67 " --> pdb=" O ASP O 63 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LYS O 68 " --> pdb=" O ASN O 64 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N TYR O 70 " --> pdb=" O VAL O 66 " (cutoff:3.500A) Processing helix chain 'O' and resid 74 through 78 Processing helix chain 'O' and resid 81 through 85 removed outlier: 3.557A pdb=" N ALA O 84 " --> pdb=" O TYR O 81 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 103 removed outlier: 3.708A pdb=" N LYS O 97 " --> pdb=" O ASP O 93 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR O 98 " --> pdb=" O GLU O 94 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 100 " --> pdb=" O LEU O 96 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASP O 101 " --> pdb=" O LYS O 97 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU O 102 " --> pdb=" O TYR O 98 " (cutoff:3.500A) Processing helix chain 'O' and resid 125 through 137 removed outlier: 3.813A pdb=" N ILE O 129 " --> pdb=" O GLY O 125 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ASP O 130 " --> pdb=" O ILE O 126 " (cutoff:3.500A) Processing helix chain 'O' and resid 143 through 160 removed outlier: 3.545A pdb=" N ARG O 147 " --> pdb=" O LEU O 143 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP O 148 " --> pdb=" O VAL O 144 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU O 149 " --> pdb=" O LYS O 145 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ASP O 152 " --> pdb=" O ASP O 148 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU O 153 " --> pdb=" O LEU O 149 " (cutoff:3.500A) Processing helix chain 'O' and resid 165 through 179 removed outlier: 3.611A pdb=" N THR O 174 " --> pdb=" O SER O 170 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN O 177 " --> pdb=" O SER O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 184 through 200 removed outlier: 3.762A pdb=" N PHE O 188 " --> pdb=" O ASP O 184 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU O 194 " --> pdb=" O TYR O 190 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR O 198 " --> pdb=" O LEU O 194 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU O 200 " --> pdb=" O LEU O 196 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 224 removed outlier: 4.045A pdb=" N ARG O 210 " --> pdb=" O THR O 206 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLN O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP O 216 " --> pdb=" O GLN O 212 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE O 219 " --> pdb=" O TYR O 215 " (cutoff:3.500A) Processing helix chain 'O' and resid 230 through 236 removed outlier: 3.704A pdb=" N LEU O 234 " --> pdb=" O PHE O 230 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N HIS O 235 " --> pdb=" O GLY O 231 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N HIS O 236 " --> pdb=" O GLU O 232 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 230 through 236' Processing helix chain 'O' and resid 248 through 250 No H-bonds generated for 'chain 'O' and resid 248 through 250' Processing helix chain 'O' and resid 251 through 261 removed outlier: 4.119A pdb=" N LEU O 255 " --> pdb=" O LEU O 251 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASN O 256 " --> pdb=" O PHE O 252 " (cutoff:3.500A) Processing helix chain 'O' and resid 262 through 270 removed outlier: 3.764A pdb=" N PHE O 266 " --> pdb=" O ASP O 262 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ILE O 270 " --> pdb=" O PHE O 266 " (cutoff:3.500A) Processing helix chain 'O' and resid 271 through 276 removed outlier: 3.607A pdb=" N LYS O 276 " --> pdb=" O VAL O 272 " (cutoff:3.500A) Processing helix chain 'O' and resid 277 through 301 removed outlier: 4.061A pdb=" N ALA O 281 " --> pdb=" O ILE O 277 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN O 282 " --> pdb=" O PRO O 278 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N SER O 285 " --> pdb=" O ALA O 281 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N PHE O 286 " --> pdb=" O GLN O 282 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N ARG O 288 " --> pdb=" O GLU O 284 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN O 289 " --> pdb=" O SER O 285 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LYS O 290 " --> pdb=" O PHE O 286 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ILE O 291 " --> pdb=" O LEU O 287 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU O 296 " --> pdb=" O CYS O 292 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU O 298 " --> pdb=" O MET O 294 " (cutoff:3.500A) Processing helix chain 'O' and resid 310 through 318 removed outlier: 3.681A pdb=" N ALA O 316 " --> pdb=" O ASP O 312 " (cutoff:3.500A) Processing helix chain 'O' and resid 320 through 334 removed outlier: 3.789A pdb=" N GLU O 325 " --> pdb=" O LYS O 321 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N HIS O 326 " --> pdb=" O ASP O 322 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N MET O 329 " --> pdb=" O GLU O 325 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG O 330 " --> pdb=" O HIS O 326 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA O 331 " --> pdb=" O LEU O 327 " (cutoff:3.500A) Processing helix chain 'O' and resid 362 through 387 removed outlier: 3.846A pdb=" N ASP O 368 " --> pdb=" O THR O 364 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLU O 385 " --> pdb=" O GLY O 381 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA O 386 " --> pdb=" O LYS O 382 " (cutoff:3.500A) Processing helix chain 'P' and resid 15 through 19 removed outlier: 3.741A pdb=" N GLU P 19 " --> pdb=" O ILE P 16 " (cutoff:3.500A) Processing helix chain 'P' and resid 21 through 25 removed outlier: 3.825A pdb=" N ILE P 24 " --> pdb=" O PHE P 21 " (cutoff:3.500A) Processing helix chain 'P' and resid 30 through 35 removed outlier: 3.504A pdb=" N ALA P 35 " --> pdb=" O ASP P 31 " (cutoff:3.500A) Processing helix chain 'P' and resid 39 through 44 removed outlier: 3.824A pdb=" N LYS P 44 " --> pdb=" O LEU P 40 " (cutoff:3.500A) Processing helix chain 'P' and resid 55 through 60 removed outlier: 4.486A pdb=" N LEU P 59 " --> pdb=" O SER P 55 " (cutoff:3.500A) Processing helix chain 'P' and resid 60 through 66 removed outlier: 3.638A pdb=" N ASP P 64 " --> pdb=" O ALA P 60 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU P 66 " --> pdb=" O ILE P 62 " (cutoff:3.500A) Processing helix chain 'P' and resid 71 through 85 removed outlier: 4.223A pdb=" N LEU P 75 " --> pdb=" O LYS P 71 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLN P 78 " --> pdb=" O ASP P 74 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR P 80 " --> pdb=" O ASN P 76 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEU P 81 " --> pdb=" O GLU P 77 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 101 removed outlier: 3.589A pdb=" N TYR P 95 " --> pdb=" O LEU P 91 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N GLN P 98 " --> pdb=" O GLN P 94 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS P 99 " --> pdb=" O TYR P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 103 through 108 removed outlier: 3.813A pdb=" N LYS P 108 " --> pdb=" O LEU P 104 " (cutoff:3.500A) Processing helix chain 'P' and resid 111 through 122 removed outlier: 3.955A pdb=" N ILE P 116 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N SER P 117 " --> pdb=" O ASN P 113 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE P 119 " --> pdb=" O ARG P 115 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLU P 120 " --> pdb=" O ILE P 116 " (cutoff:3.500A) Processing helix chain 'P' and resid 134 through 137 Processing helix chain 'P' and resid 138 through 151 Processing helix chain 'P' and resid 153 through 162 removed outlier: 3.956A pdb=" N ILE P 159 " --> pdb=" O GLU P 155 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU P 160 " --> pdb=" O ALA P 156 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLU P 162 " --> pdb=" O ASP P 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 162 through 167 removed outlier: 4.080A pdb=" N GLU P 166 " --> pdb=" O GLU P 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 191 removed outlier: 3.664A pdb=" N ILE P 177 " --> pdb=" O MET P 173 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN P 178 " --> pdb=" O SER P 174 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLN P 183 " --> pdb=" O PHE P 179 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N MET P 184 " --> pdb=" O ILE P 180 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU P 185 " --> pdb=" O LEU P 181 " (cutoff:3.500A) Processing helix chain 'P' and resid 193 through 207 removed outlier: 3.629A pdb=" N VAL P 198 " --> pdb=" O SER P 194 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU P 199 " --> pdb=" O GLN P 195 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS P 205 " --> pdb=" O ARG P 201 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LYS P 206 " --> pdb=" O LYS P 202 " (cutoff:3.500A) Processing helix chain 'P' and resid 218 through 221 removed outlier: 4.011A pdb=" N TYR P 221 " --> pdb=" O LEU P 218 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 218 through 221' Processing helix chain 'P' and resid 222 through 232 removed outlier: 3.703A pdb=" N ILE P 227 " --> pdb=" O LEU P 223 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N SER P 228 " --> pdb=" O LEU P 224 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU P 229 " --> pdb=" O VAL P 225 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS P 230 " --> pdb=" O LYS P 226 " (cutoff:3.500A) Processing helix chain 'P' and resid 236 through 244 removed outlier: 3.608A pdb=" N TYR P 240 " --> pdb=" O GLU P 236 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE P 244 " --> pdb=" O TYR P 240 " (cutoff:3.500A) Processing helix chain 'P' and resid 259 through 271 removed outlier: 3.931A pdb=" N HIS P 263 " --> pdb=" O PRO P 259 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N VAL P 269 " --> pdb=" O VAL P 265 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU P 270 " --> pdb=" O TYR P 266 " (cutoff:3.500A) Processing helix chain 'P' and resid 284 through 288 removed outlier: 3.763A pdb=" N ASN P 288 " --> pdb=" O GLN P 285 " (cutoff:3.500A) Processing helix chain 'P' and resid 290 through 301 removed outlier: 4.182A pdb=" N GLU P 294 " --> pdb=" O LEU P 290 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL P 300 " --> pdb=" O GLN P 296 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS P 301 " --> pdb=" O GLU P 297 " (cutoff:3.500A) Processing helix chain 'P' and resid 301 through 306 removed outlier: 4.465A pdb=" N THR P 305 " --> pdb=" O LYS P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 316 Processing helix chain 'P' and resid 333 through 338 removed outlier: 3.775A pdb=" N HIS P 337 " --> pdb=" O ALA P 333 " (cutoff:3.500A) Processing helix chain 'P' and resid 340 through 356 removed outlier: 3.615A pdb=" N ASN P 349 " --> pdb=" O VAL P 345 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL P 352 " --> pdb=" O HIS P 348 " (cutoff:3.500A) Processing helix chain 'P' and resid 362 through 369 removed outlier: 3.649A pdb=" N GLU P 367 " --> pdb=" O LEU P 363 " (cutoff:3.500A) Processing helix chain 'P' and resid 372 through 386 removed outlier: 3.835A pdb=" N GLU P 377 " --> pdb=" O GLU P 373 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N TYR P 379 " --> pdb=" O GLN P 375 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE P 380 " --> pdb=" O THR P 376 " (cutoff:3.500A) Processing helix chain 'P' and resid 407 through 441 removed outlier: 4.267A pdb=" N THR P 434 " --> pdb=" O GLY P 430 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ILE P 438 " --> pdb=" O THR P 434 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N MET P 439 " --> pdb=" O LYS P 435 " (cutoff:3.500A) Processing helix chain 'Q' and resid 3 through 18 removed outlier: 3.658A pdb=" N LYS Q 7 " --> pdb=" O LEU Q 3 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU Q 14 " --> pdb=" O GLU Q 10 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL Q 15 " --> pdb=" O ALA Q 11 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ASN Q 16 " --> pdb=" O ARG Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 19 through 29 removed outlier: 4.045A pdb=" N ALA Q 23 " --> pdb=" O GLN Q 19 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLN Q 25 " --> pdb=" O ASN Q 21 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N VAL Q 26 " --> pdb=" O GLU Q 22 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 63 removed outlier: 4.024A pdb=" N GLN Q 63 " --> pdb=" O LEU Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 64 through 69 removed outlier: 3.972A pdb=" N MET Q 68 " --> pdb=" O LEU Q 64 " (cutoff:3.500A) Processing helix chain 'Q' and resid 72 through 75 removed outlier: 3.569A pdb=" N ARG Q 75 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 72 through 75' Processing helix chain 'Q' and resid 76 through 85 removed outlier: 3.616A pdb=" N HIS Q 80 " --> pdb=" O GLU Q 76 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER Q 81 " --> pdb=" O PHE Q 77 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR Q 82 " --> pdb=" O ILE Q 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU Q 83 " --> pdb=" O PRO Q 79 " (cutoff:3.500A) Processing helix chain 'Q' and resid 89 through 91 No H-bonds generated for 'chain 'Q' and resid 89 through 91' Processing helix chain 'Q' and resid 92 through 107 removed outlier: 3.521A pdb=" N LEU Q 100 " --> pdb=" O VAL Q 96 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE Q 101 " --> pdb=" O LEU Q 97 " (cutoff:3.500A) Processing helix chain 'Q' and resid 110 through 128 removed outlier: 3.522A pdb=" N GLN Q 114 " --> pdb=" O SER Q 110 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N CYS Q 118 " --> pdb=" O GLN Q 114 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N PHE Q 124 " --> pdb=" O LYS Q 120 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA Q 125 " --> pdb=" O SER Q 121 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU Q 128 " --> pdb=" O PHE Q 124 " (cutoff:3.500A) Processing helix chain 'Q' and resid 131 through 148 removed outlier: 3.650A pdb=" N LYS Q 140 " --> pdb=" O SER Q 136 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLN Q 147 " --> pdb=" O THR Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 150 through 166 removed outlier: 3.690A pdb=" N LEU Q 157 " --> pdb=" O ASP Q 153 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP Q 160 " --> pdb=" O ALA Q 156 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ARG Q 163 " --> pdb=" O ASN Q 159 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU Q 164 " --> pdb=" O ASP Q 160 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS Q 166 " --> pdb=" O LEU Q 162 " (cutoff:3.500A) Processing helix chain 'Q' and resid 170 through 188 removed outlier: 3.955A pdb=" N VAL Q 175 " --> pdb=" O LYS Q 171 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ASP Q 176 " --> pdb=" O PRO Q 172 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU Q 188 " --> pdb=" O VAL Q 184 " (cutoff:3.500A) Processing helix chain 'Q' and resid 190 through 208 removed outlier: 3.596A pdb=" N SER Q 194 " --> pdb=" O ASN Q 190 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA Q 204 " --> pdb=" O ALA Q 200 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN Q 206 " --> pdb=" O ARG Q 202 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N SER Q 207 " --> pdb=" O THR Q 203 " (cutoff:3.500A) Processing helix chain 'Q' and resid 211 through 226 removed outlier: 3.868A pdb=" N ILE Q 224 " --> pdb=" O LEU Q 220 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU Q 225 " --> pdb=" O MET Q 221 " (cutoff:3.500A) Processing helix chain 'Q' and resid 231 through 250 removed outlier: 4.051A pdb=" N SER Q 237 " --> pdb=" O LYS Q 233 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N TYR Q 238 " --> pdb=" O THR Q 234 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N PHE Q 239 " --> pdb=" O ALA Q 235 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU Q 244 " --> pdb=" O PHE Q 240 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER Q 245 " --> pdb=" O GLU Q 241 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR Q 250 " --> pdb=" O TYR Q 246 " (cutoff:3.500A) Processing helix chain 'Q' and resid 251 through 253 No H-bonds generated for 'chain 'Q' and resid 251 through 253' Processing helix chain 'Q' and resid 254 through 272 removed outlier: 3.984A pdb=" N ALA Q 258 " --> pdb=" O SER Q 254 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL Q 261 " --> pdb=" O LYS Q 257 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU Q 262 " --> pdb=" O ALA Q 258 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS Q 263 " --> pdb=" O CYS Q 259 " (cutoff:3.500A) Processing helix chain 'Q' and resid 274 through 284 removed outlier: 3.906A pdb=" N VAL Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE Q 281 " --> pdb=" O ASP Q 277 " (cutoff:3.500A) Processing helix chain 'Q' and resid 293 through 309 removed outlier: 3.656A pdb=" N MET Q 299 " --> pdb=" O GLY Q 295 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS Q 300 " --> pdb=" O ILE Q 296 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA Q 301 " --> pdb=" O ASP Q 297 " (cutoff:3.500A) Processing helix chain 'Q' and resid 310 through 321 removed outlier: 3.679A pdb=" N PHE Q 314 " --> pdb=" O SER Q 310 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA Q 317 " --> pdb=" O ASP Q 313 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS Q 319 " --> pdb=" O ASN Q 315 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLN Q 320 " --> pdb=" O THR Q 316 " (cutoff:3.500A) Processing helix chain 'Q' and resid 324 through 327 Processing helix chain 'Q' and resid 328 through 351 removed outlier: 3.927A pdb=" N SER Q 333 " --> pdb=" O GLU Q 329 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N HIS Q 334 " --> pdb=" O LEU Q 330 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ASP Q 340 " --> pdb=" O ASN Q 336 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR Q 341 " --> pdb=" O ALA Q 337 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LYS Q 349 " --> pdb=" O SER Q 345 " (cutoff:3.500A) Processing helix chain 'Q' and resid 358 through 367 Processing helix chain 'Q' and resid 369 through 383 Processing helix chain 'Q' and resid 409 through 431 removed outlier: 3.734A pdb=" N LYS Q 421 " --> pdb=" O GLY Q 417 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU Q 428 " --> pdb=" O ASP Q 424 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N SER Q 431 " --> pdb=" O PHE Q 427 " (cutoff:3.500A) Processing helix chain 'R' and resid 24 through 33 removed outlier: 3.552A pdb=" N LEU R 33 " --> pdb=" O LYS R 29 " (cutoff:3.500A) Processing helix chain 'R' and resid 41 through 57 removed outlier: 3.890A pdb=" N GLU R 45 " --> pdb=" O GLU R 41 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS R 55 " --> pdb=" O LEU R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 70 removed outlier: 4.002A pdb=" N LYS R 64 " --> pdb=" O ALA R 60 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LEU R 66 " --> pdb=" O TYR R 62 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N CYS R 67 " --> pdb=" O TYR R 63 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N GLU R 68 " --> pdb=" O LYS R 64 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYR R 70 " --> pdb=" O LEU R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 95 through 124 removed outlier: 3.621A pdb=" N TYR R 99 " --> pdb=" O ASP R 95 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU R 101 " --> pdb=" O GLU R 97 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS R 105 " --> pdb=" O GLU R 101 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU R 112 " --> pdb=" O SER R 108 " (cutoff:3.500A) Processing helix chain 'R' and resid 125 through 144 removed outlier: 3.721A pdb=" N GLU R 129 " --> pdb=" O GLU R 125 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN R 130 " --> pdb=" O GLY R 126 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TRP R 134 " --> pdb=" O GLN R 130 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ALA R 142 " --> pdb=" O GLY R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 147 through 160 removed outlier: 3.536A pdb=" N THR R 153 " --> pdb=" O ASN R 149 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS R 156 " --> pdb=" O LYS R 152 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER R 157 " --> pdb=" O THR R 153 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N SER R 159 " --> pdb=" O GLY R 155 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 182 removed outlier: 3.742A pdb=" N LYS R 167 " --> pdb=" O SER R 163 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ASP R 169 " --> pdb=" O GLY R 165 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL R 170 " --> pdb=" O ALA R 166 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N MET R 171 " --> pdb=" O LYS R 167 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR R 173 " --> pdb=" O ASP R 169 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N PHE R 180 " --> pdb=" O ARG R 176 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N TYR R 181 " --> pdb=" O LEU R 177 " (cutoff:3.500A) Processing helix chain 'R' and resid 185 through 197 Processing helix chain 'R' and resid 204 through 222 removed outlier: 3.580A pdb=" N ARG R 209 " --> pdb=" O GLU R 205 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N TYR R 210 " --> pdb=" O ARG R 206 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA R 220 " --> pdb=" O ILE R 216 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL R 221 " --> pdb=" O HIS R 217 " (cutoff:3.500A) Processing helix chain 'R' and resid 226 through 231 Processing helix chain 'R' and resid 245 through 257 removed outlier: 3.538A pdb=" N VAL R 255 " --> pdb=" O THR R 251 " (cutoff:3.500A) Processing helix chain 'R' and resid 262 through 267 removed outlier: 3.771A pdb=" N LYS R 267 " --> pdb=" O ARG R 263 " (cutoff:3.500A) Processing helix chain 'R' and resid 273 through 277 Processing helix chain 'R' and resid 290 through 299 Processing helix chain 'R' and resid 300 through 305 Processing helix chain 'R' and resid 306 through 315 removed outlier: 3.841A pdb=" N GLU R 310 " --> pdb=" O PRO R 306 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN R 314 " --> pdb=" O GLU R 310 " (cutoff:3.500A) Processing helix chain 'R' and resid 319 through 324 removed outlier: 4.188A pdb=" N ARG R 324 " --> pdb=" O LYS R 320 " (cutoff:3.500A) Processing helix chain 'R' and resid 326 through 343 removed outlier: 3.736A pdb=" N VAL R 330 " --> pdb=" O ALA R 326 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS R 336 " --> pdb=" O GLU R 332 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL R 337 " --> pdb=" O MET R 333 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU R 343 " --> pdb=" O ALA R 339 " (cutoff:3.500A) Processing helix chain 'R' and resid 350 through 358 removed outlier: 3.571A pdb=" N ALA R 354 " --> pdb=" O LEU R 350 " (cutoff:3.500A) Processing helix chain 'R' and resid 363 through 369 Processing helix chain 'R' and resid 370 through 375 Proline residue: R 373 - end of helix No H-bonds generated for 'chain 'R' and resid 370 through 375' Processing helix chain 'R' and resid 395 through 421 removed outlier: 3.714A pdb=" N GLN R 399 " --> pdb=" O ASN R 395 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LEU R 402 " --> pdb=" O ALA R 398 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LEU R 403 " --> pdb=" O GLN R 399 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N LYS R 413 " --> pdb=" O GLY R 409 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL R 421 " --> pdb=" O TYR R 417 " (cutoff:3.500A) Processing helix chain 'S' and resid 19 through 43 removed outlier: 3.689A pdb=" N LYS S 23 " --> pdb=" O HIS S 19 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LYS S 24 " --> pdb=" O HIS S 20 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR S 25 " --> pdb=" O SER S 21 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ALA S 26 " --> pdb=" O GLU S 22 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS S 36 " --> pdb=" O GLN S 32 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N VAL S 37 " --> pdb=" O GLU S 33 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASN S 39 " --> pdb=" O LEU S 35 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU S 40 " --> pdb=" O LYS S 36 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE S 41 " --> pdb=" O VAL S 37 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS S 43 " --> pdb=" O ASN S 39 " (cutoff:3.500A) Processing helix chain 'S' and resid 47 through 67 removed outlier: 3.802A pdb=" N ARG S 51 " --> pdb=" O THR S 47 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER S 56 " --> pdb=" O TYR S 52 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS S 58 " --> pdb=" O TRP S 54 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ASP S 59 " --> pdb=" O ARG S 55 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLN S 66 " --> pdb=" O SER S 62 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLU S 67 " --> pdb=" O LEU S 63 " (cutoff:3.500A) Processing helix chain 'S' and resid 71 through 80 removed outlier: 4.197A pdb=" N CYS S 75 " --> pdb=" O ALA S 71 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N PHE S 76 " --> pdb=" O GLU S 72 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR S 77 " --> pdb=" O THR S 73 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 95 removed outlier: 3.833A pdb=" N LYS S 89 " --> pdb=" O SER S 85 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LYS S 90 " --> pdb=" O SER S 86 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N PHE S 95 " --> pdb=" O ASN S 91 " (cutoff:3.500A) Processing helix chain 'S' and resid 114 through 118 removed outlier: 3.737A pdb=" N PHE S 118 " --> pdb=" O PRO S 115 " (cutoff:3.500A) Processing helix chain 'S' and resid 119 through 125 Processing helix chain 'S' and resid 130 through 150 removed outlier: 3.586A pdb=" N CYS S 136 " --> pdb=" O ALA S 132 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LEU S 140 " --> pdb=" O CYS S 136 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LEU S 141 " --> pdb=" O PHE S 137 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL S 142 " --> pdb=" O MET S 138 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLN S 143 " --> pdb=" O HIS S 139 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU S 144 " --> pdb=" O LEU S 140 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE S 145 " --> pdb=" O LEU S 141 " (cutoff:3.500A) Processing helix chain 'S' and resid 153 through 170 removed outlier: 3.607A pdb=" N ASN S 159 " --> pdb=" O LEU S 155 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL S 162 " --> pdb=" O PHE S 158 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ILE S 164 " --> pdb=" O ARG S 160 " (cutoff:3.500A) Proline residue: S 165 - end of helix Processing helix chain 'S' and resid 182 through 198 removed outlier: 4.024A pdb=" N TYR S 186 " --> pdb=" O LYS S 182 " (cutoff:3.500A) Processing helix chain 'S' and resid 201 through 225 removed outlier: 3.793A pdb=" N ASN S 205 " --> pdb=" O ILE S 201 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN S 207 " --> pdb=" O SER S 203 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE S 208 " --> pdb=" O ASP S 204 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ILE S 209 " --> pdb=" O ASN S 205 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET S 215 " --> pdb=" O ARG S 211 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU S 223 " --> pdb=" O LYS S 219 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LYS S 224 " --> pdb=" O ILE S 220 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 245 removed outlier: 3.624A pdb=" N LYS S 230 " --> pdb=" O ASP S 226 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN S 235 " --> pdb=" O ALA S 231 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG S 239 " --> pdb=" O ASN S 235 " (cutoff:3.500A) Processing helix chain 'S' and resid 246 through 254 removed outlier: 3.912A pdb=" N ALA S 250 " --> pdb=" O GLU S 246 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP S 252 " --> pdb=" O ASP S 248 " (cutoff:3.500A) Processing helix chain 'S' and resid 265 through 280 removed outlier: 3.618A pdb=" N ARG S 271 " --> pdb=" O SER S 267 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N TYR S 275 " --> pdb=" O ARG S 271 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU S 276 " --> pdb=" O TYR S 272 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER S 277 " --> pdb=" O PHE S 273 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LYS S 278 " --> pdb=" O PHE S 274 " (cutoff:3.500A) Processing helix chain 'S' and resid 286 through 300 removed outlier: 3.989A pdb=" N GLU S 291 " --> pdb=" O SER S 287 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE S 294 " --> pdb=" O ASN S 290 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE S 297 " --> pdb=" O ILE S 293 " (cutoff:3.500A) Processing helix chain 'S' and resid 306 through 324 removed outlier: 3.580A pdb=" N GLN S 312 " --> pdb=" O GLY S 308 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N CYS S 319 " --> pdb=" O LYS S 315 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU S 322 " --> pdb=" O CYS S 318 " (cutoff:3.500A) Processing helix chain 'S' and resid 330 through 336 removed outlier: 4.157A pdb=" N HIS S 334 " --> pdb=" O LEU S 330 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER S 336 " --> pdb=" O PHE S 332 " (cutoff:3.500A) Processing helix chain 'S' and resid 342 through 355 removed outlier: 3.692A pdb=" N HIS S 347 " --> pdb=" O LEU S 343 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU S 348 " --> pdb=" O PRO S 344 " (cutoff:3.500A) Processing helix chain 'S' and resid 356 through 367 removed outlier: 3.639A pdb=" N PHE S 360 " --> pdb=" O ASP S 356 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR S 361 " --> pdb=" O LEU S 357 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR S 365 " --> pdb=" O THR S 361 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS S 366 " --> pdb=" O SER S 362 " (cutoff:3.500A) Processing helix chain 'S' and resid 367 through 374 removed outlier: 4.163A pdb=" N LYS S 373 " --> pdb=" O GLN S 369 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASP S 374 " --> pdb=" O LEU S 370 " (cutoff:3.500A) Processing helix chain 'S' and resid 376 through 399 removed outlier: 3.862A pdb=" N ARG S 382 " --> pdb=" O GLN S 378 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG S 384 " --> pdb=" O CYS S 380 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N SER S 385 " --> pdb=" O VAL S 381 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASN S 386 " --> pdb=" O ARG S 382 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ILE S 388 " --> pdb=" O ARG S 384 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N TYR S 399 " --> pdb=" O ILE S 395 " (cutoff:3.500A) Processing helix chain 'S' and resid 404 through 412 removed outlier: 3.948A pdb=" N CYS S 408 " --> pdb=" O LEU S 404 " (cutoff:3.500A) Processing helix chain 'S' and resid 415 through 427 removed outlier: 3.804A pdb=" N VAL S 419 " --> pdb=" O SER S 415 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TYR S 421 " --> pdb=" O GLN S 417 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N SER S 424 " --> pdb=" O GLU S 420 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA S 426 " --> pdb=" O MET S 422 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ILE S 427 " --> pdb=" O VAL S 423 " (cutoff:3.500A) Processing helix chain 'S' and resid 450 through 454 removed outlier: 3.884A pdb=" N ASP S 453 " --> pdb=" O ASN S 450 " (cutoff:3.500A) Processing helix chain 'S' and resid 455 through 478 removed outlier: 3.642A pdb=" N GLN S 459 " --> pdb=" O GLU S 455 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N VAL S 460 " --> pdb=" O ASP S 456 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU S 463 " --> pdb=" O GLN S 459 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE S 465 " --> pdb=" O PHE S 461 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA S 468 " --> pdb=" O ARG S 464 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N SER S 478 " --> pdb=" O GLU S 474 " (cutoff:3.500A) Processing helix chain 'S' and resid 480 through 482 No H-bonds generated for 'chain 'S' and resid 480 through 482' Processing helix chain 'S' and resid 483 through 489 removed outlier: 4.316A pdb=" N THR S 487 " --> pdb=" O GLU S 483 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLN S 488 " --> pdb=" O ASP S 484 " (cutoff:3.500A) Processing helix chain 'T' and resid 10 through 17 removed outlier: 3.651A pdb=" N GLU T 16 " --> pdb=" O SER T 12 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASN T 17 " --> pdb=" O ILE T 13 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 24 removed outlier: 3.506A pdb=" N CYS T 23 " --> pdb=" O ASP T 19 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU T 24 " --> pdb=" O TYR T 20 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 19 through 24' Processing helix chain 'T' and resid 26 through 37 removed outlier: 3.833A pdb=" N GLU T 33 " --> pdb=" O PRO T 29 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS T 36 " --> pdb=" O ILE T 32 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASN T 37 " --> pdb=" O GLU T 33 " (cutoff:3.500A) Processing helix chain 'T' and resid 55 through 72 removed outlier: 3.744A pdb=" N LYS T 59 " --> pdb=" O LEU T 55 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG T 60 " --> pdb=" O MET T 56 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE T 70 " --> pdb=" O ALA T 66 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLN T 71 " --> pdb=" O LEU T 67 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR T 72 " --> pdb=" O ALA T 68 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 90 removed outlier: 3.705A pdb=" N PHE T 78 " --> pdb=" O ASN T 74 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU T 79 " --> pdb=" O PHE T 75 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN T 80 " --> pdb=" O ASP T 76 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN T 84 " --> pdb=" O ASN T 80 " (cutoff:3.500A) Proline residue: T 87 - end of helix removed outlier: 3.964A pdb=" N PHE T 90 " --> pdb=" O LYS T 86 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 116 Processing helix chain 'T' and resid 143 through 155 removed outlier: 3.540A pdb=" N LEU T 148 " --> pdb=" O TYR T 144 " (cutoff:3.500A) Processing helix chain 'T' and resid 157 through 166 removed outlier: 3.846A pdb=" N ASP T 162 " --> pdb=" O GLN T 158 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LEU T 163 " --> pdb=" O LYS T 159 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU T 164 " --> pdb=" O ALA T 160 " (cutoff:3.500A) Processing helix chain 'T' and resid 177 through 193 removed outlier: 4.371A pdb=" N SER T 183 " --> pdb=" O ASP T 179 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE T 185 " --> pdb=" O LEU T 181 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ARG T 186 " --> pdb=" O LYS T 182 " (cutoff:3.500A) Processing helix chain 'T' and resid 202 through 209 removed outlier: 3.519A pdb=" N LYS T 206 " --> pdb=" O LEU T 202 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ALA T 207 " --> pdb=" O SER T 203 " (cutoff:3.500A) Processing helix chain 'T' and resid 213 through 224 removed outlier: 3.985A pdb=" N THR T 217 " --> pdb=" O ASN T 213 " (cutoff:3.500A) Processing helix chain 'T' and resid 254 through 264 removed outlier: 4.474A pdb=" N ASN T 258 " --> pdb=" O ASP T 254 " (cutoff:3.500A) Processing helix chain 'T' and resid 265 through 272 removed outlier: 3.612A pdb=" N GLU T 271 " --> pdb=" O ALA T 267 " (cutoff:3.500A) Processing helix chain 'U' and resid 11 through 26 removed outlier: 4.517A pdb=" N TYR U 22 " --> pdb=" O ALA U 18 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU U 23 " --> pdb=" O LEU U 19 " (cutoff:3.500A) Processing helix chain 'U' and resid 70 through 82 removed outlier: 3.717A pdb=" N LYS U 82 " --> pdb=" O GLU U 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 102 through 108 removed outlier: 3.642A pdb=" N GLU U 108 " --> pdb=" O LEU U 104 " (cutoff:3.500A) Processing helix chain 'U' and resid 167 through 176 Processing helix chain 'U' and resid 189 through 215 removed outlier: 3.525A pdb=" N LYS U 198 " --> pdb=" O LEU U 194 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS U 203 " --> pdb=" O GLY U 199 " (cutoff:3.500A) Processing helix chain 'U' and resid 224 through 234 removed outlier: 3.795A pdb=" N GLN U 230 " --> pdb=" O LEU U 226 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ASP U 231 " --> pdb=" O GLY U 227 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL U 232 " --> pdb=" O LYS U 228 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N PHE U 233 " --> pdb=" O LEU U 229 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN U 234 " --> pdb=" O GLN U 230 " (cutoff:3.500A) Processing helix chain 'U' and resid 260 through 264 removed outlier: 3.579A pdb=" N LYS U 263 " --> pdb=" O ASN U 260 " (cutoff:3.500A) Processing helix chain 'U' and resid 265 through 308 removed outlier: 4.372A pdb=" N ASP U 271 " --> pdb=" O VAL U 267 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLU U 272 " --> pdb=" O LYS U 268 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU U 273 " --> pdb=" O THR U 269 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N MET U 274 " --> pdb=" O ASN U 270 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N VAL U 275 " --> pdb=" O ASP U 271 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ILE U 276 " --> pdb=" O GLU U 272 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N TYR U 277 " --> pdb=" O LEU U 273 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE U 288 " --> pdb=" O SER U 284 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP U 289 " --> pdb=" O ILE U 285 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP U 290 " --> pdb=" O ILE U 286 " (cutoff:3.500A) Processing helix chain 'V' and resid 31 through 44 removed outlier: 3.949A pdb=" N LEU V 35 " --> pdb=" O SER V 31 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LYS V 36 " --> pdb=" O ILE V 32 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N GLY V 44 " --> pdb=" O HIS V 40 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 98 removed outlier: 3.731A pdb=" N ASP V 93 " --> pdb=" O ALA V 89 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N MET V 94 " --> pdb=" O LYS V 90 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLN V 97 " --> pdb=" O ASP V 93 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR V 98 " --> pdb=" O MET V 94 " (cutoff:3.500A) Processing helix chain 'V' and resid 119 through 129 removed outlier: 3.692A pdb=" N SER V 128 " --> pdb=" O ASN V 124 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE V 129 " --> pdb=" O THR V 125 " (cutoff:3.500A) Processing helix chain 'V' and resid 144 through 149 removed outlier: 3.593A pdb=" N VAL V 147 " --> pdb=" O ILE V 144 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N LYS V 148 " --> pdb=" O GLN V 145 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY V 149 " --> pdb=" O SER V 146 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 144 through 149' Processing helix chain 'V' and resid 206 through 213 removed outlier: 4.017A pdb=" N LYS V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N MET V 212 " --> pdb=" O LYS V 208 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N LEU V 213 " --> pdb=" O GLU V 209 " (cutoff:3.500A) Processing helix chain 'V' and resid 214 through 217 removed outlier: 3.801A pdb=" N HIS V 217 " --> pdb=" O MET V 214 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 214 through 217' Processing helix chain 'V' and resid 231 through 267 removed outlier: 4.084A pdb=" N ALA V 239 " --> pdb=" O GLU V 235 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ALA V 240 " --> pdb=" O SER V 236 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS V 242 " --> pdb=" O LEU V 238 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N VAL V 245 " --> pdb=" O THR V 241 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LYS V 246 " --> pdb=" O LYS V 242 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N ALA V 248 " --> pdb=" O MET V 244 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N GLU V 249 " --> pdb=" O VAL V 245 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N TYR V 251 " --> pdb=" O ILE V 247 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU V 265 " --> pdb=" O LEU V 261 " (cutoff:3.500A) Processing helix chain 'V' and resid 277 through 297 removed outlier: 3.541A pdb=" N GLU V 286 " --> pdb=" O GLU V 282 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N THR V 287 " --> pdb=" O THR V 283 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLU V 289 " --> pdb=" O ASP V 285 " (cutoff:3.500A) Processing helix chain 'W' and resid 13 through 18 removed outlier: 3.794A pdb=" N ARG W 17 " --> pdb=" O GLU W 14 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASN W 18 " --> pdb=" O TYR W 15 " (cutoff:3.500A) Processing helix chain 'W' and resid 28 through 44 Processing helix chain 'W' and resid 69 through 75 Processing helix chain 'W' and resid 86 through 98 removed outlier: 3.616A pdb=" N ALA W 90 " --> pdb=" O HIS W 86 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU W 91 " --> pdb=" O MET W 87 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN W 92 " --> pdb=" O ALA W 88 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE W 93 " --> pdb=" O THR W 89 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA W 94 " --> pdb=" O ALA W 90 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU W 96 " --> pdb=" O GLN W 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 99 through 101 No H-bonds generated for 'chain 'W' and resid 99 through 101' Processing helix chain 'W' and resid 122 through 135 removed outlier: 3.739A pdb=" N ILE W 126 " --> pdb=" O ARG W 122 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARG W 127 " --> pdb=" O ASP W 123 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN W 135 " --> pdb=" O THR W 131 " (cutoff:3.500A) Processing helix chain 'W' and resid 154 through 161 removed outlier: 3.602A pdb=" N VAL W 161 " --> pdb=" O PHE W 157 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 188 removed outlier: 3.881A pdb=" N ILE W 185 " --> pdb=" O LEU W 181 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER W 187 " --> pdb=" O GLU W 183 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N SER W 188 " --> pdb=" O ASN W 184 " (cutoff:3.500A) Processing helix chain 'X' and resid 117 through 122 removed outlier: 3.785A pdb=" N TYR X 122 " --> pdb=" O ASP X 118 " (cutoff:3.500A) Processing helix chain 'X' and resid 124 through 131 Processing helix chain 'Y' and resid 63 through 67 removed outlier: 3.908A pdb=" N VAL Y 67 " --> pdb=" O TRP Y 64 " (cutoff:3.500A) Processing helix chain 'Y' and resid 76 through 87 removed outlier: 3.841A pdb=" N LEU Y 81 " --> pdb=" O LEU Y 77 " (cutoff:3.500A) Processing helix chain 'Z' and resid 52 through 56 Processing helix chain 'Z' and resid 62 through 75 Processing helix chain 'Z' and resid 87 through 93 removed outlier: 3.628A pdb=" N LEU Z 92 " --> pdb=" O LEU Z 89 " (cutoff:3.500A) Processing helix chain 'Z' and resid 95 through 104 removed outlier: 3.517A pdb=" N CYS Z 100 " --> pdb=" O TYR Z 96 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N SER Z 101 " --> pdb=" O PRO Z 97 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ILE Z 102 " --> pdb=" O ASP Z 98 " (cutoff:3.500A) Processing helix chain 'Z' and resid 110 through 127 removed outlier: 3.715A pdb=" N ASP Z 117 " --> pdb=" O SER Z 113 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL Z 118 " --> pdb=" O SER Z 114 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE Z 121 " --> pdb=" O ASP Z 117 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU Z 122 " --> pdb=" O VAL Z 118 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA Z 123 " --> pdb=" O LEU Z 119 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR Z 125 " --> pdb=" O ILE Z 121 " (cutoff:3.500A) Processing helix chain 'Z' and resid 133 through 141 removed outlier: 4.012A pdb=" N TYR Z 137 " --> pdb=" O ASP Z 133 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG Z 138 " --> pdb=" O SER Z 134 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER Z 141 " --> pdb=" O TYR Z 137 " (cutoff:3.500A) Processing helix chain 'Z' and resid 153 through 173 removed outlier: 4.422A pdb=" N LEU Z 157 " --> pdb=" O TYR Z 153 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N GLU Z 160 " --> pdb=" O HIS Z 156 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE Z 161 " --> pdb=" O LEU Z 157 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY Z 162 " --> pdb=" O ALA Z 158 " (cutoff:3.500A) Processing helix chain 'Z' and resid 197 through 214 removed outlier: 3.714A pdb=" N LEU Z 201 " --> pdb=" O LYS Z 197 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASP Z 206 " --> pdb=" O ARG Z 202 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N VAL Z 208 " --> pdb=" O CYS Z 204 " (cutoff:3.500A) Proline residue: Z 209 - end of helix removed outlier: 3.625A pdb=" N LYS Z 213 " --> pdb=" O PRO Z 209 " (cutoff:3.500A) Processing helix chain 'Z' and resid 216 through 228 removed outlier: 3.553A pdb=" N ALA Z 220 " --> pdb=" O GLY Z 216 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP Z 222 " --> pdb=" O GLU Z 218 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE Z 227 " --> pdb=" O LEU Z 223 " (cutoff:3.500A) Processing helix chain 'Z' and resid 232 through 237 removed outlier: 3.678A pdb=" N PHE Z 236 " --> pdb=" O LYS Z 232 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N VAL Z 237 " --> pdb=" O LEU Z 233 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 232 through 237' Processing helix chain 'Z' and resid 242 through 252 removed outlier: 3.718A pdb=" N CYS Z 246 " --> pdb=" O PHE Z 242 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N TYR Z 248 " --> pdb=" O ARG Z 244 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N MET Z 249 " --> pdb=" O VAL Z 245 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA Z 251 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N CYS Z 252 " --> pdb=" O TYR Z 248 " (cutoff:3.500A) Processing helix chain 'Z' and resid 262 through 268 removed outlier: 3.514A pdb=" N ALA Z 268 " --> pdb=" O PHE Z 264 " (cutoff:3.500A) Processing helix chain 'Z' and resid 269 through 271 No H-bonds generated for 'chain 'Z' and resid 269 through 271' Processing helix chain 'Z' and resid 278 through 286 removed outlier: 4.149A pdb=" N ALA Z 283 " --> pdb=" O THR Z 279 " (cutoff:3.500A) Processing helix chain 'Z' and resid 291 through 296 Processing helix chain 'Z' and resid 303 through 316 removed outlier: 3.931A pdb=" N ALA Z 311 " --> pdb=" O HIS Z 307 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N TYR Z 312 " --> pdb=" O LYS Z 308 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ALA Z 316 " --> pdb=" O TYR Z 312 " (cutoff:3.500A) Processing helix chain 'Z' and resid 318 through 323 removed outlier: 3.696A pdb=" N GLU Z 322 " --> pdb=" O LYS Z 318 " (cutoff:3.500A) Processing helix chain 'Z' and resid 327 through 333 removed outlier: 3.608A pdb=" N GLY Z 333 " --> pdb=" O ILE Z 329 " (cutoff:3.500A) Processing helix chain 'Z' and resid 344 through 350 Processing helix chain 'Z' and resid 352 through 357 removed outlier: 3.566A pdb=" N ILE Z 357 " --> pdb=" O VAL Z 353 " (cutoff:3.500A) Processing helix chain 'Z' and resid 357 through 365 removed outlier: 3.584A pdb=" N HIS Z 361 " --> pdb=" O ILE Z 357 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU Z 362 " --> pdb=" O TYR Z 358 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER Z 365 " --> pdb=" O HIS Z 361 " (cutoff:3.500A) Processing helix chain 'Z' and resid 377 through 389 removed outlier: 4.391A pdb=" N PHE Z 385 " --> pdb=" O LEU Z 381 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE Z 389 " --> pdb=" O PHE Z 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 404 through 409 removed outlier: 4.432A pdb=" N TYR Z 408 " --> pdb=" O ASP Z 404 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS Z 409 " --> pdb=" O ASN Z 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 404 through 409' Processing helix chain 'Z' and resid 412 through 420 removed outlier: 4.298A pdb=" N THR Z 416 " --> pdb=" O GLY Z 412 " (cutoff:3.500A) Processing helix chain 'Z' and resid 421 through 423 No H-bonds generated for 'chain 'Z' and resid 421 through 423' Processing helix chain 'Z' and resid 432 through 441 removed outlier: 4.106A pdb=" N LEU Z 436 " --> pdb=" O GLY Z 432 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP Z 437 " --> pdb=" O LEU Z 433 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LYS Z 438 " --> pdb=" O GLN Z 434 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR Z 439 " --> pdb=" O GLN Z 435 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU Z 440 " --> pdb=" O LEU Z 436 " (cutoff:3.500A) Processing helix chain 'Z' and resid 444 through 459 removed outlier: 3.718A pdb=" N GLY Z 456 " --> pdb=" O LEU Z 452 " (cutoff:3.500A) Processing helix chain 'Z' and resid 469 through 474 removed outlier: 3.867A pdb=" N LEU Z 473 " --> pdb=" O PRO Z 469 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU Z 474 " --> pdb=" O ALA Z 470 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 469 through 474' Processing helix chain 'Z' and resid 482 through 496 removed outlier: 4.066A pdb=" N ALA Z 488 " --> pdb=" O LYS Z 484 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY Z 494 " --> pdb=" O ILE Z 490 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ALA Z 496 " --> pdb=" O GLY Z 492 " (cutoff:3.500A) Processing helix chain 'Z' and resid 503 through 507 removed outlier: 3.860A pdb=" N LEU Z 506 " --> pdb=" O ASP Z 503 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLY Z 507 " --> pdb=" O GLU Z 504 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 503 through 507' Processing helix chain 'Z' and resid 508 through 514 removed outlier: 3.979A pdb=" N ILE Z 512 " --> pdb=" O LEU Z 508 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ALA Z 514 " --> pdb=" O LEU Z 510 " (cutoff:3.500A) Processing helix chain 'Z' and resid 525 through 532 removed outlier: 4.075A pdb=" N ALA Z 529 " --> pdb=" O MET Z 525 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N HIS Z 532 " --> pdb=" O LEU Z 528 " (cutoff:3.500A) Processing helix chain 'Z' and resid 539 through 553 removed outlier: 3.972A pdb=" N ASN Z 549 " --> pdb=" O SER Z 545 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N PHE Z 550 " --> pdb=" O ILE Z 546 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLU Z 552 " --> pdb=" O ASP Z 548 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ARG Z 553 " --> pdb=" O ASN Z 549 " (cutoff:3.500A) Processing helix chain 'Z' and resid 555 through 559 removed outlier: 4.058A pdb=" N LYS Z 559 " --> pdb=" O ILE Z 556 " (cutoff:3.500A) Processing helix chain 'Z' and resid 562 through 574 removed outlier: 3.735A pdb=" N LEU Z 566 " --> pdb=" O TRP Z 562 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA Z 567 " --> pdb=" O VAL Z 563 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ALA Z 569 " --> pdb=" O PHE Z 565 " (cutoff:3.500A) Processing helix chain 'Z' and resid 577 through 579 No H-bonds generated for 'chain 'Z' and resid 577 through 579' Processing helix chain 'Z' and resid 580 through 589 removed outlier: 4.023A pdb=" N VAL Z 584 " --> pdb=" O GLN Z 580 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR Z 587 " --> pdb=" O ASP Z 583 " (cutoff:3.500A) Processing helix chain 'Z' and resid 594 through 608 removed outlier: 4.097A pdb=" N ALA Z 598 " --> pdb=" O PRO Z 594 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE Z 599 " --> pdb=" O MET Z 595 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL Z 601 " --> pdb=" O SER Z 597 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU Z 602 " --> pdb=" O ALA Z 598 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N SER Z 605 " --> pdb=" O VAL Z 601 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA Z 607 " --> pdb=" O VAL Z 603 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TYR Z 608 " --> pdb=" O GLY Z 604 " (cutoff:3.500A) Processing helix chain 'Z' and resid 613 through 623 removed outlier: 3.720A pdb=" N ARG Z 623 " --> pdb=" O ASP Z 619 " (cutoff:3.500A) Processing helix chain 'Z' and resid 737 through 747 removed outlier: 4.081A pdb=" N LEU Z 741 " --> pdb=" O ALA Z 737 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ILE Z 743 " --> pdb=" O ALA Z 739 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ALA Z 744 " --> pdb=" O VAL Z 740 " (cutoff:3.500A) Processing helix chain 'Z' and resid 750 through 763 removed outlier: 3.618A pdb=" N GLU Z 755 " --> pdb=" O ASP Z 751 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU Z 758 " --> pdb=" O LYS Z 754 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N ARG Z 759 " --> pdb=" O GLU Z 755 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N HIS Z 760 " --> pdb=" O MET Z 756 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N HIS Z 763 " --> pdb=" O ARG Z 759 " (cutoff:3.500A) Processing helix chain 'Z' and resid 764 through 767 removed outlier: 4.031A pdb=" N TYR Z 767 " --> pdb=" O LEU Z 764 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 764 through 767' Processing helix chain 'Z' and resid 769 through 774 removed outlier: 4.069A pdb=" N ARG Z 773 " --> pdb=" O ASN Z 769 " (cutoff:3.500A) Processing helix chain 'Z' and resid 775 through 784 removed outlier: 3.696A pdb=" N ALA Z 779 " --> pdb=" O MET Z 775 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N MET Z 780 " --> pdb=" O VAL Z 776 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLY Z 781 " --> pdb=" O PRO Z 777 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ILE Z 782 " --> pdb=" O LEU Z 778 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N VAL Z 783 " --> pdb=" O ALA Z 779 " (cutoff:3.500A) Processing helix chain 'Z' and resid 789 through 801 removed outlier: 3.615A pdb=" N PHE Z 793 " --> pdb=" O GLN Z 789 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ARG Z 798 " --> pdb=" O ASP Z 794 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE Z 799 " --> pdb=" O THR Z 795 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N HIS Z 801 " --> pdb=" O THR Z 797 " (cutoff:3.500A) Processing helix chain 'Z' and resid 804 through 819 removed outlier: 3.652A pdb=" N SER Z 808 " --> pdb=" O ASP Z 804 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE Z 813 " --> pdb=" O MET Z 809 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLY Z 816 " --> pdb=" O ILE Z 812 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU Z 817 " --> pdb=" O PHE Z 813 " (cutoff:3.500A) Processing helix chain 'Z' and resid 827 through 833 removed outlier: 3.517A pdb=" N ARG Z 832 " --> pdb=" O ALA Z 828 " (cutoff:3.500A) Processing helix chain 'Z' and resid 834 through 838 Processing helix chain 'Z' and resid 843 through 856 removed outlier: 3.561A pdb=" N ARG Z 849 " --> pdb=" O LEU Z 845 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA Z 851 " --> pdb=" O ILE Z 847 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU Z 854 " --> pdb=" O LEU Z 850 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU Z 855 " --> pdb=" O ALA Z 851 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N HIS Z 856 " --> pdb=" O GLN Z 852 " (cutoff:3.500A) Processing helix chain 'Z' and resid 874 through 886 removed outlier: 3.754A pdb=" N LEU Z 882 " --> pdb=" O LEU Z 878 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N THR Z 883 " --> pdb=" O ALA Z 879 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N VAL Z 886 " --> pdb=" O LEU Z 882 " (cutoff:3.500A) Processing helix chain 'Z' and resid 899 through 908 removed outlier: 3.914A pdb=" N TYR Z 902 " --> pdb=" O GLN Z 899 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N MET Z 903 " --> pdb=" O LEU Z 900 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU Z 904 " --> pdb=" O PHE Z 901 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN Z 905 " --> pdb=" O TYR Z 902 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ILE Z 908 " --> pdb=" O ASN Z 905 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '1' and resid 143 through 146 removed outlier: 3.608A pdb=" N ALA 1 144 " --> pdb=" O ALA 1 24 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA 1 24 " --> pdb=" O ALA 1 144 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL 1 195 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '1' and resid 39 through 40 removed outlier: 3.821A pdb=" N ASN 1 47 " --> pdb=" O THR 1 39 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 54 through 55 removed outlier: 4.213A pdb=" N ILE 1 117 " --> pdb=" O CYS 1 63 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL 1 129 " --> pdb=" O LEU 1 141 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR 1 131 " --> pdb=" O HIS 1 139 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N HIS 1 139 " --> pdb=" O THR 1 131 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '2' and resid 153 through 157 removed outlier: 3.717A pdb=" N LEU 2 154 " --> pdb=" O GLY 2 34 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE 2 32 " --> pdb=" O LEU 2 156 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N THR 2 31 " --> pdb=" O ASP 2 46 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP 2 46 " --> pdb=" O THR 2 31 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N VAL 2 202 " --> pdb=" O ASN 2 218 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN 2 218 " --> pdb=" O VAL 2 202 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '2' and resid 63 through 67 removed outlier: 3.566A pdb=" N ILE 2 66 " --> pdb=" O ILE 2 70 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N ILE 2 70 " --> pdb=" O ILE 2 66 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLY 2 131 " --> pdb=" O HIS 2 138 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '2' and resid 241 through 247 removed outlier: 4.310A pdb=" N LYS 2 243 " --> pdb=" O TYR 3 199 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N VAL 3 195 " --> pdb=" O VAL 2 247 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA 3 185 " --> pdb=" O LEU 3 200 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ASP 3 26 " --> pdb=" O ILE 3 11 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N ILE 3 11 " --> pdb=" O ASP 3 26 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL 3 12 " --> pdb=" O SER 3 139 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N SER 3 139 " --> pdb=" O VAL 3 12 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '3' and resid 29 through 31 removed outlier: 7.044A pdb=" N LEU 3 29 " --> pdb=" O VAL 3 36 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '3' and resid 43 through 46 removed outlier: 3.565A pdb=" N PHE 3 44 " --> pdb=" O LEU 3 51 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU 3 51 " --> pdb=" O PHE 3 44 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '4' and resid 130 through 133 removed outlier: 4.452A pdb=" N ILE 4 4 " --> pdb=" O HIS 4 133 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '4' and resid 36 through 39 removed outlier: 3.560A pdb=" N LEU 4 38 " --> pdb=" O THR 4 42 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N THR 4 42 " --> pdb=" O LEU 4 38 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '5' and resid 202 through 205 removed outlier: 6.495A pdb=" N THR 5 77 " --> pdb=" O ASP 5 92 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASP 5 92 " --> pdb=" O THR 5 77 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 5 81 " --> pdb=" O ILE 5 88 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ILE 5 88 " --> pdb=" O PHE 5 81 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ILE 5 87 " --> pdb=" O VAL 5 255 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N VAL 5 91 " --> pdb=" O ASN 5 251 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU 5 252 " --> pdb=" O GLY 5 264 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLY 5 264 " --> pdb=" O LEU 5 252 " (cutoff:3.500A) removed outlier: 7.032A pdb=" N HIS 5 254 " --> pdb=" O TYR 5 262 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N TYR 5 262 " --> pdb=" O HIS 5 254 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N THR 5 256 " --> pdb=" O TRP 5 260 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N TRP 5 260 " --> pdb=" O THR 5 256 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '5' and resid 95 through 97 removed outlier: 5.858A pdb=" N ALA 5 97 " --> pdb=" O VAL 5 101 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N VAL 5 101 " --> pdb=" O ALA 5 97 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '5' and resid 121 through 122 Processing sheet with id=AB5, first strand: chain '6' and resid 155 through 158 removed outlier: 3.606A pdb=" N GLY 6 33 " --> pdb=" O ARG 6 156 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ILE 6 31 " --> pdb=" O GLY 6 158 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '6' and resid 48 through 50 removed outlier: 7.196A pdb=" N ASN 6 48 " --> pdb=" O ASN 6 55 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '6' and resid 62 through 64 removed outlier: 3.666A pdb=" N SER 6 72 " --> pdb=" O ILE 6 129 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '6' and resid 141 through 142 removed outlier: 3.700A pdb=" N VAL 6 141 " --> pdb=" O GLU 6 153 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '7' and resid 39 through 40 removed outlier: 3.589A pdb=" N SER 7 62 " --> pdb=" O THR 7 40 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain '7' and resid 174 through 175 removed outlier: 3.520A pdb=" N SER 7 46 " --> pdb=" O LEU 7 175 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '7' and resid 174 through 175 removed outlier: 3.520A pdb=" N SER 7 46 " --> pdb=" O LEU 7 175 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain '7' and resid 75 through 77 removed outlier: 3.538A pdb=" N TYR 7 170 " --> pdb=" O TYR 7 162 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'b' and resid 143 through 146 removed outlier: 3.557A pdb=" N VAL b 195 " --> pdb=" O LEU b 33 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE b 192 " --> pdb=" O PHE b 207 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU b 205 " --> pdb=" O MET b 194 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'b' and resid 39 through 40 Processing sheet with id=AC6, first strand: chain 'b' and resid 54 through 55 Processing sheet with id=AC7, first strand: chain 'b' and resid 54 through 55 Processing sheet with id=AC8, first strand: chain 'i' and resid 156 through 157 removed outlier: 6.932A pdb=" N THR i 31 " --> pdb=" O ASP i 46 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP i 46 " --> pdb=" O THR i 31 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N VAL i 202 " --> pdb=" O ASN i 218 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASN i 218 " --> pdb=" O VAL i 202 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'i' and resid 49 through 51 removed outlier: 3.501A pdb=" N SER i 49 " --> pdb=" O ASP i 57 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N GLN i 51 " --> pdb=" O VAL i 55 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N VAL i 55 " --> pdb=" O GLN i 51 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'i' and resid 63 through 67 removed outlier: 6.645A pdb=" N LEU i 63 " --> pdb=" O GLY i 74 " (cutoff:3.500A) removed outlier: 7.182A pdb=" N GLY i 74 " --> pdb=" O LEU i 63 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG i 65 " --> pdb=" O CYS i 72 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N CYS i 72 " --> pdb=" O ARG i 65 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER i 67 " --> pdb=" O ILE i 70 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N TYR i 126 " --> pdb=" O ALA i 75 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'i' and resid 63 through 67 removed outlier: 6.645A pdb=" N LEU i 63 " --> pdb=" O GLY i 74 " (cutoff:3.500A) removed outlier: 7.182A pdb=" N GLY i 74 " --> pdb=" O LEU i 63 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG i 65 " --> pdb=" O CYS i 72 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N CYS i 72 " --> pdb=" O ARG i 65 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER i 67 " --> pdb=" O ILE i 70 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA i 130 " --> pdb=" O TRP i 71 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY i 131 " --> pdb=" O HIS i 138 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N HIS i 138 " --> pdb=" O GLY i 131 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'i' and resid 244 through 247 removed outlier: 4.185A pdb=" N VAL h 195 " --> pdb=" O VAL i 247 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ALA h 185 " --> pdb=" O LEU h 200 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASP h 26 " --> pdb=" O ILE h 11 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ILE h 11 " --> pdb=" O ASP h 26 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'h' and resid 29 through 31 removed outlier: 6.695A pdb=" N LEU h 29 " --> pdb=" O VAL h 36 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'h' and resid 43 through 46 removed outlier: 3.520A pdb=" N GLY h 111 " --> pdb=" O PHE h 120 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'g' and resid 130 through 132 Processing sheet with id=AD7, first strand: chain 'g' and resid 36 through 39 removed outlier: 3.621A pdb=" N LEU g 38 " --> pdb=" O THR g 42 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N THR g 42 " --> pdb=" O LEU g 38 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER g 45 " --> pdb=" O LEU g 103 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN g 118 " --> pdb=" O VAL g 126 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL g 126 " --> pdb=" O GLN g 118 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'f' and resid 202 through 205 removed outlier: 6.268A pdb=" N THR f 77 " --> pdb=" O ASP f 92 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL f 91 " --> pdb=" O ASN f 251 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N LEU f 252 " --> pdb=" O GLY f 264 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N GLY f 264 " --> pdb=" O LEU f 252 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N HIS f 254 " --> pdb=" O TYR f 262 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N TYR f 262 " --> pdb=" O HIS f 254 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'f' and resid 96 through 97 Processing sheet with id=AE1, first strand: chain 'f' and resid 116 through 117 removed outlier: 3.666A pdb=" N CYS f 177 " --> pdb=" O LEU f 117 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLY f 173 " --> pdb=" O ALA f 121 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'f' and resid 116 through 117 removed outlier: 3.666A pdb=" N CYS f 177 " --> pdb=" O LEU f 117 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR f 189 " --> pdb=" O LEU f 197 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'e' and resid 158 through 159 removed outlier: 3.693A pdb=" N GLY e 158 " --> pdb=" O ILE e 31 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE e 31 " --> pdb=" O GLY e 158 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'e' and resid 48 through 50 removed outlier: 6.993A pdb=" N ASN e 48 " --> pdb=" O ASN e 55 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'e' and resid 62 through 64 removed outlier: 3.530A pdb=" N VAL e 70 " --> pdb=" O ALA e 131 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER e 72 " --> pdb=" O ILE e 129 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR e 142 " --> pdb=" O ILE e 130 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N VAL e 141 " --> pdb=" O GLU e 153 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER e 143 " --> pdb=" O GLU e 151 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU e 151 " --> pdb=" O SER e 143 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'a' and resid 39 through 40 Processing sheet with id=AE7, first strand: chain 'a' and resid 174 through 175 removed outlier: 3.569A pdb=" N SER a 46 " --> pdb=" O LEU a 175 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'a' and resid 174 through 175 removed outlier: 3.569A pdb=" N SER a 46 " --> pdb=" O LEU a 175 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'a' and resid 75 through 77 Processing sheet with id=AF1, first strand: chain 'A' and resid 169 through 170 removed outlier: 3.613A pdb=" N LYS A 232 " --> pdb=" O THR A 229 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'A' and resid 72 through 74 removed outlier: 3.740A pdb=" N ASN A 84 " --> pdb=" O ILE A 140 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ILE A 140 " --> pdb=" O ASN A 84 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N TYR A 155 " --> pdb=" O PHE A 143 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N SER A 145 " --> pdb=" O SER A 153 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B' and resid 161 through 164 removed outlier: 3.514A pdb=" N ALA B 46 " --> pdb=" O LEU B 35 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VAL B 43 " --> pdb=" O ILE B 214 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'B' and resid 64 through 68 removed outlier: 7.279A pdb=" N VAL B 64 " --> pdb=" O TYR B 75 " (cutoff:3.500A) removed outlier: 8.478A pdb=" N TYR B 75 " --> pdb=" O VAL B 64 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N LEU B 66 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ALA B 73 " --> pdb=" O LEU B 66 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR B 68 " --> pdb=" O ILE B 71 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 162 through 165 removed outlier: 3.873A pdb=" N ILE C 44 " --> pdb=" O ILE C 216 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU C 212 " --> pdb=" O ALA C 48 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR C 215 " --> pdb=" O LYS C 228 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LYS C 228 " --> pdb=" O THR C 215 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 66 through 68 Processing sheet with id=AF7, first strand: chain 'D' and resid 161 through 164 Processing sheet with id=AF8, first strand: chain 'D' and resid 64 through 65 removed outlier: 3.526A pdb=" N ALA D 136 " --> pdb=" O VAL D 72 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'E' and resid 169 through 171 removed outlier: 3.979A pdb=" N GLN E 218 " --> pdb=" O VAL E 50 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'E' and resid 67 through 69 removed outlier: 3.725A pdb=" N CYS E 76 " --> pdb=" O VAL E 68 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALA E 141 " --> pdb=" O SER E 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR E 165 " --> pdb=" O HIS E 157 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'F' and resid 158 through 161 Processing sheet with id=AG3, first strand: chain 'F' and resid 70 through 71 Processing sheet with id=AG4, first strand: chain 'F' and resid 70 through 71 removed outlier: 3.840A pdb=" N LEU F 132 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY F 136 " --> pdb=" O HIS F 143 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'G' and resid 162 through 165 removed outlier: 3.846A pdb=" N ASP G 211 " --> pdb=" O ILE G 54 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LYS G 229 " --> pdb=" O TRP G 218 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'G' and resid 67 through 70 removed outlier: 3.704A pdb=" N HIS G 147 " --> pdb=" O GLY G 140 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'c' and resid 169 through 171 removed outlier: 3.716A pdb=" N SER c 42 " --> pdb=" O THR c 171 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N VAL c 52 " --> pdb=" O VAL c 45 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS c 232 " --> pdb=" O THR c 229 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'c' and resid 72 through 74 removed outlier: 3.646A pdb=" N SER c 145 " --> pdb=" O SER c 153 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LYS c 156 " --> pdb=" O VAL c 164 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL c 164 " --> pdb=" O LYS c 156 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'j' and resid 163 through 164 removed outlier: 3.624A pdb=" N ALA j 46 " --> pdb=" O LEU j 35 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL j 43 " --> pdb=" O ILE j 214 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'j' and resid 64 through 68 removed outlier: 7.670A pdb=" N VAL j 64 " --> pdb=" O TYR j 75 " (cutoff:3.500A) removed outlier: 8.411A pdb=" N TYR j 75 " --> pdb=" O VAL j 64 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N LEU j 66 " --> pdb=" O ALA j 73 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N ALA j 73 " --> pdb=" O LEU j 66 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR j 68 " --> pdb=" O ILE j 71 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'd' and resid 162 through 165 removed outlier: 3.603A pdb=" N ALA d 35 " --> pdb=" O VAL d 165 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE d 44 " --> pdb=" O ILE d 216 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR d 215 " --> pdb=" O LYS d 228 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LYS d 228 " --> pdb=" O THR d 215 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'd' and resid 66 through 68 Processing sheet with id=AH4, first strand: chain 'n' and resid 161 through 164 removed outlier: 3.585A pdb=" N GLU n 211 " --> pdb=" O CYS n 46 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'n' and resid 64 through 66 removed outlier: 3.814A pdb=" N ALA n 136 " --> pdb=" O VAL n 72 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'm' and resid 169 through 172 removed outlier: 3.530A pdb=" N VAL m 46 " --> pdb=" O ILE m 222 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLN m 218 " --> pdb=" O VAL m 50 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'm' and resid 67 through 69 Processing sheet with id=AH8, first strand: chain 'l' and resid 158 through 161 removed outlier: 3.780A pdb=" N LEU l 38 " --> pdb=" O VAL l 45 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL l 45 " --> pdb=" O LEU l 38 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ILE l 213 " --> pdb=" O TYR l 225 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'l' and resid 63 through 65 removed outlier: 3.634A pdb=" N THR l 154 " --> pdb=" O GLU l 146 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'k' and resid 162 through 164 removed outlier: 3.501A pdb=" N GLU k 213 " --> pdb=" O LYS k 52 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP k 211 " --> pdb=" O ILE k 54 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS k 229 " --> pdb=" O TRP k 218 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'k' and resid 67 through 70 removed outlier: 3.522A pdb=" N GLY k 139 " --> pdb=" O GLY k 75 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'H' and resid 154 through 157 removed outlier: 6.607A pdb=" N VAL H 146 " --> pdb=" O THR H 103 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N ARG H 173 " --> pdb=" O PRO H 186 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N GLY H 175 " --> pdb=" O GLU H 184 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'H' and resid 200 through 201 removed outlier: 4.809A pdb=" N PHE H 271 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE H 306 " --> pdb=" O LYS H 350 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N PHE H 353 " --> pdb=" O ILE H 246 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N GLY H 245 " --> pdb=" O ARG H 373 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N VAL H 375 " --> pdb=" O GLY H 245 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N LEU H 247 " --> pdb=" O VAL H 375 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'I' and resid 130 through 131 removed outlier: 7.150A pdb=" N HIS I 117 " --> pdb=" O ILE I 112 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N ILE I 112 " --> pdb=" O HIS I 117 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N ILE I 119 " --> pdb=" O GLU I 110 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLY I 107 " --> pdb=" O VAL I 147 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLY I 158 " --> pdb=" O LEU I 148 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'I' and resid 245 through 248 removed outlier: 3.570A pdb=" N ASP I 282 " --> pdb=" O ILE I 247 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N VAL I 279 " --> pdb=" O ILE I 325 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N ALA I 327 " --> pdb=" O VAL I 279 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N ILE I 281 " --> pdb=" O ALA I 327 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE I 348 " --> pdb=" O ILE I 220 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'J' and resid 93 through 97 removed outlier: 7.226A pdb=" N LYS J 83 " --> pdb=" O ILE J 78 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ILE J 78 " --> pdb=" O LYS J 83 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N LEU J 85 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLY J 73 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLN J 111 " --> pdb=" O VAL J 75 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N ARG J 112 " --> pdb=" O VAL J 125 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL J 125 " --> pdb=" O ARG J 112 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N CYS J 114 " --> pdb=" O HIS J 123 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'J' and resid 140 through 141 Processing sheet with id=AI9, first strand: chain 'J' and resid 245 through 246 removed outlier: 6.635A pdb=" N ILE J 245 " --> pdb=" O ILE J 291 " (cutoff:3.500A) removed outlier: 8.465A pdb=" N ALA J 293 " --> pdb=" O ILE J 245 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL J 185 " --> pdb=" O MET J 292 " (cutoff:3.500A) removed outlier: 8.130A pdb=" N THR J 294 " --> pdb=" O VAL J 185 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N LEU J 187 " --> pdb=" O THR J 294 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N GLY J 184 " --> pdb=" O ILE J 310 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARG J 312 " --> pdb=" O GLY J 184 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ILE J 186 " --> pdb=" O ARG J 312 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'K' and resid 117 through 121 removed outlier: 8.543A pdb=" N THR K 107 " --> pdb=" O PRO K 102 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N ILE K 109 " --> pdb=" O LEU K 100 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ASP K 148 " --> pdb=" O ALA K 138 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'K' and resid 208 through 209 removed outlier: 6.932A pdb=" N SER K 267 " --> pdb=" O LYS K 313 " (cutoff:3.500A) removed outlier: 8.101A pdb=" N ILE K 315 " --> pdb=" O SER K 267 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N ILE K 269 " --> pdb=" O ILE K 315 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N ALA K 233 " --> pdb=" O ILE K 268 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N PHE K 270 " --> pdb=" O ALA K 233 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N ILE K 235 " --> pdb=" O PHE K 270 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ASP K 272 " --> pdb=" O ILE K 235 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N VAL K 237 " --> pdb=" O ASP K 272 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'L' and resid 126 through 129 removed outlier: 3.504A pdb=" N TYR L 127 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'L' and resid 126 through 129 removed outlier: 3.504A pdb=" N TYR L 127 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N THR M 126 " --> pdb=" O ILE L 105 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLN M 125 " --> pdb=" O THR M 121 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL M 118 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASP M 144 " --> pdb=" O VAL M 82 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'L' and resid 242 through 244 removed outlier: 7.206A pdb=" N ASN L 242 " --> pdb=" O ILE L 277 " (cutoff:3.500A) removed outlier: 8.186A pdb=" N PHE L 279 " --> pdb=" O ASN L 242 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N ILE L 244 " --> pdb=" O PHE L 279 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N CYS L 276 " --> pdb=" O LYS L 322 " (cutoff:3.500A) removed outlier: 8.737A pdb=" N ILE L 324 " --> pdb=" O CYS L 276 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ILE L 278 " --> pdb=" O ILE L 324 " (cutoff:3.500A) removed outlier: 8.250A pdb=" N ALA L 326 " --> pdb=" O ILE L 278 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N MET L 280 " --> pdb=" O ALA L 326 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLY L 217 " --> pdb=" O ARG L 345 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N VAL L 347 " --> pdb=" O GLY L 217 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N LEU L 219 " --> pdb=" O VAL L 347 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'M' and resid 171 through 173 removed outlier: 4.302A pdb=" N GLU M 171 " --> pdb=" O LYS M 245 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS M 245 " --> pdb=" O GLU M 171 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ASP M 173 " --> pdb=" O PHE M 243 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N PHE M 243 " --> pdb=" O ASP M 173 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ6 Processing sheet with id=AJ7, first strand: chain 'M' and resid 278 through 281 removed outlier: 6.224A pdb=" N ILE M 278 " --> pdb=" O LEU M 324 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N ALA M 326 " --> pdb=" O ILE M 278 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N ILE M 280 " --> pdb=" O ALA M 326 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA M 218 " --> pdb=" O VAL M 323 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA M 325 " --> pdb=" O ALA M 218 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N LEU M 219 " --> pdb=" O ILE M 347 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'N' and resid 713 through 715 Processing sheet with id=AJ9, first strand: chain 'N' and resid 760 through 761 removed outlier: 3.782A pdb=" N ILE N 761 " --> pdb=" O VAL N 903 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ9 Processing sheet with id=AK1, first strand: chain 'N' and resid 866 through 868 Processing sheet with id=AK2, first strand: chain 'O' and resid 308 through 309 Processing sheet with id=AK3, first strand: chain 'P' and resid 359 through 361 Processing sheet with id=AK4, first strand: chain 'Q' and resid 389 through 390 removed outlier: 4.181A pdb=" N VAL Q 389 " --> pdb=" O TYR Q 398 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'R' and resid 348 through 349 Processing sheet with id=AK6, first strand: chain 'S' and resid 401 through 403 removed outlier: 3.732A pdb=" N ILE S 402 " --> pdb=" O ILE S 443 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'T' and resid 199 through 201 Processing sheet with id=AK8, first strand: chain 'U' and resid 153 through 157 removed outlier: 4.243A pdb=" N ALA U 136 " --> pdb=" O LEU U 157 " (cutoff:3.500A) removed outlier: 9.684A pdb=" N LEU U 119 " --> pdb=" O LYS U 88 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N ILE U 90 " --> pdb=" O LEU U 119 " (cutoff:3.500A) removed outlier: 7.552A pdb=" N LEU U 121 " --> pdb=" O ILE U 90 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N TRP U 92 " --> pdb=" O LEU U 121 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N LEU U 89 " --> pdb=" O GLY U 39 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N GLY U 39 " --> pdb=" O LEU U 89 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY U 91 " --> pdb=" O ILE U 37 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N ASP U 40 " --> pdb=" O VAL U 48 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N VAL U 48 " --> pdb=" O ASP U 40 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'U' and resid 56 through 58 removed outlier: 4.076A pdb=" N GLU U 57 " --> pdb=" O PHE U 67 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N PHE U 67 " --> pdb=" O GLU U 57 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK9 Processing sheet with id=AL1, first strand: chain 'V' and resid 57 through 58 removed outlier: 4.031A pdb=" N VAL V 63 " --> pdb=" O THR V 26 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N VAL V 27 " --> pdb=" O ASP V 202 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N HIS V 204 " --> pdb=" O VAL V 27 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N ILE V 29 " --> pdb=" O HIS V 204 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'V' and resid 50 through 53 removed outlier: 4.394A pdb=" N GLY V 106 " --> pdb=" O MET V 53 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'W' and resid 60 through 66 removed outlier: 5.084A pdb=" N VAL W 61 " --> pdb=" O SER W 53 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N SER W 53 " --> pdb=" O VAL W 61 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N PHE W 65 " --> pdb=" O VAL W 49 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N VAL W 49 " --> pdb=" O PHE W 65 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL W 7 " --> pdb=" O ARG W 109 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLN W 108 " --> pdb=" O ALA W 138 " (cutoff:3.500A) removed outlier: 8.087A pdb=" N ASP W 140 " --> pdb=" O GLN W 108 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE W 110 " --> pdb=" O ASP W 140 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE W 142 " --> pdb=" O ILE W 110 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ALA W 112 " --> pdb=" O ILE W 142 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N VAL W 139 " --> pdb=" O HIS W 170 " (cutoff:3.500A) removed outlier: 7.260A pdb=" N LEU W 172 " --> pdb=" O VAL W 139 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ILE W 141 " --> pdb=" O LEU W 172 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'X' and resid 13 through 14 Processing sheet with id=AL5, first strand: chain 'Z' and resid 913 through 916 4195 hydrogen bonds defined for protein. 11994 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: 45.64 Time building geometry restraints manager: 31.89 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 35176 1.35 - 1.47: 23745 1.47 - 1.59: 48556 1.59 - 1.71: 0 1.71 - 1.83: 651 Bond restraints: 108128 Sorted by residual: bond pdb=" C GLU L 274 " pdb=" N PRO L 275 " ideal model delta sigma weight residual 1.334 1.574 -0.240 2.34e-02 1.83e+03 1.06e+02 bond pdb=" C ALA K 265 " pdb=" N PRO K 266 " ideal model delta sigma weight residual 1.334 1.552 -0.218 2.34e-02 1.83e+03 8.69e+01 bond pdb=" C PHE N 743 " pdb=" N PRO N 744 " ideal model delta sigma weight residual 1.340 1.462 -0.121 2.76e-02 1.31e+03 1.93e+01 bond pdb=" C THR O 55 " pdb=" N PRO O 56 " ideal model delta sigma weight residual 1.334 1.435 -0.101 2.34e-02 1.83e+03 1.87e+01 bond pdb=" CA PHE H 457 " pdb=" CB PHE H 457 " ideal model delta sigma weight residual 1.518 1.542 -0.024 2.08e-02 2.31e+03 1.34e+00 ... (remaining 108123 not shown) Histogram of bond angle deviations from ideal: 100.26 - 107.01: 2305 107.01 - 113.76: 60669 113.76 - 120.51: 44080 120.51 - 127.26: 38222 127.26 - 134.01: 809 Bond angle restraints: 146085 Sorted by residual: angle pdb=" C ASP T 244 " pdb=" CA ASP T 244 " pdb=" CB ASP T 244 " ideal model delta sigma weight residual 116.54 109.34 7.20 1.15e+00 7.56e-01 3.92e+01 angle pdb=" C GLU S 153 " pdb=" CA GLU S 153 " pdb=" CB GLU S 153 " ideal model delta sigma weight residual 117.23 109.99 7.24 1.36e+00 5.41e-01 2.84e+01 angle pdb=" C LYS Z 318 " pdb=" CA LYS Z 318 " pdb=" CB LYS Z 318 " ideal model delta sigma weight residual 117.23 110.05 7.18 1.36e+00 5.41e-01 2.79e+01 angle pdb=" C ASP 6 51 " pdb=" CA ASP 6 51 " pdb=" CB ASP 6 51 " ideal model delta sigma weight residual 116.54 110.48 6.06 1.15e+00 7.56e-01 2.78e+01 angle pdb=" CA ASP T 244 " pdb=" C ASP T 244 " pdb=" N TYR T 245 " ideal model delta sigma weight residual 119.52 115.97 3.55 7.90e-01 1.60e+00 2.01e+01 ... (remaining 146080 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.06: 64648 16.06 - 32.13: 694 32.13 - 48.19: 346 48.19 - 64.25: 58 64.25 - 80.32: 12 Dihedral angle restraints: 65758 sinusoidal: 26495 harmonic: 39263 Sorted by residual: dihedral pdb=" CA ASP S 84 " pdb=" C ASP S 84 " pdb=" N SER S 85 " pdb=" CA SER S 85 " ideal model delta harmonic sigma weight residual -180.00 -154.56 -25.44 0 5.00e+00 4.00e-02 2.59e+01 dihedral pdb=" CA PRO f 114 " pdb=" C PRO f 114 " pdb=" N PHE f 115 " pdb=" CA PHE f 115 " ideal model delta harmonic sigma weight residual 180.00 155.26 24.74 0 5.00e+00 4.00e-02 2.45e+01 dihedral pdb=" CA GLU K 163 " pdb=" C GLU K 163 " pdb=" N ASN K 164 " pdb=" CA ASN K 164 " ideal model delta harmonic sigma weight residual 180.00 155.41 24.59 0 5.00e+00 4.00e-02 2.42e+01 ... (remaining 65755 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 11027 0.032 - 0.064: 4058 0.064 - 0.096: 817 0.096 - 0.128: 687 0.128 - 0.160: 17 Chirality restraints: 16606 Sorted by residual: chirality pdb=" CB ILE V 165 " pdb=" CA ILE V 165 " pdb=" CG1 ILE V 165 " pdb=" CG2 ILE V 165 " both_signs ideal model delta sigma weight residual False 2.64 2.81 -0.16 2.00e-01 2.50e+01 6.42e-01 chirality pdb=" CA VAL h 105 " pdb=" N VAL h 105 " pdb=" C VAL h 105 " pdb=" CB VAL h 105 " both_signs ideal model delta sigma weight residual False 2.44 2.60 -0.16 2.00e-01 2.50e+01 6.13e-01 chirality pdb=" CA ILE I 253 " pdb=" N ILE I 253 " pdb=" C ILE I 253 " pdb=" CB ILE I 253 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.52e-01 ... (remaining 16603 not shown) Planarity restraints: 18812 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN f 113 " 0.049 5.00e-02 4.00e+02 7.43e-02 8.84e+00 pdb=" N PRO f 114 " -0.129 5.00e-02 4.00e+02 pdb=" CA PRO f 114 " 0.038 5.00e-02 4.00e+02 pdb=" CD PRO f 114 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY h 106 " -0.048 5.00e-02 4.00e+02 7.28e-02 8.49e+00 pdb=" N PRO h 107 " 0.126 5.00e-02 4.00e+02 pdb=" CA PRO h 107 " -0.039 5.00e-02 4.00e+02 pdb=" CD PRO h 107 " -0.040 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY L 124 " 0.047 5.00e-02 4.00e+02 7.12e-02 8.12e+00 pdb=" N PRO L 125 " -0.123 5.00e-02 4.00e+02 pdb=" CA PRO L 125 " 0.036 5.00e-02 4.00e+02 pdb=" CD PRO L 125 " 0.040 5.00e-02 4.00e+02 ... (remaining 18809 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 8318 2.74 - 3.28: 102523 3.28 - 3.82: 164954 3.82 - 4.36: 202406 4.36 - 4.90: 348648 Nonbonded interactions: 826849 Sorted by model distance: nonbonded pdb=" OG SER j 65 " pdb=" OH TYR j 82 " model vdw 2.202 2.440 nonbonded pdb=" OG SER L 172 " pdb=" OE2 GLU L 174 " model vdw 2.205 2.440 nonbonded pdb=" OG SER T 172 " pdb=" OE1 GLU T 173 " model vdw 2.216 2.440 nonbonded pdb=" OG1 THR a 42 " pdb=" OD2 ASP a 221 " model vdw 2.221 2.440 nonbonded pdb=" OH TYR 4 130 " pdb=" OD1 ASP 4 145 " model vdw 2.222 2.440 ... (remaining 826844 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '1' selection = chain 'b' } ncs_group { reference = chain '2' selection = chain 'i' } ncs_group { reference = chain '3' selection = chain 'h' } ncs_group { reference = chain '4' selection = chain 'g' } ncs_group { reference = chain '5' selection = chain 'f' } ncs_group { reference = chain '6' selection = chain 'e' } ncs_group { reference = chain '7' selection = chain 'a' } ncs_group { reference = chain 'A' selection = chain 'c' } ncs_group { reference = chain 'B' selection = chain 'j' } ncs_group { reference = chain 'C' selection = chain 'd' } ncs_group { reference = chain 'D' selection = chain 'n' } ncs_group { reference = chain 'E' selection = chain 'm' } ncs_group { reference = chain 'F' selection = chain 'l' } ncs_group { reference = chain 'G' selection = (chain 'k' and resid 5 through 247) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.870 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 13.460 Check model and map are aligned: 1.180 Set scattering table: 0.750 Process input model: 213.600 Find NCS groups from input model: 6.390 Set up NCS constraints: 0.530 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.010 Total: 240.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6749 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.240 108128 Z= 0.110 Angle : 0.404 8.455 146085 Z= 0.236 Chirality : 0.039 0.160 16606 Planarity : 0.003 0.074 18812 Dihedral : 7.165 80.316 40499 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 6.58 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.52 % Favored : 94.39 % Rotamer: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.50 (0.06), residues: 13400 helix: -3.67 (0.04), residues: 5280 sheet: -1.04 (0.10), residues: 1928 loop : -1.29 (0.07), residues: 6192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP N 742 HIS 0.003 0.000 HIS Q 226 PHE 0.016 0.001 PHE Z 901 TYR 0.011 0.001 TYR S 119 ARG 0.003 0.000 ARG N 585 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5317 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5317 time to evaluate : 9.278 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 29 ASP cc_start: 0.7218 (m-30) cc_final: 0.6734 (t0) REVERT: 1 76 ASP cc_start: 0.7588 (m-30) cc_final: 0.7286 (m-30) REVERT: 1 206 ILE cc_start: 0.9062 (tt) cc_final: 0.8564 (mp) REVERT: 2 98 TYR cc_start: 0.8938 (t80) cc_final: 0.8358 (t80) REVERT: 2 114 GLN cc_start: 0.8007 (mt0) cc_final: 0.7799 (mt0) REVERT: 2 153 TYR cc_start: 0.7985 (p90) cc_final: 0.7018 (p90) REVERT: 2 177 LYS cc_start: 0.8357 (tttt) cc_final: 0.7018 (tttt) REVERT: 3 15 MET cc_start: 0.8046 (mtt) cc_final: 0.7822 (mtm) REVERT: 3 86 THR cc_start: 0.8990 (m) cc_final: 0.8725 (m) REVERT: 3 145 GLN cc_start: 0.8631 (mp10) cc_final: 0.8427 (mp10) REVERT: 3 149 MET cc_start: 0.8406 (mmm) cc_final: 0.7355 (mmm) REVERT: 3 150 CYS cc_start: 0.8157 (m) cc_final: 0.7879 (m) REVERT: 3 178 ASP cc_start: 0.7171 (t0) cc_final: 0.6237 (t0) REVERT: 4 82 SER cc_start: 0.8881 (m) cc_final: 0.8492 (t) REVERT: 4 117 TYR cc_start: 0.6704 (m-80) cc_final: 0.6142 (m-10) REVERT: 4 138 PHE cc_start: 0.7808 (m-80) cc_final: 0.7448 (m-80) REVERT: 4 151 ASP cc_start: 0.6929 (p0) cc_final: 0.6593 (t0) REVERT: 5 163 TYR cc_start: 0.7969 (t80) cc_final: 0.7646 (t80) REVERT: 5 191 ASP cc_start: 0.7718 (p0) cc_final: 0.7054 (p0) REVERT: 6 22 ASN cc_start: 0.8496 (t0) cc_final: 0.7748 (p0) REVERT: 6 49 ILE cc_start: 0.7884 (pp) cc_final: 0.7681 (pp) REVERT: 6 134 ASP cc_start: 0.7573 (p0) cc_final: 0.7207 (p0) REVERT: 6 177 ASN cc_start: 0.8429 (m-40) cc_final: 0.7984 (m-40) REVERT: 6 181 PRO cc_start: 0.7251 (Cg_exo) cc_final: 0.7020 (Cg_endo) REVERT: 7 103 LEU cc_start: 0.8597 (tp) cc_final: 0.8350 (tt) REVERT: 7 144 TRP cc_start: 0.7733 (m100) cc_final: 0.7527 (m100) REVERT: 7 145 ASN cc_start: 0.7272 (p0) cc_final: 0.6953 (p0) REVERT: 7 174 THR cc_start: 0.8879 (m) cc_final: 0.8491 (p) REVERT: 7 247 VAL cc_start: 0.7590 (t) cc_final: 0.7378 (m) REVERT: b 22 ILE cc_start: 0.9358 (pt) cc_final: 0.8717 (pt) REVERT: b 23 MET cc_start: 0.7754 (ptm) cc_final: 0.6559 (ptp) REVERT: b 62 CYS cc_start: 0.7436 (p) cc_final: 0.6929 (p) REVERT: b 111 ASN cc_start: 0.8271 (m-40) cc_final: 0.7863 (m110) REVERT: b 176 HIS cc_start: 0.7496 (m90) cc_final: 0.6890 (m-70) REVERT: i 32 ILE cc_start: 0.8937 (pt) cc_final: 0.8252 (mp) REVERT: i 71 TRP cc_start: 0.8064 (m100) cc_final: 0.7594 (m100) REVERT: i 77 THR cc_start: 0.7055 (m) cc_final: 0.6845 (p) REVERT: i 188 ILE cc_start: 0.9212 (mm) cc_final: 0.8902 (mt) REVERT: i 249 ILE cc_start: 0.8470 (mm) cc_final: 0.8119 (mt) REVERT: h 25 CYS cc_start: 0.8768 (p) cc_final: 0.8432 (p) REVERT: h 32 GLN cc_start: 0.8196 (mt0) cc_final: 0.7835 (mm-40) REVERT: h 82 ILE cc_start: 0.8706 (tt) cc_final: 0.8223 (tt) REVERT: h 107 PRO cc_start: 0.8845 (Cg_exo) cc_final: 0.8574 (Cg_endo) REVERT: h 125 ASP cc_start: 0.7775 (p0) cc_final: 0.6560 (p0) REVERT: h 165 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7552 (mp0) REVERT: h 176 ASP cc_start: 0.6878 (m-30) cc_final: 0.6523 (m-30) REVERT: g 22 THR cc_start: 0.8834 (m) cc_final: 0.8330 (p) REVERT: g 87 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7505 (mm-30) REVERT: g 117 TYR cc_start: 0.7767 (m-80) cc_final: 0.6805 (m-10) REVERT: g 120 ASP cc_start: 0.6961 (p0) cc_final: 0.6688 (m-30) REVERT: g 152 MET cc_start: 0.7429 (mtp) cc_final: 0.7112 (mtp) REVERT: f 119 THR cc_start: 0.7821 (p) cc_final: 0.7229 (p) REVERT: f 128 GLN cc_start: 0.7775 (tt0) cc_final: 0.7553 (tt0) REVERT: f 141 HIS cc_start: 0.7805 (t-90) cc_final: 0.7162 (t-170) REVERT: f 160 ASN cc_start: 0.8103 (m-40) cc_final: 0.7857 (m-40) REVERT: f 274 LYS cc_start: 0.8178 (mttt) cc_final: 0.7936 (mmtm) REVERT: e 79 ASP cc_start: 0.8541 (m-30) cc_final: 0.8205 (m-30) REVERT: e 107 SER cc_start: 0.8621 (m) cc_final: 0.7034 (p) REVERT: e 154 GLN cc_start: 0.8382 (mm-40) cc_final: 0.8121 (mm-40) REVERT: a 103 LEU cc_start: 0.8886 (tp) cc_final: 0.8624 (tt) REVERT: a 131 THR cc_start: 0.9155 (m) cc_final: 0.8910 (t) REVERT: a 137 ARG cc_start: 0.7141 (ttp80) cc_final: 0.6872 (ttt-90) REVERT: A 37 GLN cc_start: 0.7746 (mt0) cc_final: 0.7476 (mt0) REVERT: A 49 ASP cc_start: 0.8616 (p0) cc_final: 0.8402 (p0) REVERT: B 122 THR cc_start: 0.9246 (p) cc_final: 0.8645 (p) REVERT: B 234 ARG cc_start: 0.7533 (mtt-85) cc_final: 0.7320 (mtt-85) REVERT: C 98 TYR cc_start: 0.7211 (t80) cc_final: 0.6472 (t80) REVERT: C 206 LEU cc_start: 0.5429 (tp) cc_final: 0.4938 (mm) REVERT: D 40 ASN cc_start: 0.8870 (p0) cc_final: 0.8627 (p0) REVERT: D 65 SER cc_start: 0.8534 (m) cc_final: 0.7762 (p) REVERT: D 79 ASN cc_start: 0.7571 (m-40) cc_final: 0.7368 (m-40) REVERT: D 112 TYR cc_start: 0.8538 (t80) cc_final: 0.8324 (t80) REVERT: D 155 ILE cc_start: 0.8814 (mt) cc_final: 0.8456 (tt) REVERT: D 173 GLU cc_start: 0.7808 (mt-10) cc_final: 0.7504 (pt0) REVERT: D 184 PRO cc_start: 0.8359 (Cg_endo) cc_final: 0.8051 (Cg_exo) REVERT: D 200 LEU cc_start: 0.6870 (mt) cc_final: 0.6118 (pp) REVERT: D 232 TYR cc_start: 0.8574 (m-80) cc_final: 0.6566 (m-80) REVERT: E 215 ASN cc_start: 0.8471 (m-40) cc_final: 0.8139 (m-40) REVERT: E 216 ASN cc_start: 0.7156 (m-40) cc_final: 0.6909 (m-40) REVERT: F 23 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6365 (mt-10) REVERT: F 94 TYR cc_start: 0.8321 (t80) cc_final: 0.7778 (t80) REVERT: F 105 VAL cc_start: 0.8896 (t) cc_final: 0.8678 (t) REVERT: F 183 ASP cc_start: 0.7066 (m-30) cc_final: 0.6695 (m-30) REVERT: F 201 LEU cc_start: 0.8066 (mt) cc_final: 0.7861 (mt) REVERT: F 205 SER cc_start: 0.7661 (p) cc_final: 0.7300 (t) REVERT: G 8 TYR cc_start: 0.6688 (m-80) cc_final: 0.6334 (m-10) REVERT: G 118 GLN cc_start: 0.6735 (tt0) cc_final: 0.6531 (tm-30) REVERT: G 195 GLN cc_start: 0.8316 (mm-40) cc_final: 0.7798 (tp40) REVERT: G 230 PHE cc_start: 0.8196 (m-80) cc_final: 0.7911 (m-80) REVERT: c 26 TYR cc_start: 0.7266 (m-80) cc_final: 0.7043 (m-80) REVERT: c 50 CYS cc_start: 0.8423 (p) cc_final: 0.8089 (p) REVERT: c 166 TYR cc_start: 0.6980 (m-80) cc_final: 0.6751 (m-80) REVERT: c 167 LYS cc_start: 0.8439 (mttt) cc_final: 0.8237 (mtpp) REVERT: j 23 TYR cc_start: 0.7663 (m-10) cc_final: 0.7383 (m-10) REVERT: j 37 ILE cc_start: 0.8805 (mt) cc_final: 0.8566 (mm) REVERT: j 64 VAL cc_start: 0.8998 (t) cc_final: 0.8715 (t) REVERT: j 65 SER cc_start: 0.8369 (p) cc_final: 0.7976 (m) REVERT: j 71 ILE cc_start: 0.8384 (mt) cc_final: 0.8120 (mt) REVERT: j 101 TYR cc_start: 0.8329 (m-80) cc_final: 0.8066 (m-80) REVERT: d 7 ASP cc_start: 0.7081 (t0) cc_final: 0.6741 (t70) REVERT: d 8 SER cc_start: 0.8332 (p) cc_final: 0.8011 (m) REVERT: d 183 ASP cc_start: 0.7222 (p0) cc_final: 0.6990 (p0) REVERT: n 67 ILE cc_start: 0.8828 (mm) cc_final: 0.8572 (mt) REVERT: n 106 VAL cc_start: 0.8598 (t) cc_final: 0.8210 (t) REVERT: m 104 ASP cc_start: 0.7800 (t0) cc_final: 0.7500 (t70) REVERT: m 118 ASP cc_start: 0.7187 (m-30) cc_final: 0.6682 (m-30) REVERT: k 18 ASP cc_start: 0.8051 (m-30) cc_final: 0.7602 (p0) REVERT: k 69 VAL cc_start: 0.8718 (t) cc_final: 0.8316 (m) REVERT: k 90 ASN cc_start: 0.8887 (t0) cc_final: 0.7322 (t0) REVERT: k 95 GLU cc_start: 0.7319 (mm-30) cc_final: 0.6971 (mm-30) REVERT: k 218 TRP cc_start: 0.7330 (p-90) cc_final: 0.6629 (p-90) REVERT: H 247 LEU cc_start: 0.6423 (tt) cc_final: 0.4117 (tt) REVERT: H 297 MET cc_start: 0.6766 (mtm) cc_final: 0.6548 (mtp) REVERT: H 309 ASP cc_start: 0.6567 (t0) cc_final: 0.5617 (t0) REVERT: H 335 GLU cc_start: 0.7744 (tp30) cc_final: 0.7329 (tp30) REVERT: H 341 ASP cc_start: 0.6125 (t0) cc_final: 0.5493 (p0) REVERT: H 349 ILE cc_start: 0.5719 (pt) cc_final: 0.5515 (pt) REVERT: H 360 THR cc_start: 0.8718 (p) cc_final: 0.8471 (p) REVERT: H 454 TYR cc_start: 0.5830 (m-10) cc_final: 0.5265 (m-80) REVERT: I 95 GLN cc_start: 0.6440 (mm-40) cc_final: 0.5981 (mm110) REVERT: I 96 LEU cc_start: 0.5482 (mt) cc_final: 0.4890 (tt) REVERT: I 116 ASP cc_start: 0.8687 (m-30) cc_final: 0.8404 (m-30) REVERT: I 148 LEU cc_start: 0.7683 (tp) cc_final: 0.7447 (tt) REVERT: I 261 PRO cc_start: 0.8874 (Cg_endo) cc_final: 0.8635 (Cg_exo) REVERT: I 268 PHE cc_start: 0.8731 (m-80) cc_final: 0.8399 (m-10) REVERT: I 285 ASP cc_start: 0.5744 (m-30) cc_final: 0.5514 (t0) REVERT: I 377 LEU cc_start: 0.6940 (mt) cc_final: 0.6235 (pt) REVERT: J 41 VAL cc_start: 0.8514 (t) cc_final: 0.8281 (m) REVERT: J 58 ILE cc_start: 0.8009 (mt) cc_final: 0.6552 (tp) REVERT: J 71 TYR cc_start: 0.8272 (m-80) cc_final: 0.7923 (m-80) REVERT: J 87 LYS cc_start: 0.8272 (ttpt) cc_final: 0.7755 (tttm) REVERT: J 94 TYR cc_start: 0.7694 (m-80) cc_final: 0.7253 (m-80) REVERT: J 104 VAL cc_start: 0.6716 (m) cc_final: 0.5974 (m) REVERT: J 147 TYR cc_start: 0.6589 (m-10) cc_final: 0.6035 (m-10) REVERT: J 359 LYS cc_start: 0.8806 (tttt) cc_final: 0.8520 (ptpt) REVERT: J 368 TYR cc_start: 0.7431 (m-80) cc_final: 0.6857 (m-10) REVERT: J 380 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7797 (mt-10) REVERT: J 381 ASP cc_start: 0.7282 (m-30) cc_final: 0.6712 (m-30) REVERT: K 55 GLU cc_start: 0.7077 (mt-10) cc_final: 0.6540 (pt0) REVERT: K 71 GLU cc_start: 0.6801 (tp30) cc_final: 0.6596 (tp30) REVERT: K 198 TYR cc_start: 0.7677 (m-80) cc_final: 0.7107 (m-80) REVERT: K 406 ASP cc_start: 0.7106 (m-30) cc_final: 0.6258 (t0) REVERT: L 96 LYS cc_start: 0.8596 (mttt) cc_final: 0.8070 (mmtt) REVERT: L 120 LYS cc_start: 0.8440 (tttm) cc_final: 0.8079 (ttmt) REVERT: L 122 SER cc_start: 0.8857 (p) cc_final: 0.8614 (p) REVERT: L 138 SER cc_start: 0.8522 (m) cc_final: 0.8138 (t) REVERT: L 198 GLU cc_start: 0.7352 (tt0) cc_final: 0.6609 (tt0) REVERT: L 221 TYR cc_start: 0.8605 (p90) cc_final: 0.8297 (p90) REVERT: L 302 GLN cc_start: 0.7707 (tp40) cc_final: 0.7415 (tp40) REVERT: L 334 ASP cc_start: 0.8506 (t0) cc_final: 0.8151 (t0) REVERT: L 390 ASP cc_start: 0.8015 (m-30) cc_final: 0.7801 (m-30) REVERT: L 411 ASN cc_start: 0.8437 (t0) cc_final: 0.7931 (t0) REVERT: M 67 GLU cc_start: 0.8411 (mm-30) cc_final: 0.7811 (tm-30) REVERT: M 149 ASN cc_start: 0.7863 (t0) cc_final: 0.7602 (t0) REVERT: M 194 VAL cc_start: 0.8139 (t) cc_final: 0.7848 (t) REVERT: M 303 ARG cc_start: 0.8150 (mtm-85) cc_final: 0.7854 (mtp-110) REVERT: M 305 MET cc_start: 0.8127 (ttp) cc_final: 0.7605 (ttp) REVERT: M 334 ASP cc_start: 0.8057 (t0) cc_final: 0.7593 (t0) REVERT: M 359 GLN cc_start: 0.8331 (mt0) cc_final: 0.8126 (mt0) REVERT: N 22 THR cc_start: 0.8745 (m) cc_final: 0.8394 (p) REVERT: N 107 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7144 (tp30) REVERT: N 133 LEU cc_start: 0.8578 (mt) cc_final: 0.7914 (tp) REVERT: N 175 ASP cc_start: 0.6899 (m-30) cc_final: 0.6573 (p0) REVERT: N 182 ASN cc_start: 0.5784 (m110) cc_final: 0.5577 (m-40) REVERT: N 209 LYS cc_start: 0.7462 (mmtt) cc_final: 0.6988 (mmtt) REVERT: N 213 PHE cc_start: 0.7564 (m-10) cc_final: 0.7059 (m-80) REVERT: N 242 PHE cc_start: 0.7141 (m-80) cc_final: 0.6278 (t80) REVERT: N 336 ASN cc_start: 0.6390 (t0) cc_final: 0.6183 (t0) REVERT: N 401 LYS cc_start: 0.6376 (mttt) cc_final: 0.5730 (mmtm) REVERT: N 510 HIS cc_start: 0.6148 (m-70) cc_final: 0.5641 (m170) REVERT: N 608 LEU cc_start: 0.6191 (mt) cc_final: 0.4978 (mt) REVERT: N 636 SER cc_start: 0.8309 (m) cc_final: 0.7852 (p) REVERT: N 742 TRP cc_start: 0.4771 (t60) cc_final: 0.4296 (t60) REVERT: O 58 ARG cc_start: 0.4891 (ptt90) cc_final: 0.4274 (ptm160) REVERT: O 141 ASN cc_start: 0.6087 (m-40) cc_final: 0.5036 (m-40) REVERT: O 155 LYS cc_start: 0.8440 (mttt) cc_final: 0.8204 (ptpp) REVERT: O 199 LEU cc_start: 0.8082 (tp) cc_final: 0.7834 (mt) REVERT: O 216 ASP cc_start: 0.6176 (m-30) cc_final: 0.5650 (m-30) REVERT: O 327 LEU cc_start: 0.8528 (mt) cc_final: 0.7938 (mt) REVERT: P 97 ILE cc_start: 0.8603 (mt) cc_final: 0.8365 (mm) REVERT: P 219 GLU cc_start: 0.7408 (mm-30) cc_final: 0.6554 (tt0) REVERT: P 243 GLU cc_start: 0.8457 (tt0) cc_final: 0.8034 (tm-30) REVERT: P 283 LYS cc_start: 0.6839 (ttmm) cc_final: 0.6614 (tttt) REVERT: P 311 TRP cc_start: 0.6120 (m100) cc_final: 0.5918 (m100) REVERT: P 343 LYS cc_start: 0.8227 (mttt) cc_final: 0.7653 (mmmt) REVERT: P 371 LEU cc_start: 0.7103 (mt) cc_final: 0.6049 (mt) REVERT: P 442 LEU cc_start: 0.7609 (tp) cc_final: 0.7263 (mt) REVERT: Q 112 ASP cc_start: 0.7742 (m-30) cc_final: 0.7171 (t0) REVERT: Q 115 ILE cc_start: 0.8811 (mt) cc_final: 0.8514 (pt) REVERT: Q 155 LEU cc_start: 0.8503 (mt) cc_final: 0.8263 (tp) REVERT: Q 304 GLU cc_start: 0.8512 (mt-10) cc_final: 0.8155 (tp30) REVERT: Q 355 GLU cc_start: 0.0103 (mp0) cc_final: -0.0224 (mp0) REVERT: Q 424 ASP cc_start: 0.9171 (m-30) cc_final: 0.8967 (m-30) REVERT: R 63 TYR cc_start: 0.6865 (t80) cc_final: 0.6504 (t80) REVERT: R 143 GLN cc_start: 0.4981 (mm-40) cc_final: 0.4692 (pt0) REVERT: R 197 MET cc_start: 0.3326 (mmm) cc_final: 0.2942 (ttp) REVERT: R 208 ASN cc_start: 0.7360 (t0) cc_final: 0.6945 (p0) REVERT: R 211 LYS cc_start: 0.8772 (mttm) cc_final: 0.8571 (tttt) REVERT: R 229 LYS cc_start: 0.8273 (mttt) cc_final: 0.7839 (mtmm) REVERT: R 319 CYS cc_start: 0.7065 (m) cc_final: 0.6782 (m) REVERT: S 147 TRP cc_start: 0.7784 (t60) cc_final: 0.7507 (t60) REVERT: S 184 TRP cc_start: 0.5730 (m100) cc_final: 0.5351 (m100) REVERT: S 186 TYR cc_start: 0.4997 (m-80) cc_final: 0.4612 (m-80) REVERT: S 246 GLU cc_start: 0.6182 (tp30) cc_final: 0.5843 (mm-30) REVERT: S 394 ILE cc_start: 0.8669 (mt) cc_final: 0.8435 (tp) REVERT: S 439 GLU cc_start: 0.3002 (mp0) cc_final: 0.2230 (pm20) REVERT: S 469 ASN cc_start: 0.7671 (m-40) cc_final: 0.6804 (p0) REVERT: T 19 ASP cc_start: 0.7809 (t0) cc_final: 0.7562 (t0) REVERT: T 140 SER cc_start: 0.7583 (p) cc_final: 0.7065 (t) REVERT: T 169 GLN cc_start: 0.5527 (mm-40) cc_final: 0.5116 (pm20) REVERT: T 175 ASP cc_start: 0.6406 (p0) cc_final: 0.6117 (p0) REVERT: T 182 LYS cc_start: 0.7873 (mtmt) cc_final: 0.7213 (tttm) REVERT: U 60 GLU cc_start: 0.6988 (mt-10) cc_final: 0.6719 (mm-30) REVERT: U 90 ILE cc_start: 0.8102 (pt) cc_final: 0.7704 (pt) REVERT: U 137 TYR cc_start: 0.6757 (m-80) cc_final: 0.5948 (m-80) REVERT: U 205 LYS cc_start: 0.9232 (mttt) cc_final: 0.8841 (mttp) REVERT: U 226 LEU cc_start: 0.7128 (mt) cc_final: 0.6843 (pp) REVERT: U 271 ASP cc_start: 0.7936 (m-30) cc_final: 0.6709 (m-30) REVERT: U 274 MET cc_start: 0.7160 (mtm) cc_final: 0.6553 (mtp) REVERT: U 280 ASN cc_start: 0.7530 (m-40) cc_final: 0.7269 (m-40) REVERT: U 294 ASN cc_start: 0.8649 (m-40) cc_final: 0.7790 (t0) REVERT: V 47 MET cc_start: 0.5536 (mmp) cc_final: 0.4671 (tpp) REVERT: V 258 GLU cc_start: 0.7010 (mt-10) cc_final: 0.6810 (mt-10) REVERT: V 262 THR cc_start: 0.8742 (m) cc_final: 0.8330 (m) REVERT: V 266 LEU cc_start: 0.8103 (mt) cc_final: 0.7809 (tp) REVERT: V 290 ASN cc_start: 0.8415 (m-40) cc_final: 0.7622 (m-40) REVERT: V 291 ASN cc_start: 0.8052 (m-40) cc_final: 0.7319 (m-40) REVERT: W 87 MET cc_start: 0.6870 (mmm) cc_final: 0.6256 (mmm) REVERT: W 117 PRO cc_start: 0.4156 (Cg_endo) cc_final: 0.3955 (Cg_exo) REVERT: Z 122 LEU cc_start: 0.5086 (mt) cc_final: 0.4649 (mt) REVERT: Z 293 MET cc_start: 0.6709 (mtp) cc_final: 0.6033 (tpp) REVERT: Z 349 THR cc_start: 0.4750 (m) cc_final: 0.3105 (m) REVERT: Z 359 LYS cc_start: 0.7797 (tttm) cc_final: 0.6976 (pttm) REVERT: Z 411 LYS cc_start: 0.7789 (pttt) cc_final: 0.7505 (mmtt) REVERT: Z 415 MET cc_start: 0.4734 (mtp) cc_final: 0.4346 (mmm) REVERT: Z 471 LEU cc_start: 0.6051 (tt) cc_final: 0.5449 (pt) REVERT: Z 550 PHE cc_start: 0.5877 (m-80) cc_final: 0.4949 (m-80) REVERT: Z 775 MET cc_start: 0.7435 (mtt) cc_final: 0.6996 (mpp) REVERT: Z 780 MET cc_start: 0.6371 (mtt) cc_final: 0.5906 (mpp) REVERT: Z 848 THR cc_start: 0.8410 (m) cc_final: 0.8091 (p) REVERT: Z 874 ASN cc_start: 0.4511 (m-40) cc_final: 0.3489 (p0) REVERT: Z 882 LEU cc_start: 0.8237 (mt) cc_final: 0.7753 (mp) outliers start: 0 outliers final: 0 residues processed: 5317 average time/residue: 1.0077 time to fit residues: 9030.6340 Evaluate side-chains 2507 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2507 time to evaluate : 8.790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1127 optimal weight: 7.9990 chunk 1011 optimal weight: 0.9980 chunk 561 optimal weight: 10.0000 chunk 345 optimal weight: 3.9990 chunk 682 optimal weight: 8.9990 chunk 540 optimal weight: 6.9990 chunk 1046 optimal weight: 0.0040 chunk 404 optimal weight: 0.8980 chunk 636 optimal weight: 6.9990 chunk 778 optimal weight: 0.7980 chunk 1212 optimal weight: 9.9990 overall best weight: 1.3394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 64 HIS ** 2 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 115 HIS 2 173 GLN 3 72 ASN ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 133 HIS ** 5 254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 263 HIS 6 27 ASN 6 55 ASN 6 95 HIS 6 99 ASN ** 6 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 114 HIS 7 185 ASN 7 246 GLN ** 7 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 264 GLN b 111 ASN i 95 HIS ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 115 HIS i 138 HIS h 64 ASN h 72 ASN g 63 ASN g 65 GLN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 191 GLN ** f 254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 27 ASN ** e 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 89 ASN e 111 ASN e 113 GLN a 35 GLN a 246 GLN ** A 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN B 218 ASN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 ASN ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 19 GLN D 122 GLN ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 ASN F 90 GLN F 117 GLN ** F 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 127 ASN ** G 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN c 209 HIS ** j 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 97 ASN d 120 GLN m 23 GLN ** m 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 31 GLN ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 182 HIS k 225 ASN H 80 HIS H 356 ASN I 150 HIS ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 370 ASN I 393 GLN J 47 GLN J 52 ASN J 111 GLN ** J 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN ** J 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 331 HIS J 379 GLN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 293 GLN K 302 GLN ** K 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 273 HIS L 302 GLN L 364 HIS M 143 ASN M 149 ASN M 310 ASN N 16 ASN N 34 GLN N 766 GLN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 177 GLN O 212 GLN O 235 HIS ** O 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 GLN ** P 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 260 GLN Q 372 GLN Q 379 GLN Q 420 ASN R 73 ASN R 76 GLN R 136 ASN R 184 GLN R 208 ASN ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 406 GLN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 311 GLN S 312 GLN S 437 ASN T 71 GLN T 92 ASN T 112 ASN T 123 HIS ** U 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 75 ASN U 192 ASN U 302 GLN V 145 GLN ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 250 GLN V 279 HIS W 12 ASN ** W 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 135 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 ASN Z 593 HIS Z 622 HIS ** Z 766 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 810 ASN Total number of N/Q/H flips: 102 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7234 moved from start: 0.4912 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 108128 Z= 0.252 Angle : 0.700 17.136 146085 Z= 0.357 Chirality : 0.046 0.258 16606 Planarity : 0.005 0.075 18812 Dihedral : 3.904 42.021 14641 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 14.85 Ramachandran Plot: Outliers : 0.12 % Allowed : 2.88 % Favored : 97.00 % Rotamer: Outliers : 3.77 % Allowed : 13.20 % Favored : 83.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.94 (0.06), residues: 13400 helix: -1.49 (0.06), residues: 5622 sheet: -0.64 (0.11), residues: 1953 loop : -1.11 (0.07), residues: 5825 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP T 151 HIS 0.011 0.001 HIS U 21 PHE 0.031 0.002 PHE F 179 TYR 0.039 0.002 TYR S 52 ARG 0.016 0.001 ARG N 88 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3164 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 2725 time to evaluate : 9.237 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 29 ASP cc_start: 0.7226 (m-30) cc_final: 0.6774 (t0) REVERT: 1 128 GLU cc_start: 0.6752 (mt-10) cc_final: 0.6023 (mt-10) REVERT: 1 206 ILE cc_start: 0.8946 (tt) cc_final: 0.8605 (mp) REVERT: 2 98 TYR cc_start: 0.9003 (t80) cc_final: 0.8534 (t80) REVERT: 2 114 GLN cc_start: 0.8432 (mt0) cc_final: 0.8172 (mt0) REVERT: 3 4 PRO cc_start: 0.8241 (Cg_endo) cc_final: 0.7932 (Cg_exo) REVERT: 4 82 SER cc_start: 0.9052 (m) cc_final: 0.8571 (t) REVERT: 5 142 GLU cc_start: 0.8266 (tm-30) cc_final: 0.8029 (tm-30) REVERT: 5 163 TYR cc_start: 0.8431 (t80) cc_final: 0.8194 (t80) REVERT: 5 270 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7359 (mm-30) REVERT: 6 49 ILE cc_start: 0.8427 (pp) cc_final: 0.8064 (pt) REVERT: 6 71 MET cc_start: 0.7726 (OUTLIER) cc_final: 0.7521 (ttm) REVERT: 7 127 GLU cc_start: 0.8599 (tp30) cc_final: 0.8181 (tp30) REVERT: 7 144 TRP cc_start: 0.8152 (m100) cc_final: 0.7661 (m100) REVERT: 7 174 THR cc_start: 0.9125 (m) cc_final: 0.8816 (p) REVERT: 7 185 ASN cc_start: 0.7777 (OUTLIER) cc_final: 0.7357 (t0) REVERT: 7 188 LEU cc_start: 0.8750 (mt) cc_final: 0.8436 (mt) REVERT: b 22 ILE cc_start: 0.9411 (pt) cc_final: 0.8969 (pt) REVERT: b 63 CYS cc_start: 0.7883 (p) cc_final: 0.7431 (p) REVERT: b 111 ASN cc_start: 0.8141 (m110) cc_final: 0.7864 (m110) REVERT: b 154 TYR cc_start: 0.8158 (m-80) cc_final: 0.7948 (m-80) REVERT: i 71 TRP cc_start: 0.8446 (m100) cc_final: 0.7886 (m100) REVERT: i 120 GLN cc_start: 0.7620 (tm-30) cc_final: 0.7395 (tm-30) REVERT: i 195 ASP cc_start: 0.8461 (t0) cc_final: 0.8250 (t0) REVERT: i 201 ASN cc_start: 0.8345 (OUTLIER) cc_final: 0.7801 (p0) REVERT: i 236 ARG cc_start: 0.8107 (mtt90) cc_final: 0.7789 (mmt90) REVERT: i 249 ILE cc_start: 0.8616 (mm) cc_final: 0.7905 (pt) REVERT: h 32 GLN cc_start: 0.8328 (mt0) cc_final: 0.7730 (mm-40) REVERT: h 59 ASP cc_start: 0.8081 (t0) cc_final: 0.7852 (t0) REVERT: h 69 TYR cc_start: 0.9119 (t80) cc_final: 0.8613 (t80) REVERT: h 70 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8413 (mttt) REVERT: h 125 ASP cc_start: 0.7219 (p0) cc_final: 0.6789 (p0) REVERT: h 131 ASP cc_start: 0.8183 (t0) cc_final: 0.7962 (t0) REVERT: h 165 GLU cc_start: 0.8082 (mm-30) cc_final: 0.7824 (tp30) REVERT: g 22 THR cc_start: 0.9134 (m) cc_final: 0.8700 (p) REVERT: g 46 PHE cc_start: 0.8445 (p90) cc_final: 0.8203 (p90) REVERT: g 59 TYR cc_start: 0.8371 (t80) cc_final: 0.8041 (t80) REVERT: g 117 TYR cc_start: 0.8337 (m-80) cc_final: 0.7755 (m-10) REVERT: g 152 MET cc_start: 0.7459 (mtp) cc_final: 0.7236 (mtp) REVERT: g 167 GLU cc_start: 0.7388 (tp30) cc_final: 0.6744 (tp30) REVERT: f 201 ILE cc_start: 0.8786 (mt) cc_final: 0.8581 (tp) REVERT: f 265 ASN cc_start: 0.7245 (t0) cc_final: 0.6965 (t0) REVERT: e 79 ASP cc_start: 0.8675 (m-30) cc_final: 0.8447 (m-30) REVERT: e 94 TYR cc_start: 0.8669 (t80) cc_final: 0.7793 (t80) REVERT: e 125 TYR cc_start: 0.6877 (t80) cc_final: 0.6440 (t80) REVERT: e 166 MET cc_start: 0.8186 (mmm) cc_final: 0.7629 (mmm) REVERT: e 236 TYR cc_start: 0.6824 (t80) cc_final: 0.6589 (t80) REVERT: A 61 ASP cc_start: 0.7437 (t0) cc_final: 0.7204 (m-30) REVERT: B 22 ASP cc_start: 0.7325 (m-30) cc_final: 0.6906 (m-30) REVERT: B 34 SER cc_start: 0.9143 (p) cc_final: 0.8825 (m) REVERT: B 41 ASN cc_start: 0.7989 (t0) cc_final: 0.7622 (t0) REVERT: B 92 VAL cc_start: 0.8400 (m) cc_final: 0.8168 (m) REVERT: B 136 ILE cc_start: 0.9466 (mm) cc_final: 0.9092 (mt) REVERT: B 160 LYS cc_start: 0.8214 (OUTLIER) cc_final: 0.7796 (mttt) REVERT: B 211 LEU cc_start: 0.9144 (tt) cc_final: 0.8780 (tt) REVERT: B 246 ARG cc_start: 0.7082 (mtt-85) cc_final: 0.6794 (tpp-160) REVERT: C 23 GLU cc_start: 0.7239 (mt-10) cc_final: 0.5981 (mt-10) REVERT: C 50 ARG cc_start: 0.8645 (ptp90) cc_final: 0.8194 (ptp90) REVERT: C 165 VAL cc_start: 0.8878 (p) cc_final: 0.8658 (m) REVERT: C 194 LEU cc_start: 0.8639 (mm) cc_final: 0.8419 (mm) REVERT: D 65 SER cc_start: 0.8746 (m) cc_final: 0.8205 (p) REVERT: D 155 ILE cc_start: 0.8916 (mt) cc_final: 0.8667 (tt) REVERT: D 200 LEU cc_start: 0.7696 (mt) cc_final: 0.6915 (pp) REVERT: E 14 THR cc_start: 0.8975 (m) cc_final: 0.8721 (p) REVERT: E 64 ILE cc_start: 0.9091 (OUTLIER) cc_final: 0.8876 (tp) REVERT: E 107 ILE cc_start: 0.9135 (tt) cc_final: 0.8813 (tt) REVERT: E 114 GLN cc_start: 0.8715 (mm-40) cc_final: 0.7992 (tp-100) REVERT: E 215 ASN cc_start: 0.8343 (m-40) cc_final: 0.7913 (p0) REVERT: F 100 ASN cc_start: 0.8803 (t0) cc_final: 0.8551 (t0) REVERT: F 111 LEU cc_start: 0.9363 (mt) cc_final: 0.9108 (tt) REVERT: F 202 ARG cc_start: 0.7087 (ttt90) cc_final: 0.6724 (mtp85) REVERT: G 20 ARG cc_start: 0.7819 (mtm180) cc_final: 0.7605 (ptp-170) REVERT: G 86 ARG cc_start: 0.8096 (ttm-80) cc_final: 0.7533 (ttm-80) REVERT: j 37 ILE cc_start: 0.8817 (mt) cc_final: 0.8613 (mm) REVERT: j 101 TYR cc_start: 0.8322 (m-80) cc_final: 0.8047 (m-80) REVERT: d 8 SER cc_start: 0.8283 (p) cc_final: 0.7976 (m) REVERT: d 163 ILE cc_start: 0.8080 (tp) cc_final: 0.7698 (mt) REVERT: n 16 HIS cc_start: 0.6927 (p-80) cc_final: 0.6467 (p-80) REVERT: n 213 THR cc_start: 0.7904 (m) cc_final: 0.7610 (p) REVERT: m 26 TYR cc_start: 0.8170 (m-10) cc_final: 0.7877 (m-80) REVERT: m 134 MET cc_start: 0.7987 (tpp) cc_final: 0.7224 (mpp) REVERT: m 138 PHE cc_start: 0.8037 (m-80) cc_final: 0.7787 (m-80) REVERT: m 197 GLU cc_start: 0.8482 (OUTLIER) cc_final: 0.7923 (mp0) REVERT: l 7 ASP cc_start: 0.4960 (p0) cc_final: 0.4687 (p0) REVERT: l 54 ASP cc_start: 0.8209 (p0) cc_final: 0.8005 (p0) REVERT: l 146 GLU cc_start: 0.7688 (tm-30) cc_final: 0.6666 (tm-30) REVERT: l 148 GLN cc_start: 0.7383 (mp10) cc_final: 0.6804 (mp10) REVERT: k 8 TYR cc_start: 0.7862 (m-80) cc_final: 0.7650 (m-10) REVERT: k 11 SER cc_start: 0.8510 (m) cc_final: 0.8226 (p) REVERT: k 95 GLU cc_start: 0.7352 (mm-30) cc_final: 0.7060 (tp30) REVERT: H 335 GLU cc_start: 0.8141 (tp30) cc_final: 0.7605 (tp30) REVERT: H 339 GLN cc_start: 0.7718 (mm-40) cc_final: 0.7274 (mm110) REVERT: H 428 MET cc_start: 0.7247 (mmt) cc_final: 0.6681 (mmp) REVERT: H 449 LYS cc_start: 0.8873 (tptp) cc_final: 0.8403 (tmtt) REVERT: H 454 TYR cc_start: 0.5917 (m-10) cc_final: 0.5134 (m-80) REVERT: I 116 ASP cc_start: 0.8960 (m-30) cc_final: 0.8747 (m-30) REVERT: I 142 GLU cc_start: 0.8144 (pm20) cc_final: 0.7810 (pm20) REVERT: I 208 TYR cc_start: 0.6644 (m-80) cc_final: 0.5883 (m-80) REVERT: I 211 MET cc_start: 0.7809 (tpp) cc_final: 0.7598 (tpt) REVERT: I 259 ASP cc_start: 0.7767 (m-30) cc_final: 0.7536 (m-30) REVERT: I 330 LYS cc_start: 0.8035 (ptmt) cc_final: 0.7634 (ptpt) REVERT: J 32 LEU cc_start: 0.7614 (mt) cc_final: 0.7328 (mt) REVERT: J 71 TYR cc_start: 0.8162 (m-80) cc_final: 0.7683 (m-80) REVERT: J 87 LYS cc_start: 0.7913 (ttpt) cc_final: 0.7703 (tttp) REVERT: J 94 TYR cc_start: 0.7730 (m-80) cc_final: 0.7325 (m-80) REVERT: J 107 LEU cc_start: 0.8480 (mt) cc_final: 0.7585 (pp) REVERT: J 108 LYS cc_start: 0.7831 (mptt) cc_final: 0.7586 (mmtm) REVERT: J 121 MET cc_start: 0.7479 (mmm) cc_final: 0.7264 (mmm) REVERT: J 272 MET cc_start: 0.7412 (mmm) cc_final: 0.6993 (mpp) REVERT: J 345 LYS cc_start: 0.7340 (tttt) cc_final: 0.6937 (ttmm) REVERT: J 359 LYS cc_start: 0.8935 (tttt) cc_final: 0.8368 (ptpt) REVERT: K 221 MET cc_start: 0.8107 (mmp) cc_final: 0.7841 (mmt) REVERT: K 236 ARG cc_start: 0.8135 (ptt-90) cc_final: 0.7891 (ptt90) REVERT: K 378 LEU cc_start: 0.7176 (tp) cc_final: 0.6935 (mp) REVERT: K 387 MET cc_start: 0.8515 (mmp) cc_final: 0.8299 (mmp) REVERT: K 400 TYR cc_start: 0.7362 (t80) cc_final: 0.6874 (t80) REVERT: L 96 LYS cc_start: 0.8690 (mttt) cc_final: 0.8179 (mtmm) REVERT: L 107 GLU cc_start: 0.8094 (pt0) cc_final: 0.7501 (tt0) REVERT: L 221 TYR cc_start: 0.8979 (p90) cc_final: 0.8442 (p90) REVERT: L 302 GLN cc_start: 0.8250 (tp-100) cc_final: 0.7605 (mp10) REVERT: L 391 ILE cc_start: 0.9283 (mm) cc_final: 0.8950 (mm) REVERT: L 393 ASN cc_start: 0.9115 (t0) cc_final: 0.8851 (m-40) REVERT: M 67 GLU cc_start: 0.8415 (mm-30) cc_final: 0.8014 (tm-30) REVERT: M 115 LYS cc_start: 0.6905 (pttt) cc_final: 0.6466 (tppt) REVERT: M 149 ASN cc_start: 0.8137 (t0) cc_final: 0.7850 (t0) REVERT: M 210 MET cc_start: 0.7944 (ttm) cc_final: 0.7649 (ttm) REVERT: M 305 MET cc_start: 0.8107 (ttp) cc_final: 0.7630 (ttp) REVERT: M 334 ASP cc_start: 0.8370 (t0) cc_final: 0.7904 (t0) REVERT: M 417 GLU cc_start: 0.7728 (tm-30) cc_final: 0.7375 (tm-30) REVERT: N 22 THR cc_start: 0.8782 (m) cc_final: 0.8526 (p) REVERT: N 35 LEU cc_start: 0.8134 (mt) cc_final: 0.7932 (mt) REVERT: N 133 LEU cc_start: 0.8734 (mt) cc_final: 0.8198 (tp) REVERT: N 175 ASP cc_start: 0.6801 (m-30) cc_final: 0.6554 (p0) REVERT: N 182 ASN cc_start: 0.5686 (m110) cc_final: 0.5357 (m-40) REVERT: N 242 PHE cc_start: 0.7185 (m-80) cc_final: 0.6530 (t80) REVERT: N 267 GLN cc_start: 0.7231 (tp40) cc_final: 0.6509 (tm-30) REVERT: N 381 GLU cc_start: 0.7412 (mm-30) cc_final: 0.7197 (tp30) REVERT: N 498 ILE cc_start: 0.5859 (mt) cc_final: 0.5311 (mt) REVERT: N 577 SER cc_start: 0.8387 (t) cc_final: 0.7973 (p) REVERT: N 721 ASP cc_start: 0.7603 (p0) cc_final: 0.7091 (p0) REVERT: N 742 TRP cc_start: 0.5125 (t60) cc_final: 0.4924 (t60) REVERT: O 16 MET cc_start: 0.5593 (tpt) cc_final: 0.5219 (ptt) REVERT: O 327 LEU cc_start: 0.8570 (mt) cc_final: 0.8269 (mt) REVERT: O 367 LYS cc_start: 0.7667 (ttpp) cc_final: 0.7234 (tptm) REVERT: P 32 CYS cc_start: 0.5229 (m) cc_final: 0.4876 (t) REVERT: P 44 LYS cc_start: 0.8269 (mptt) cc_final: 0.8015 (mmtm) REVERT: P 71 LYS cc_start: 0.6815 (pttt) cc_final: 0.6338 (mmmt) REVERT: P 101 MET cc_start: 0.5488 (OUTLIER) cc_final: 0.4993 (tpt) REVERT: P 123 ARG cc_start: 0.6708 (tpp-160) cc_final: 0.5919 (tpp80) REVERT: P 232 ARG cc_start: 0.7834 (OUTLIER) cc_final: 0.6732 (tpp80) REVERT: P 243 GLU cc_start: 0.8495 (tt0) cc_final: 0.8016 (tm-30) REVERT: P 267 PHE cc_start: 0.6144 (m-10) cc_final: 0.5526 (m-80) REVERT: P 309 MET cc_start: 0.7029 (mmm) cc_final: 0.6565 (mmm) REVERT: P 335 LYS cc_start: 0.7971 (pttm) cc_final: 0.7487 (tppt) REVERT: P 338 TRP cc_start: 0.6121 (m-10) cc_final: 0.5852 (m-10) REVERT: P 344 ARG cc_start: 0.7471 (OUTLIER) cc_final: 0.7212 (mmt90) REVERT: P 366 ASN cc_start: 0.6969 (m-40) cc_final: 0.6720 (m-40) REVERT: P 367 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7798 (pt0) REVERT: P 442 LEU cc_start: 0.7766 (tp) cc_final: 0.7440 (mt) REVERT: Q 68 MET cc_start: 0.3299 (tpp) cc_final: 0.2987 (tpp) REVERT: Q 86 MET cc_start: 0.5921 (mmp) cc_final: 0.5546 (tpp) REVERT: Q 112 ASP cc_start: 0.7650 (m-30) cc_final: 0.7137 (t0) REVERT: Q 115 ILE cc_start: 0.8831 (mt) cc_final: 0.8611 (pt) REVERT: Q 193 LYS cc_start: 0.8479 (tppt) cc_final: 0.7880 (tppt) REVERT: Q 217 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8243 (mm-30) REVERT: Q 304 GLU cc_start: 0.8885 (mt-10) cc_final: 0.8391 (tp30) REVERT: Q 377 LEU cc_start: 0.9056 (mt) cc_final: 0.8730 (mt) REVERT: Q 424 ASP cc_start: 0.9112 (m-30) cc_final: 0.8838 (m-30) REVERT: R 31 PHE cc_start: 0.7916 (t80) cc_final: 0.7637 (t80) REVERT: R 63 TYR cc_start: 0.6954 (t80) cc_final: 0.6548 (t80) REVERT: R 211 LYS cc_start: 0.8980 (mttm) cc_final: 0.8666 (ttpt) REVERT: R 265 ASP cc_start: 0.7960 (m-30) cc_final: 0.7554 (m-30) REVERT: R 319 CYS cc_start: 0.6934 (m) cc_final: 0.6646 (m) REVERT: S 82 TYR cc_start: 0.6547 (p90) cc_final: 0.6265 (p90) REVERT: S 147 TRP cc_start: 0.7929 (t60) cc_final: 0.7559 (t-100) REVERT: S 179 ILE cc_start: 0.5818 (mt) cc_final: 0.5589 (tt) REVERT: S 234 ILE cc_start: 0.8294 (mm) cc_final: 0.7716 (mm) REVERT: S 235 ASN cc_start: 0.7481 (m-40) cc_final: 0.7090 (m-40) REVERT: S 246 GLU cc_start: 0.6243 (tp30) cc_final: 0.5922 (mm-30) REVERT: S 378 GLN cc_start: 0.6983 (mm110) cc_final: 0.6324 (tp-100) REVERT: S 389 LYS cc_start: 0.7582 (OUTLIER) cc_final: 0.6672 (ptmm) REVERT: S 439 GLU cc_start: 0.3123 (mp0) cc_final: 0.2266 (pm20) REVERT: S 469 ASN cc_start: 0.7082 (m-40) cc_final: 0.6787 (p0) REVERT: T 19 ASP cc_start: 0.7664 (t0) cc_final: 0.7345 (t0) REVERT: T 71 GLN cc_start: 0.5605 (mp-120) cc_final: 0.5270 (mp10) REVERT: T 140 SER cc_start: 0.7667 (p) cc_final: 0.7132 (t) REVERT: T 169 GLN cc_start: 0.5242 (mm-40) cc_final: 0.5032 (pm20) REVERT: T 182 LYS cc_start: 0.8013 (mtmt) cc_final: 0.7018 (tttm) REVERT: T 215 LYS cc_start: 0.8049 (tmtt) cc_final: 0.7786 (tmtt) REVERT: T 250 MET cc_start: 0.4211 (mmm) cc_final: 0.3881 (mmm) REVERT: T 262 LYS cc_start: 0.8148 (OUTLIER) cc_final: 0.7308 (ptmm) REVERT: T 264 MET cc_start: 0.8516 (ppp) cc_final: 0.8270 (ppp) REVERT: U 60 GLU cc_start: 0.7028 (mt-10) cc_final: 0.6786 (mm-30) REVERT: U 84 ASN cc_start: 0.7237 (t0) cc_final: 0.6814 (p0) REVERT: U 205 LYS cc_start: 0.9269 (mttt) cc_final: 0.8925 (mttp) REVERT: U 274 MET cc_start: 0.7016 (mtm) cc_final: 0.6756 (mtp) REVERT: U 290 ASP cc_start: 0.8514 (OUTLIER) cc_final: 0.8275 (p0) REVERT: U 294 ASN cc_start: 0.8924 (m-40) cc_final: 0.8093 (t0) REVERT: V 47 MET cc_start: 0.5359 (mmp) cc_final: 0.4764 (tpp) REVERT: V 53 MET cc_start: 0.6404 (mtt) cc_final: 0.5913 (ptp) REVERT: V 73 GLN cc_start: 0.6791 (tp40) cc_final: 0.5935 (pp30) REVERT: V 94 MET cc_start: 0.5199 (OUTLIER) cc_final: 0.4483 (ptp) REVERT: V 97 GLN cc_start: 0.6947 (OUTLIER) cc_final: 0.6555 (mp10) REVERT: V 286 GLU cc_start: 0.7426 (tm-30) cc_final: 0.6843 (tm-30) REVERT: W 87 MET cc_start: 0.7079 (mmm) cc_final: 0.6474 (mmm) REVERT: W 95 GLN cc_start: 0.7596 (tm-30) cc_final: 0.7218 (pp30) REVERT: Z 322 GLU cc_start: 0.1987 (mt-10) cc_final: 0.1525 (mp0) REVERT: Z 359 LYS cc_start: 0.7617 (tttm) cc_final: 0.7199 (pttm) REVERT: Z 441 TYR cc_start: 0.7611 (t80) cc_final: 0.7381 (t80) REVERT: Z 547 MET cc_start: 0.5682 (mmm) cc_final: 0.5476 (mmt) REVERT: Z 619 ASP cc_start: 0.8254 (m-30) cc_final: 0.8028 (m-30) REVERT: Z 780 MET cc_start: 0.5974 (mtt) cc_final: 0.5553 (mpp) REVERT: Z 834 LEU cc_start: 0.5888 (mt) cc_final: 0.5486 (pp) REVERT: Z 848 THR cc_start: 0.8161 (m) cc_final: 0.7136 (p) REVERT: Z 852 GLN cc_start: 0.6873 (tt0) cc_final: 0.6540 (mt0) REVERT: Z 874 ASN cc_start: 0.5064 (m-40) cc_final: 0.3596 (p0) REVERT: Z 875 LYS cc_start: 0.5920 (mtpp) cc_final: 0.5584 (mtpp) REVERT: Z 909 ARG cc_start: 0.5069 (ptm160) cc_final: 0.4804 (ptm160) REVERT: Z 990 ARG cc_start: 0.4014 (ttt180) cc_final: 0.3746 (ttm170) outliers start: 439 outliers final: 255 residues processed: 3002 average time/residue: 0.8896 time to fit residues: 4610.9564 Evaluate side-chains 2338 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 2067 time to evaluate : 9.153 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 23 MET Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 122 ASP Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 1 residue 198 THR Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 50 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 85 THR Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 3 residue 19 ASP Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 58 THR Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 171 LEU Chi-restraints excluded: chain 4 residue 4 ILE Chi-restraints excluded: chain 4 residue 53 THR Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 5 residue 286 ILE Chi-restraints excluded: chain 6 residue 27 ASN Chi-restraints excluded: chain 6 residue 46 THR Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 72 SER Chi-restraints excluded: chain 6 residue 170 ASP Chi-restraints excluded: chain 7 residue 42 THR Chi-restraints excluded: chain 7 residue 82 THR Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain 7 residue 102 ASP Chi-restraints excluded: chain 7 residue 123 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 131 THR Chi-restraints excluded: chain 7 residue 185 ASN Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 58 ASP Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain i residue 58 LYS Chi-restraints excluded: chain i residue 135 THR Chi-restraints excluded: chain i residue 201 ASN Chi-restraints excluded: chain i residue 203 ASP Chi-restraints excluded: chain i residue 205 CYS Chi-restraints excluded: chain h residue 16 THR Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 70 LYS Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 54 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain f residue 105 THR Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 THR Chi-restraints excluded: chain e residue 89 ASN Chi-restraints excluded: chain e residue 113 GLN Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 145 ASN Chi-restraints excluded: chain a residue 148 ILE Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 183 MET Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain a residue 226 ARG Chi-restraints excluded: chain A residue 38 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 142 THR Chi-restraints excluded: chain A residue 181 ASN Chi-restraints excluded: chain A residue 184 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain B residue 3 ASP Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 SER Chi-restraints excluded: chain B residue 160 LYS Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 64 ILE Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 121 LEU Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain F residue 102 LYS Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain G residue 16 SER Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 182 HIS Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain c residue 42 SER Chi-restraints excluded: chain c residue 43 LEU Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 92 ASN Chi-restraints excluded: chain c residue 142 THR Chi-restraints excluded: chain c residue 245 LEU Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain d residue 229 ILE Chi-restraints excluded: chain n residue 43 VAL Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 12 VAL Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 36 THR Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 51 GLU Chi-restraints excluded: chain m residue 61 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 73 SER Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 164 ARG Chi-restraints excluded: chain k residue 14 VAL Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 121 GLN Chi-restraints excluded: chain k residue 194 LYS Chi-restraints excluded: chain k residue 206 ASP Chi-restraints excluded: chain H residue 164 SER Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 223 GLU Chi-restraints excluded: chain H residue 327 ASN Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 180 SER Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 231 LEU Chi-restraints excluded: chain I residue 311 ASN Chi-restraints excluded: chain I residue 322 VAL Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 268 VAL Chi-restraints excluded: chain J residue 299 ILE Chi-restraints excluded: chain J residue 305 LEU Chi-restraints excluded: chain J residue 378 THR Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 121 ARG Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 203 ILE Chi-restraints excluded: chain K residue 330 ARG Chi-restraints excluded: chain K residue 392 LEU Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 146 VAL Chi-restraints excluded: chain L residue 186 LEU Chi-restraints excluded: chain L residue 187 THR Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 145 LEU Chi-restraints excluded: chain M residue 165 SER Chi-restraints excluded: chain M residue 220 MET Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 88 ARG Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 141 ILE Chi-restraints excluded: chain N residue 192 LEU Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 678 ILE Chi-restraints excluded: chain O residue 82 LEU Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 255 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 117 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 220 TYR Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 344 ARG Chi-restraints excluded: chain P residue 367 GLU Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 180 LEU Chi-restraints excluded: chain Q residue 237 SER Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 336 ASN Chi-restraints excluded: chain Q residue 406 ASP Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain R residue 204 TRP Chi-restraints excluded: chain R residue 264 THR Chi-restraints excluded: chain R residue 287 GLN Chi-restraints excluded: chain R residue 321 TYR Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 404 VAL Chi-restraints excluded: chain S residue 142 VAL Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 385 SER Chi-restraints excluded: chain S residue 389 LYS Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 402 ILE Chi-restraints excluded: chain S residue 404 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 262 LYS Chi-restraints excluded: chain U residue 9 THR Chi-restraints excluded: chain U residue 15 LEU Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 123 VAL Chi-restraints excluded: chain U residue 171 VAL Chi-restraints excluded: chain U residue 290 ASP Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 133 ASN Chi-restraints excluded: chain V residue 145 GLN Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 292 ILE Chi-restraints excluded: chain W residue 182 TYR Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 206 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 292 ASP Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 587 THR Chi-restraints excluded: chain Z residue 611 THR Chi-restraints excluded: chain Z residue 751 ASP Chi-restraints excluded: chain Z residue 771 HIS Chi-restraints excluded: chain Z residue 926 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 673 optimal weight: 8.9990 chunk 376 optimal weight: 4.9990 chunk 1008 optimal weight: 0.7980 chunk 825 optimal weight: 2.9990 chunk 334 optimal weight: 3.9990 chunk 1214 optimal weight: 4.9990 chunk 1312 optimal weight: 10.0000 chunk 1081 optimal weight: 7.9990 chunk 1204 optimal weight: 3.9990 chunk 414 optimal weight: 0.9980 chunk 974 optimal weight: 6.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 86 GLN 2 173 GLN 2 223 ASN 3 45 HIS 3 89 GLN ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 99 GLN 4 147 HIS 4 166 GLN 5 218 ASN 6 111 ASN 6 113 GLN ** 7 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 59 ASN 7 185 ASN ** 7 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 138 HIS i 194 ASN g 63 ASN g 101 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 141 HIS ** f 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 27 ASN e 55 ASN ** e 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN ** e 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 35 GLN ** A 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 41 ASN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 218 GLN G 33 ASN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** G 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 94 HIS ** j 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 GLN d 147 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 91 GLN k 225 ASN H 356 ASN ** H 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 370 ASN ** J 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 376 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 379 GLN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS K 238 ASN K 293 GLN L 103 GLN L 208 GLN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN M 377 GLN N 16 ASN N 34 GLN ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 326 HIS ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 401 ASN ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 54 GLN ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 346 ASN Q 420 ASN R 35 GLN ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 166 ASN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 321 GLN U 75 ASN ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 HIS V 279 HIS W 95 GLN W 135 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 766 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 931 GLN Z 958 ASN Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7452 moved from start: 0.6120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 108128 Z= 0.325 Angle : 0.683 15.349 146085 Z= 0.352 Chirality : 0.046 0.405 16606 Planarity : 0.005 0.076 18812 Dihedral : 4.193 39.641 14641 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 17.68 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.87 % Favored : 96.00 % Rotamer: Outliers : 4.79 % Allowed : 15.78 % Favored : 79.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.07), residues: 13400 helix: -0.76 (0.06), residues: 5764 sheet: -0.50 (0.11), residues: 1975 loop : -1.09 (0.08), residues: 5661 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP Q 396 HIS 0.013 0.001 HIS J 205 PHE 0.040 0.002 PHE H 389 TYR 0.037 0.002 TYR B 23 ARG 0.029 0.001 ARG O 58 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2711 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 558 poor density : 2153 time to evaluate : 9.227 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 89 TYR cc_start: 0.8433 (m-80) cc_final: 0.8068 (m-80) REVERT: 1 206 ILE cc_start: 0.9178 (tt) cc_final: 0.8683 (mp) REVERT: 2 47 THR cc_start: 0.7643 (p) cc_final: 0.7165 (p) REVERT: 2 98 TYR cc_start: 0.9038 (t80) cc_final: 0.8626 (t80) REVERT: 4 49 GLU cc_start: 0.7108 (pt0) cc_final: 0.6793 (pt0) REVERT: 4 82 SER cc_start: 0.9365 (m) cc_final: 0.8915 (t) REVERT: 4 167 GLU cc_start: 0.7899 (mm-30) cc_final: 0.6774 (mm-30) REVERT: 5 163 TYR cc_start: 0.8562 (t80) cc_final: 0.8361 (t80) REVERT: 5 172 MET cc_start: 0.8068 (ptm) cc_final: 0.7406 (ptm) REVERT: 6 71 MET cc_start: 0.7705 (OUTLIER) cc_final: 0.7487 (ttm) REVERT: 6 212 GLU cc_start: 0.8177 (mp0) cc_final: 0.7776 (mp0) REVERT: 6 222 GLU cc_start: 0.8537 (pt0) cc_final: 0.8274 (pt0) REVERT: 6 240 ARG cc_start: 0.7792 (OUTLIER) cc_final: 0.7454 (ppt170) REVERT: 7 135 GLN cc_start: 0.7965 (mp10) cc_final: 0.7655 (mp10) REVERT: 7 144 TRP cc_start: 0.8246 (m100) cc_final: 0.7882 (m100) REVERT: b 22 ILE cc_start: 0.9463 (pt) cc_final: 0.8908 (pt) REVERT: b 103 GLU cc_start: 0.8369 (mm-30) cc_final: 0.7965 (mm-30) REVERT: b 111 ASN cc_start: 0.8253 (m110) cc_final: 0.7933 (m110) REVERT: b 125 ASN cc_start: 0.7150 (OUTLIER) cc_final: 0.6294 (p0) REVERT: b 157 CYS cc_start: 0.8630 (t) cc_final: 0.8321 (t) REVERT: i 32 ILE cc_start: 0.9231 (pt) cc_final: 0.8796 (mp) REVERT: i 192 ILE cc_start: 0.9278 (mm) cc_final: 0.9029 (mm) REVERT: i 206 VAL cc_start: 0.9411 (t) cc_final: 0.9176 (m) REVERT: h 32 GLN cc_start: 0.8261 (mt0) cc_final: 0.7891 (mm-40) REVERT: h 39 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.8340 (mttm) REVERT: h 58 THR cc_start: 0.7998 (t) cc_final: 0.7795 (t) REVERT: h 59 ASP cc_start: 0.8307 (t0) cc_final: 0.8027 (t0) REVERT: h 69 TYR cc_start: 0.9261 (t80) cc_final: 0.8697 (t80) REVERT: h 131 ASP cc_start: 0.8415 (t0) cc_final: 0.8175 (t0) REVERT: h 194 GLU cc_start: 0.6938 (pp20) cc_final: 0.6655 (pp20) REVERT: g 22 THR cc_start: 0.8935 (m) cc_final: 0.8643 (p) REVERT: g 59 TYR cc_start: 0.8612 (t80) cc_final: 0.7954 (t80) REVERT: g 87 GLU cc_start: 0.8363 (tp30) cc_final: 0.7817 (tp30) REVERT: g 152 MET cc_start: 0.7566 (mtp) cc_final: 0.7324 (mtp) REVERT: f 198 LYS cc_start: 0.7945 (tttt) cc_final: 0.7517 (tptt) REVERT: e 47 ARG cc_start: 0.8800 (ttm170) cc_final: 0.8414 (ttm170) REVERT: e 79 ASP cc_start: 0.8929 (m-30) cc_final: 0.8690 (m-30) REVERT: e 94 TYR cc_start: 0.8732 (t80) cc_final: 0.8487 (t80) REVERT: e 151 GLU cc_start: 0.8205 (pm20) cc_final: 0.7796 (pm20) REVERT: a 218 TYR cc_start: 0.9062 (t80) cc_final: 0.8771 (t80) REVERT: a 250 MET cc_start: 0.7829 (OUTLIER) cc_final: 0.7553 (ttm) REVERT: A 183 GLU cc_start: 0.8256 (tp30) cc_final: 0.8050 (tp30) REVERT: B 1 MET cc_start: 0.6607 (OUTLIER) cc_final: 0.6335 (ttp) REVERT: B 22 ASP cc_start: 0.7401 (m-30) cc_final: 0.7064 (m-30) REVERT: B 34 SER cc_start: 0.9331 (p) cc_final: 0.9072 (m) REVERT: B 41 ASN cc_start: 0.8182 (t0) cc_final: 0.7842 (t0) REVERT: C 21 GLN cc_start: 0.8977 (mm-40) cc_final: 0.8774 (mm-40) REVERT: C 31 HIS cc_start: 0.8315 (OUTLIER) cc_final: 0.7897 (t-90) REVERT: C 49 GLU cc_start: 0.7492 (tp30) cc_final: 0.7287 (tp30) REVERT: D 75 PHE cc_start: 0.8236 (p90) cc_final: 0.7975 (p90) REVERT: D 200 LEU cc_start: 0.7844 (mt) cc_final: 0.7394 (mt) REVERT: E 114 GLN cc_start: 0.8610 (mm-40) cc_final: 0.7948 (tp-100) REVERT: E 122 ARG cc_start: 0.8327 (tpp-160) cc_final: 0.8119 (tpp-160) REVERT: E 215 ASN cc_start: 0.8353 (m-40) cc_final: 0.8019 (p0) REVERT: E 219 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8178 (mt) REVERT: F 100 ASN cc_start: 0.8883 (t0) cc_final: 0.8594 (t0) REVERT: F 148 GLN cc_start: 0.8229 (mt0) cc_final: 0.7981 (mt0) REVERT: F 202 ARG cc_start: 0.7070 (ttt90) cc_final: 0.6867 (mmm160) REVERT: G 57 LYS cc_start: 0.8653 (mmmt) cc_final: 0.8341 (mmtm) REVERT: j 37 ILE cc_start: 0.8845 (mt) cc_final: 0.8624 (mm) REVERT: j 63 LYS cc_start: 0.8709 (mmmm) cc_final: 0.8393 (tptp) REVERT: j 74 VAL cc_start: 0.8530 (p) cc_final: 0.8136 (p) REVERT: j 97 TYR cc_start: 0.8239 (OUTLIER) cc_final: 0.7971 (t80) REVERT: j 119 GLN cc_start: 0.8352 (tm-30) cc_final: 0.8109 (tm-30) REVERT: j 178 ARG cc_start: 0.6853 (mtp180) cc_final: 0.6652 (mtp85) REVERT: n 119 ARG cc_start: 0.7854 (mmt-90) cc_final: 0.7606 (mmt180) REVERT: n 213 THR cc_start: 0.7855 (m) cc_final: 0.7563 (p) REVERT: m 118 ASP cc_start: 0.7338 (m-30) cc_final: 0.7042 (m-30) REVERT: m 134 MET cc_start: 0.8003 (OUTLIER) cc_final: 0.7160 (mpp) REVERT: l 82 ARG cc_start: 0.8072 (tpp-160) cc_final: 0.7728 (tpp-160) REVERT: l 121 GLN cc_start: 0.8149 (tt0) cc_final: 0.7568 (mm-40) REVERT: l 146 GLU cc_start: 0.7726 (tm-30) cc_final: 0.7012 (tm-30) REVERT: l 148 GLN cc_start: 0.7890 (mp10) cc_final: 0.7296 (mp10) REVERT: k 8 TYR cc_start: 0.8005 (m-80) cc_final: 0.7781 (m-10) REVERT: k 11 SER cc_start: 0.8914 (m) cc_final: 0.8494 (p) REVERT: k 95 GLU cc_start: 0.7453 (mm-30) cc_final: 0.6952 (tp30) REVERT: H 176 VAL cc_start: 0.8814 (OUTLIER) cc_final: 0.8551 (p) REVERT: H 256 LYS cc_start: 0.3337 (OUTLIER) cc_final: 0.1921 (pttm) REVERT: H 335 GLU cc_start: 0.8451 (tp30) cc_final: 0.8144 (tp30) REVERT: H 339 GLN cc_start: 0.8048 (mm-40) cc_final: 0.7790 (mm-40) REVERT: H 362 ASP cc_start: 0.7502 (t0) cc_final: 0.7252 (t0) REVERT: H 452 SER cc_start: 0.7761 (m) cc_final: 0.7500 (p) REVERT: H 456 LYS cc_start: 0.8381 (mmtm) cc_final: 0.8007 (pptt) REVERT: I 121 THR cc_start: 0.8331 (m) cc_final: 0.7813 (p) REVERT: I 192 GLN cc_start: 0.7414 (OUTLIER) cc_final: 0.6982 (pm20) REVERT: I 193 GLU cc_start: 0.8196 (mp0) cc_final: 0.7544 (mp0) REVERT: I 259 ASP cc_start: 0.8042 (m-30) cc_final: 0.7804 (m-30) REVERT: I 285 ASP cc_start: 0.5817 (t0) cc_final: 0.5465 (m-30) REVERT: I 314 ASP cc_start: 0.5251 (t0) cc_final: 0.3655 (m-30) REVERT: I 330 LYS cc_start: 0.7995 (ptmt) cc_final: 0.7743 (ptpt) REVERT: J 42 ARG cc_start: 0.8235 (ttm110) cc_final: 0.7746 (ttm110) REVERT: J 56 ARG cc_start: 0.7567 (mmp80) cc_final: 0.6356 (ttm-80) REVERT: J 58 ILE cc_start: 0.7763 (tp) cc_final: 0.7286 (tp) REVERT: J 71 TYR cc_start: 0.8172 (m-80) cc_final: 0.7762 (m-80) REVERT: J 107 LEU cc_start: 0.8779 (mt) cc_final: 0.7894 (pp) REVERT: J 108 LYS cc_start: 0.7788 (mptt) cc_final: 0.7378 (mmtm) REVERT: J 121 MET cc_start: 0.7551 (mmm) cc_final: 0.7094 (mmm) REVERT: J 138 MET cc_start: 0.5772 (OUTLIER) cc_final: 0.4230 (ppp) REVERT: J 188 TYR cc_start: 0.6202 (m-80) cc_final: 0.5785 (m-80) REVERT: J 272 MET cc_start: 0.7789 (mmm) cc_final: 0.7455 (mpp) REVERT: K 79 LEU cc_start: 0.7889 (tp) cc_final: 0.7423 (pp) REVERT: K 84 GLU cc_start: 0.6890 (mt-10) cc_final: 0.6616 (mt-10) REVERT: K 221 MET cc_start: 0.8436 (mmp) cc_final: 0.8209 (mmt) REVERT: K 236 ARG cc_start: 0.8289 (ptt-90) cc_final: 0.7993 (ptt90) REVERT: K 306 PHE cc_start: 0.7427 (m-80) cc_final: 0.7213 (m-80) REVERT: L 96 LYS cc_start: 0.8688 (mttt) cc_final: 0.8145 (mtmm) REVERT: L 109 MET cc_start: 0.7089 (mpp) cc_final: 0.6837 (ptp) REVERT: L 221 TYR cc_start: 0.9114 (p90) cc_final: 0.8568 (p90) REVERT: L 302 GLN cc_start: 0.8180 (tp-100) cc_final: 0.7652 (mp10) REVERT: L 391 ILE cc_start: 0.9237 (mm) cc_final: 0.8944 (mm) REVERT: L 393 ASN cc_start: 0.8905 (t0) cc_final: 0.8643 (m-40) REVERT: M 67 GLU cc_start: 0.8463 (mm-30) cc_final: 0.8084 (tm-30) REVERT: M 210 MET cc_start: 0.8030 (ttm) cc_final: 0.7594 (ttm) REVERT: M 305 MET cc_start: 0.8160 (ttp) cc_final: 0.7710 (ttp) REVERT: M 307 GLU cc_start: 0.7525 (tp30) cc_final: 0.7170 (tp30) REVERT: M 334 ASP cc_start: 0.8413 (t0) cc_final: 0.7953 (t0) REVERT: M 417 GLU cc_start: 0.7963 (tm-30) cc_final: 0.7540 (tm-30) REVERT: N 22 THR cc_start: 0.8950 (m) cc_final: 0.8726 (p) REVERT: N 35 LEU cc_start: 0.8342 (mt) cc_final: 0.7996 (mt) REVERT: N 42 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8639 (mp0) REVERT: N 175 ASP cc_start: 0.6756 (m-30) cc_final: 0.6201 (p0) REVERT: N 242 PHE cc_start: 0.7214 (m-80) cc_final: 0.6483 (t80) REVERT: N 267 GLN cc_start: 0.7234 (tp40) cc_final: 0.6634 (tm-30) REVERT: N 287 LEU cc_start: 0.6505 (OUTLIER) cc_final: 0.6238 (mm) REVERT: N 299 TYR cc_start: 0.6933 (m-80) cc_final: 0.6575 (m-10) REVERT: N 381 GLU cc_start: 0.7429 (mm-30) cc_final: 0.7195 (tp30) REVERT: N 498 ILE cc_start: 0.6351 (mt) cc_final: 0.6134 (mt) REVERT: N 577 SER cc_start: 0.8364 (t) cc_final: 0.7919 (p) REVERT: N 638 ILE cc_start: 0.7476 (mp) cc_final: 0.6678 (mp) REVERT: O 16 MET cc_start: 0.5834 (tpt) cc_final: 0.5394 (ptt) REVERT: O 70 TYR cc_start: 0.4688 (OUTLIER) cc_final: 0.4138 (m-80) REVERT: O 239 MET cc_start: 0.6993 (pmm) cc_final: 0.6104 (pmm) REVERT: O 307 MET cc_start: 0.7489 (tmm) cc_final: 0.7038 (tmm) REVERT: O 367 LYS cc_start: 0.7701 (ttpp) cc_final: 0.7461 (tptp) REVERT: P 32 CYS cc_start: 0.6282 (m) cc_final: 0.5855 (t) REVERT: P 44 LYS cc_start: 0.8378 (mptt) cc_final: 0.8096 (mmtm) REVERT: P 101 MET cc_start: 0.6040 (OUTLIER) cc_final: 0.5337 (tpt) REVERT: P 150 GLU cc_start: 0.7347 (mt-10) cc_final: 0.6698 (pt0) REVERT: P 232 ARG cc_start: 0.8002 (OUTLIER) cc_final: 0.7407 (tpp80) REVERT: P 243 GLU cc_start: 0.8422 (tt0) cc_final: 0.8043 (tm-30) REVERT: P 267 PHE cc_start: 0.6401 (m-10) cc_final: 0.5681 (m-80) REVERT: P 297 GLU cc_start: 0.5678 (tm-30) cc_final: 0.5466 (tm-30) REVERT: P 357 TYR cc_start: 0.7238 (m-80) cc_final: 0.6892 (m-80) REVERT: P 359 ARG cc_start: 0.7719 (ptp90) cc_final: 0.7234 (ptp90) REVERT: P 366 ASN cc_start: 0.8037 (m-40) cc_final: 0.7798 (m-40) REVERT: P 367 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7961 (pt0) REVERT: P 442 LEU cc_start: 0.7849 (tp) cc_final: 0.7632 (mt) REVERT: Q 30 LEU cc_start: 0.6975 (mt) cc_final: 0.6733 (mp) REVERT: Q 68 MET cc_start: 0.3355 (tpp) cc_final: 0.3019 (tpp) REVERT: Q 86 MET cc_start: 0.6316 (mmp) cc_final: 0.5892 (tpp) REVERT: Q 102 GLU cc_start: 0.8797 (tp30) cc_final: 0.8230 (tm-30) REVERT: Q 112 ASP cc_start: 0.8060 (m-30) cc_final: 0.7237 (t0) REVERT: Q 115 ILE cc_start: 0.9173 (mt) cc_final: 0.8794 (pt) REVERT: Q 272 LEU cc_start: 0.8439 (mt) cc_final: 0.7989 (mt) REVERT: Q 304 GLU cc_start: 0.8960 (mt-10) cc_final: 0.8443 (tp30) REVERT: Q 424 ASP cc_start: 0.9146 (m-30) cc_final: 0.8886 (m-30) REVERT: R 31 PHE cc_start: 0.7699 (t80) cc_final: 0.7484 (t80) REVERT: R 63 TYR cc_start: 0.6397 (t80) cc_final: 0.6107 (t80) REVERT: R 211 LYS cc_start: 0.8963 (mttm) cc_final: 0.8723 (ttpt) REVERT: R 230 LEU cc_start: 0.9201 (mp) cc_final: 0.8860 (mt) REVERT: R 265 ASP cc_start: 0.7994 (m-30) cc_final: 0.7618 (m-30) REVERT: R 319 CYS cc_start: 0.7269 (m) cc_final: 0.7064 (m) REVERT: R 329 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.8083 (m-10) REVERT: R 381 ILE cc_start: 0.8924 (mt) cc_final: 0.8509 (mt) REVERT: S 147 TRP cc_start: 0.7999 (t60) cc_final: 0.7755 (t60) REVERT: S 378 GLN cc_start: 0.7309 (mm110) cc_final: 0.6582 (tp-100) REVERT: S 388 ILE cc_start: 0.8564 (OUTLIER) cc_final: 0.8137 (tp) REVERT: S 479 MET cc_start: 0.3584 (tmm) cc_final: 0.3378 (tmm) REVERT: T 19 ASP cc_start: 0.7686 (t0) cc_final: 0.7406 (t0) REVERT: T 140 SER cc_start: 0.7645 (p) cc_final: 0.7042 (t) REVERT: T 150 ARG cc_start: 0.7850 (tpp80) cc_final: 0.7503 (tpm170) REVERT: T 169 GLN cc_start: 0.5426 (mm-40) cc_final: 0.5013 (pm20) REVERT: T 218 GLU cc_start: 0.7900 (pt0) cc_final: 0.7671 (mt-10) REVERT: T 250 MET cc_start: 0.3945 (mmm) cc_final: 0.3704 (mmm) REVERT: U 60 GLU cc_start: 0.7147 (mt-10) cc_final: 0.6884 (mm-30) REVERT: U 205 LYS cc_start: 0.9254 (mttt) cc_final: 0.8777 (pttp) REVERT: U 274 MET cc_start: 0.6132 (mtm) cc_final: 0.5889 (mtp) REVERT: U 288 PHE cc_start: 0.7438 (m-80) cc_final: 0.6643 (m-80) REVERT: U 294 ASN cc_start: 0.8835 (m-40) cc_final: 0.7943 (t0) REVERT: V 47 MET cc_start: 0.5667 (mmp) cc_final: 0.4770 (tpp) REVERT: V 50 MET cc_start: 0.7774 (ptm) cc_final: 0.7488 (ptt) REVERT: V 52 LEU cc_start: 0.7598 (OUTLIER) cc_final: 0.7087 (mt) REVERT: V 73 GLN cc_start: 0.7010 (tp40) cc_final: 0.6105 (tp40) REVERT: V 263 GLU cc_start: 0.8714 (tp30) cc_final: 0.8054 (tm-30) REVERT: V 264 GLU cc_start: 0.7372 (tt0) cc_final: 0.6346 (mm-30) REVERT: V 286 GLU cc_start: 0.7188 (tm-30) cc_final: 0.6946 (tm-30) REVERT: W 69 PHE cc_start: 0.7063 (p90) cc_final: 0.6770 (p90) REVERT: W 87 MET cc_start: 0.7009 (mmm) cc_final: 0.6780 (mtt) REVERT: W 183 GLU cc_start: 0.6044 (tm-30) cc_final: 0.5816 (tm-30) REVERT: Z 157 LEU cc_start: 0.8718 (mt) cc_final: 0.7984 (mt) REVERT: Z 322 GLU cc_start: 0.1790 (mt-10) cc_final: 0.1217 (mp0) REVERT: Z 359 LYS cc_start: 0.7510 (tttm) cc_final: 0.7154 (pttm) REVERT: Z 366 LYS cc_start: 0.6796 (mptt) cc_final: 0.6536 (tptt) REVERT: Z 547 MET cc_start: 0.5540 (mmm) cc_final: 0.5074 (mtp) REVERT: Z 615 LEU cc_start: 0.8392 (mt) cc_final: 0.8183 (mt) REVERT: Z 780 MET cc_start: 0.6222 (mtt) cc_final: 0.5832 (mpp) REVERT: Z 848 THR cc_start: 0.8195 (m) cc_final: 0.7236 (p) REVERT: Z 852 GLN cc_start: 0.7431 (tt0) cc_final: 0.6992 (mt0) REVERT: Z 864 MET cc_start: 0.7055 (tmm) cc_final: 0.6540 (tmm) REVERT: Z 874 ASN cc_start: 0.5612 (m-40) cc_final: 0.4214 (p0) REVERT: Z 875 LYS cc_start: 0.5547 (mtpp) cc_final: 0.5145 (mtpp) outliers start: 558 outliers final: 369 residues processed: 2503 average time/residue: 0.8692 time to fit residues: 3788.1233 Evaluate side-chains 2205 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1814 time to evaluate : 9.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 70 ASP Chi-restraints excluded: chain 1 residue 91 THR Chi-restraints excluded: chain 1 residue 104 LEU Chi-restraints excluded: chain 1 residue 107 GLU Chi-restraints excluded: chain 1 residue 109 LYS Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 170 THR Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 50 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 85 THR Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 3 residue 19 ASP Chi-restraints excluded: chain 3 residue 23 ILE Chi-restraints excluded: chain 3 residue 45 HIS Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 58 THR Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 4 ILE Chi-restraints excluded: chain 4 residue 26 SER Chi-restraints excluded: chain 4 residue 44 MET Chi-restraints excluded: chain 4 residue 53 THR Chi-restraints excluded: chain 4 residue 90 LYS Chi-restraints excluded: chain 4 residue 99 GLN Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 4 residue 120 ASP Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 165 VAL Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 96 THR Chi-restraints excluded: chain 5 residue 120 MET Chi-restraints excluded: chain 5 residue 138 CYS Chi-restraints excluded: chain 5 residue 192 SER Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 5 residue 278 GLU Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 6 residue 46 THR Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 89 ASN Chi-restraints excluded: chain 6 residue 240 ARG Chi-restraints excluded: chain 7 residue 42 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 82 THR Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain 7 residue 91 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 LEU Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 263 THR Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 58 ASP Chi-restraints excluded: chain b residue 62 CYS Chi-restraints excluded: chain b residue 88 GLN Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 125 ASN Chi-restraints excluded: chain b residue 170 THR Chi-restraints excluded: chain b residue 191 VAL Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain i residue 58 LYS Chi-restraints excluded: chain i residue 80 ASP Chi-restraints excluded: chain i residue 106 VAL Chi-restraints excluded: chain i residue 107 SER Chi-restraints excluded: chain i residue 109 LEU Chi-restraints excluded: chain i residue 123 ILE Chi-restraints excluded: chain i residue 135 THR Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 201 ASN Chi-restraints excluded: chain i residue 203 ASP Chi-restraints excluded: chain h residue 11 ILE Chi-restraints excluded: chain h residue 23 ILE Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 70 LYS Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain h residue 196 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 35 THR Chi-restraints excluded: chain g residue 54 VAL Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 105 THR Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 THR Chi-restraints excluded: chain e residue 46 THR Chi-restraints excluded: chain e residue 55 ASN Chi-restraints excluded: chain e residue 128 THR Chi-restraints excluded: chain e residue 223 ILE Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 120 LEU Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 145 ASN Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 183 MET Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain a residue 250 MET Chi-restraints excluded: chain A residue 38 THR Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 92 ASN Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 169 THR Chi-restraints excluded: chain A residue 184 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 198 SER Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 3 ASP Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 65 SER Chi-restraints excluded: chain B residue 78 MET Chi-restraints excluded: chain B residue 82 TYR Chi-restraints excluded: chain B residue 140 ASP Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 168 ASN Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain D residue 27 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 119 ARG Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 116 VAL Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 184 LEU Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 246 LYS Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 113 CYS Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 205 SER Chi-restraints excluded: chain F residue 226 ASP Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain c residue 42 SER Chi-restraints excluded: chain c residue 68 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 164 VAL Chi-restraints excluded: chain j residue 28 VAL Chi-restraints excluded: chain j residue 64 VAL Chi-restraints excluded: chain j residue 81 ASP Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 162 THR Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 213 ILE Chi-restraints excluded: chain d residue 19 LEU Chi-restraints excluded: chain d residue 29 ILE Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 77 VAL Chi-restraints excluded: chain d residue 120 GLN Chi-restraints excluded: chain d residue 148 LEU Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain d residue 229 ILE Chi-restraints excluded: chain n residue 17 ILE Chi-restraints excluded: chain n residue 43 VAL Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 106 VAL Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 12 VAL Chi-restraints excluded: chain m residue 15 PHE Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 36 THR Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 51 GLU Chi-restraints excluded: chain m residue 55 THR Chi-restraints excluded: chain m residue 61 SER Chi-restraints excluded: chain m residue 111 SER Chi-restraints excluded: chain m residue 134 MET Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 73 SER Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 139 LYS Chi-restraints excluded: chain l residue 164 ARG Chi-restraints excluded: chain k residue 18 ASP Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 94 GLU Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain k residue 136 THR Chi-restraints excluded: chain H residue 99 VAL Chi-restraints excluded: chain H residue 164 SER Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 355 THR Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 149 LEU Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 192 GLN Chi-restraints excluded: chain I residue 311 ASN Chi-restraints excluded: chain I residue 322 VAL Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 138 MET Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 170 HIS Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 268 VAL Chi-restraints excluded: chain J residue 299 ILE Chi-restraints excluded: chain J residue 305 LEU Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain J residue 327 ILE Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 119 VAL Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 203 ILE Chi-restraints excluded: chain K residue 204 ASP Chi-restraints excluded: chain K residue 330 ARG Chi-restraints excluded: chain K residue 355 THR Chi-restraints excluded: chain K residue 392 LEU Chi-restraints excluded: chain K residue 398 ASN Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 146 VAL Chi-restraints excluded: chain L residue 148 LEU Chi-restraints excluded: chain L residue 186 LEU Chi-restraints excluded: chain L residue 187 THR Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 145 LEU Chi-restraints excluded: chain M residue 165 SER Chi-restraints excluded: chain M residue 193 LEU Chi-restraints excluded: chain M residue 201 MET Chi-restraints excluded: chain M residue 220 MET Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 317 SER Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 141 ILE Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 165 ILE Chi-restraints excluded: chain N residue 287 LEU Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 513 ILE Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 537 THR Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 555 ILE Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 82 LEU Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 236 HIS Chi-restraints excluded: chain O residue 341 ILE Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 103 TYR Chi-restraints excluded: chain P residue 117 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 220 TYR Chi-restraints excluded: chain P residue 227 ILE Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 367 GLU Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 180 LEU Chi-restraints excluded: chain Q residue 237 SER Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 386 PHE Chi-restraints excluded: chain R residue 185 LEU Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 287 GLN Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 352 SER Chi-restraints excluded: chain R residue 364 LEU Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain R residue 387 ILE Chi-restraints excluded: chain S residue 142 VAL Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 402 ILE Chi-restraints excluded: chain S residue 404 LEU Chi-restraints excluded: chain S residue 409 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 7 LEU Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 130 ASP Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 188 GLU Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain U residue 9 THR Chi-restraints excluded: chain U residue 15 LEU Chi-restraints excluded: chain U residue 43 SER Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 123 VAL Chi-restraints excluded: chain U residue 171 VAL Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 290 ASP Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 262 THR Chi-restraints excluded: chain W residue 144 PHE Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Y residue 84 TYR Chi-restraints excluded: chain Z residue 114 SER Chi-restraints excluded: chain Z residue 206 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 292 ASP Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 471 LEU Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 751 ASP Chi-restraints excluded: chain Z residue 760 HIS Chi-restraints excluded: chain Z residue 766 HIS Chi-restraints excluded: chain Z residue 809 MET Chi-restraints excluded: chain Z residue 817 LEU Chi-restraints excluded: chain Z residue 926 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1199 optimal weight: 0.9990 chunk 913 optimal weight: 2.9990 chunk 630 optimal weight: 10.0000 chunk 134 optimal weight: 0.8980 chunk 579 optimal weight: 9.9990 chunk 815 optimal weight: 4.9990 chunk 1218 optimal weight: 5.9990 chunk 1290 optimal weight: 8.9990 chunk 636 optimal weight: 5.9990 chunk 1155 optimal weight: 9.9990 chunk 347 optimal weight: 0.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 160 ASN ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 86 GLN 2 115 HIS ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 51 ASN 7 107 ASN ** 7 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 176 HIS ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 89 GLN g 101 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN a 264 GLN ** A 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 184 ASN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 100 ASN F 4 ASN ** F 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 ASN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 127 ASN G 225 ASN ** j 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 120 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 73 HIS ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 90 GLN H 356 ASN ** H 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN I 311 ASN I 312 GLN I 370 ASN ** J 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 376 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 379 GLN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 311 GLN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 16 ASN N 34 GLN ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 425 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 674 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 679 ASN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 206 GLN ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 450 ASN T 165 GLN U 75 ASN U 142 GLN ** V 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 HIS V 279 HIS V 291 ASN W 103 ASN W 135 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 105 ASN Z 405 ASN ** Z 766 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 958 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 moved from start: 0.6795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 108128 Z= 0.275 Angle : 0.637 13.692 146085 Z= 0.326 Chirality : 0.045 0.413 16606 Planarity : 0.004 0.071 18812 Dihedral : 4.276 38.090 14641 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 16.97 Ramachandran Plot: Outliers : 0.14 % Allowed : 3.77 % Favored : 96.09 % Rotamer: Outliers : 4.93 % Allowed : 16.60 % Favored : 78.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.12 (0.07), residues: 13400 helix: -0.40 (0.07), residues: 5799 sheet: -0.52 (0.11), residues: 1969 loop : -1.04 (0.08), residues: 5632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP Q 396 HIS 0.032 0.001 HIS V 190 PHE 0.049 0.002 PHE N 213 TYR 0.032 0.002 TYR h 103 ARG 0.009 0.001 ARG 3 80 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2573 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 574 poor density : 1999 time to evaluate : 9.415 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 89 TYR cc_start: 0.8433 (m-80) cc_final: 0.7989 (m-10) REVERT: 1 206 ILE cc_start: 0.9074 (tt) cc_final: 0.8442 (mp) REVERT: 2 47 THR cc_start: 0.7718 (p) cc_final: 0.7245 (p) REVERT: 2 70 ILE cc_start: 0.8513 (mt) cc_final: 0.8215 (mt) REVERT: 2 98 TYR cc_start: 0.9014 (t80) cc_final: 0.8721 (t80) REVERT: 2 236 ARG cc_start: 0.8705 (mtm-85) cc_final: 0.8362 (mtm-85) REVERT: 4 82 SER cc_start: 0.9359 (m) cc_final: 0.8870 (t) REVERT: 4 107 TYR cc_start: 0.8947 (OUTLIER) cc_final: 0.7932 (m-80) REVERT: 5 163 TYR cc_start: 0.8577 (t80) cc_final: 0.8059 (t80) REVERT: 5 164 GLN cc_start: 0.8502 (tm-30) cc_final: 0.8216 (tm-30) REVERT: 5 172 MET cc_start: 0.8086 (ptm) cc_final: 0.7727 (ptm) REVERT: 5 270 GLU cc_start: 0.7739 (mp0) cc_final: 0.7272 (mm-30) REVERT: 6 71 MET cc_start: 0.7695 (OUTLIER) cc_final: 0.7459 (ttm) REVERT: 7 127 GLU cc_start: 0.8917 (tp30) cc_final: 0.8618 (tp30) REVERT: 7 144 TRP cc_start: 0.8231 (m100) cc_final: 0.7986 (m100) REVERT: b 22 ILE cc_start: 0.9304 (pt) cc_final: 0.8670 (pt) REVERT: b 111 ASN cc_start: 0.8449 (m110) cc_final: 0.8123 (m110) REVERT: b 157 CYS cc_start: 0.8633 (t) cc_final: 0.8234 (t) REVERT: i 32 ILE cc_start: 0.9193 (pt) cc_final: 0.8598 (mt) REVERT: i 189 GLN cc_start: 0.8347 (tp-100) cc_final: 0.8130 (tp-100) REVERT: i 192 ILE cc_start: 0.9322 (mm) cc_final: 0.9046 (mm) REVERT: h 32 GLN cc_start: 0.8303 (mt0) cc_final: 0.7941 (mm-40) REVERT: h 58 THR cc_start: 0.8036 (t) cc_final: 0.7830 (t) REVERT: h 69 TYR cc_start: 0.9248 (t80) cc_final: 0.8800 (t80) REVERT: g 2 ASP cc_start: 0.7677 (p0) cc_final: 0.7364 (p0) REVERT: g 22 THR cc_start: 0.8973 (m) cc_final: 0.8764 (p) REVERT: g 59 TYR cc_start: 0.8262 (t80) cc_final: 0.7681 (t80) REVERT: g 87 GLU cc_start: 0.8433 (tp30) cc_final: 0.7898 (tp30) REVERT: g 152 MET cc_start: 0.7478 (mtp) cc_final: 0.7229 (mtp) REVERT: f 198 LYS cc_start: 0.8054 (tttt) cc_final: 0.7633 (tptt) REVERT: e 71 MET cc_start: 0.8173 (OUTLIER) cc_final: 0.7895 (ttm) REVERT: e 94 TYR cc_start: 0.8812 (t80) cc_final: 0.8533 (t80) REVERT: e 122 PHE cc_start: 0.7386 (OUTLIER) cc_final: 0.7113 (t80) REVERT: e 151 GLU cc_start: 0.8217 (pm20) cc_final: 0.7797 (pm20) REVERT: e 166 MET cc_start: 0.8172 (mmm) cc_final: 0.7937 (mmm) REVERT: a 214 MET cc_start: 0.9043 (mmm) cc_final: 0.8807 (mmm) REVERT: a 218 TYR cc_start: 0.9052 (t80) cc_final: 0.8806 (t80) REVERT: a 250 MET cc_start: 0.7978 (mtm) cc_final: 0.7737 (ttm) REVERT: A 156 LYS cc_start: 0.9044 (ttpp) cc_final: 0.8829 (ttmm) REVERT: A 158 ASP cc_start: 0.7698 (p0) cc_final: 0.7246 (m-30) REVERT: B 34 SER cc_start: 0.9387 (p) cc_final: 0.9149 (m) REVERT: B 41 ASN cc_start: 0.8304 (t0) cc_final: 0.7880 (t0) REVERT: B 205 ASN cc_start: 0.7992 (p0) cc_final: 0.7536 (p0) REVERT: B 246 ARG cc_start: 0.7088 (ttm-80) cc_final: 0.6783 (ttm-80) REVERT: C 31 HIS cc_start: 0.8314 (OUTLIER) cc_final: 0.7920 (t-90) REVERT: C 49 GLU cc_start: 0.7553 (tp30) cc_final: 0.7213 (tp30) REVERT: D 24 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8696 (mm) REVERT: D 102 ASP cc_start: 0.7776 (t0) cc_final: 0.7461 (m-30) REVERT: D 200 LEU cc_start: 0.7863 (mt) cc_final: 0.7427 (mt) REVERT: E 78 MET cc_start: 0.8286 (OUTLIER) cc_final: 0.7936 (tpp) REVERT: E 114 GLN cc_start: 0.8633 (mm-40) cc_final: 0.8176 (tp-100) REVERT: E 225 GLN cc_start: 0.8206 (OUTLIER) cc_final: 0.7404 (pm20) REVERT: F 100 ASN cc_start: 0.8858 (t0) cc_final: 0.8586 (t0) REVERT: F 202 ARG cc_start: 0.7223 (ttt90) cc_final: 0.6989 (mmm160) REVERT: G 57 LYS cc_start: 0.8668 (mmmt) cc_final: 0.8395 (mmtm) REVERT: j 97 TYR cc_start: 0.8338 (OUTLIER) cc_final: 0.7792 (t80) REVERT: j 119 GLN cc_start: 0.8542 (tm-30) cc_final: 0.8316 (tm-30) REVERT: n 111 ARG cc_start: 0.8561 (mtm110) cc_final: 0.8113 (ttm170) REVERT: n 119 ARG cc_start: 0.8007 (mmt-90) cc_final: 0.7713 (mmt180) REVERT: n 172 ARG cc_start: 0.7528 (mtm180) cc_final: 0.7323 (mtp180) REVERT: n 194 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8195 (tp) REVERT: n 213 THR cc_start: 0.7999 (m) cc_final: 0.7659 (p) REVERT: m 134 MET cc_start: 0.8132 (tpp) cc_final: 0.7383 (mpp) REVERT: l 60 GLN cc_start: 0.8300 (pm20) cc_final: 0.7571 (pp30) REVERT: l 82 ARG cc_start: 0.8039 (tpp-160) cc_final: 0.7669 (tpp-160) REVERT: l 121 GLN cc_start: 0.8271 (tt0) cc_final: 0.7844 (mm-40) REVERT: l 146 GLU cc_start: 0.7774 (tm-30) cc_final: 0.6843 (tm-30) REVERT: l 148 GLN cc_start: 0.7951 (mp10) cc_final: 0.7227 (mp10) REVERT: l 164 ARG cc_start: 0.8457 (OUTLIER) cc_final: 0.8219 (mtm110) REVERT: k 8 TYR cc_start: 0.8081 (m-80) cc_final: 0.7822 (m-10) REVERT: k 11 SER cc_start: 0.9014 (m) cc_final: 0.8703 (p) REVERT: k 22 PHE cc_start: 0.6441 (m-80) cc_final: 0.6152 (m-80) REVERT: k 95 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7395 (mm-30) REVERT: k 114 ASP cc_start: 0.8861 (t70) cc_final: 0.8210 (t0) REVERT: H 210 ASP cc_start: 0.6172 (m-30) cc_final: 0.5885 (m-30) REVERT: H 256 LYS cc_start: 0.3478 (OUTLIER) cc_final: 0.2424 (pttm) REVERT: H 290 MET cc_start: 0.7863 (mmm) cc_final: 0.7625 (mmm) REVERT: H 335 GLU cc_start: 0.8449 (tp30) cc_final: 0.8206 (tp30) REVERT: H 341 ASP cc_start: 0.7278 (t0) cc_final: 0.6914 (p0) REVERT: I 121 THR cc_start: 0.8616 (m) cc_final: 0.8225 (p) REVERT: I 154 MET cc_start: 0.8140 (ttt) cc_final: 0.7814 (ttm) REVERT: I 192 GLN cc_start: 0.7570 (OUTLIER) cc_final: 0.7170 (pm20) REVERT: I 193 GLU cc_start: 0.8260 (mp0) cc_final: 0.7634 (mp0) REVERT: I 289 THR cc_start: 0.5437 (OUTLIER) cc_final: 0.5169 (m) REVERT: I 302 ILE cc_start: 0.7067 (mm) cc_final: 0.6615 (tp) REVERT: I 314 ASP cc_start: 0.5471 (t0) cc_final: 0.4016 (m-30) REVERT: I 335 ASP cc_start: 0.7458 (OUTLIER) cc_final: 0.7249 (p0) REVERT: J 42 ARG cc_start: 0.8274 (ttm110) cc_final: 0.7910 (ttm110) REVERT: J 93 LYS cc_start: 0.7762 (OUTLIER) cc_final: 0.7516 (mtpp) REVERT: J 107 LEU cc_start: 0.8876 (mt) cc_final: 0.8026 (pp) REVERT: J 108 LYS cc_start: 0.7968 (mptt) cc_final: 0.7720 (mmtm) REVERT: J 121 MET cc_start: 0.7286 (mmm) cc_final: 0.6942 (mmm) REVERT: J 138 MET cc_start: 0.5875 (OUTLIER) cc_final: 0.3927 (ppp) REVERT: K 79 LEU cc_start: 0.8076 (tp) cc_final: 0.7393 (pp) REVERT: K 100 LEU cc_start: 0.7767 (mt) cc_final: 0.7037 (mt) REVERT: K 101 GLU cc_start: 0.7606 (tt0) cc_final: 0.7024 (pm20) REVERT: K 197 LEU cc_start: 0.8951 (mt) cc_final: 0.8478 (tp) REVERT: K 221 MET cc_start: 0.8759 (mmp) cc_final: 0.8515 (mmt) REVERT: K 236 ARG cc_start: 0.8290 (ptt-90) cc_final: 0.7607 (ptt90) REVERT: K 306 PHE cc_start: 0.7526 (m-80) cc_final: 0.7080 (m-80) REVERT: L 96 LYS cc_start: 0.8611 (mttt) cc_final: 0.8250 (mmmm) REVERT: L 110 LYS cc_start: 0.7611 (mtmt) cc_final: 0.7392 (mttt) REVERT: L 221 TYR cc_start: 0.9156 (p90) cc_final: 0.8759 (p90) REVERT: L 302 GLN cc_start: 0.8164 (tp-100) cc_final: 0.7768 (mp10) REVERT: L 313 ASP cc_start: 0.6062 (t70) cc_final: 0.5835 (t70) REVERT: L 376 PHE cc_start: 0.8053 (m-80) cc_final: 0.7812 (m-80) REVERT: L 391 ILE cc_start: 0.9206 (mm) cc_final: 0.8899 (mm) REVERT: L 415 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8665 (tt) REVERT: M 60 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7475 (tp30) REVERT: M 67 GLU cc_start: 0.8497 (mm-30) cc_final: 0.8146 (tm-30) REVERT: M 210 MET cc_start: 0.8069 (ttm) cc_final: 0.7637 (ttm) REVERT: M 258 GLU cc_start: 0.8054 (tp30) cc_final: 0.7263 (tm-30) REVERT: M 282 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7576 (mm-30) REVERT: M 417 GLU cc_start: 0.7896 (tm-30) cc_final: 0.7502 (tm-30) REVERT: N 35 LEU cc_start: 0.8431 (mt) cc_final: 0.8153 (mt) REVERT: N 42 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8505 (mp0) REVERT: N 267 GLN cc_start: 0.7387 (tp40) cc_final: 0.6785 (tm-30) REVERT: N 287 LEU cc_start: 0.5408 (OUTLIER) cc_final: 0.5092 (mm) REVERT: N 299 TYR cc_start: 0.6932 (m-80) cc_final: 0.6538 (m-10) REVERT: N 315 ASN cc_start: 0.7512 (m-40) cc_final: 0.7193 (m110) REVERT: N 381 GLU cc_start: 0.7635 (mm-30) cc_final: 0.7296 (tp30) REVERT: N 577 SER cc_start: 0.8309 (t) cc_final: 0.7828 (p) REVERT: N 674 GLN cc_start: 0.6457 (pt0) cc_final: 0.5578 (pm20) REVERT: N 679 ASN cc_start: 0.6387 (OUTLIER) cc_final: 0.5583 (m-40) REVERT: O 70 TYR cc_start: 0.4833 (OUTLIER) cc_final: 0.4068 (m-80) REVERT: O 132 GLU cc_start: 0.7523 (mm-30) cc_final: 0.7296 (mm-30) REVERT: O 239 MET cc_start: 0.6890 (pmm) cc_final: 0.6605 (pmm) REVERT: O 252 PHE cc_start: 0.7851 (m-80) cc_final: 0.7486 (m-80) REVERT: O 284 GLU cc_start: 0.7125 (OUTLIER) cc_final: 0.6891 (pm20) REVERT: O 307 MET cc_start: 0.7714 (tmm) cc_final: 0.7377 (tmm) REVERT: O 367 LYS cc_start: 0.7632 (ttpp) cc_final: 0.7391 (tptp) REVERT: P 32 CYS cc_start: 0.6901 (m) cc_final: 0.6282 (t) REVERT: P 101 MET cc_start: 0.6261 (OUTLIER) cc_final: 0.5709 (tpt) REVERT: P 150 GLU cc_start: 0.7380 (mt-10) cc_final: 0.6968 (tt0) REVERT: P 232 ARG cc_start: 0.8083 (OUTLIER) cc_final: 0.7393 (tpp80) REVERT: P 263 HIS cc_start: 0.1980 (OUTLIER) cc_final: 0.1753 (t70) REVERT: P 267 PHE cc_start: 0.7007 (m-10) cc_final: 0.6028 (m-80) REVERT: P 297 GLU cc_start: 0.5777 (tm-30) cc_final: 0.5513 (tm-30) REVERT: P 357 TYR cc_start: 0.7336 (m-80) cc_final: 0.6983 (m-80) REVERT: P 359 ARG cc_start: 0.7797 (ptp90) cc_final: 0.7039 (ptp90) REVERT: P 367 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7904 (pt0) REVERT: Q 68 MET cc_start: 0.3876 (tpp) cc_final: 0.3650 (tpp) REVERT: Q 102 GLU cc_start: 0.8673 (tp30) cc_final: 0.8274 (tm-30) REVERT: Q 112 ASP cc_start: 0.8251 (m-30) cc_final: 0.7222 (t0) REVERT: Q 113 ASP cc_start: 0.6893 (m-30) cc_final: 0.6423 (m-30) REVERT: Q 115 ILE cc_start: 0.9113 (mt) cc_final: 0.8850 (pt) REVERT: Q 217 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8317 (mt-10) REVERT: Q 272 LEU cc_start: 0.8421 (mt) cc_final: 0.7958 (mt) REVERT: Q 304 GLU cc_start: 0.9111 (mt-10) cc_final: 0.8401 (tp30) REVERT: Q 424 ASP cc_start: 0.9141 (m-30) cc_final: 0.8838 (m-30) REVERT: R 63 TYR cc_start: 0.6336 (t80) cc_final: 0.6106 (t80) REVERT: R 112 GLU cc_start: 0.6658 (OUTLIER) cc_final: 0.6436 (mp0) REVERT: R 210 TYR cc_start: 0.7101 (t80) cc_final: 0.6665 (t80) REVERT: R 211 LYS cc_start: 0.8986 (mttm) cc_final: 0.8730 (ttpt) REVERT: R 230 LEU cc_start: 0.9137 (mp) cc_final: 0.8656 (mt) REVERT: R 265 ASP cc_start: 0.7915 (m-30) cc_final: 0.7566 (m-30) REVERT: R 319 CYS cc_start: 0.7346 (m) cc_final: 0.7063 (m) REVERT: R 329 PHE cc_start: 0.8350 (OUTLIER) cc_final: 0.8133 (m-10) REVERT: R 333 MET cc_start: 0.8095 (mpp) cc_final: 0.7820 (mtt) REVERT: R 345 TYR cc_start: 0.7337 (p90) cc_final: 0.7123 (p90) REVERT: R 348 LEU cc_start: 0.7283 (tp) cc_final: 0.6967 (tp) REVERT: S 147 TRP cc_start: 0.7795 (t60) cc_final: 0.7558 (t60) REVERT: S 172 ASN cc_start: 0.6287 (t0) cc_final: 0.6019 (t0) REVERT: S 246 GLU cc_start: 0.7290 (pt0) cc_final: 0.7081 (mm-30) REVERT: S 378 GLN cc_start: 0.7406 (mm110) cc_final: 0.6747 (tp-100) REVERT: S 406 ASP cc_start: 0.6569 (m-30) cc_final: 0.5675 (p0) REVERT: S 407 ILE cc_start: 0.9138 (pt) cc_final: 0.8529 (pt) REVERT: T 19 ASP cc_start: 0.7718 (t0) cc_final: 0.7434 (t0) REVERT: T 95 LYS cc_start: 0.7182 (pptt) cc_final: 0.6925 (mmtm) REVERT: T 140 SER cc_start: 0.7660 (p) cc_final: 0.7044 (t) REVERT: T 150 ARG cc_start: 0.7856 (tpp80) cc_final: 0.7520 (tpm170) REVERT: T 169 GLN cc_start: 0.5656 (mm-40) cc_final: 0.5340 (pm20) REVERT: T 171 ILE cc_start: 0.1565 (mm) cc_final: 0.1266 (mm) REVERT: T 250 MET cc_start: 0.4117 (mmm) cc_final: 0.3910 (mmm) REVERT: U 60 GLU cc_start: 0.7201 (mt-10) cc_final: 0.6951 (mm-30) REVERT: U 205 LYS cc_start: 0.9236 (mttt) cc_final: 0.8862 (mttp) REVERT: U 274 MET cc_start: 0.5084 (mtm) cc_final: 0.4819 (tpt) REVERT: U 288 PHE cc_start: 0.7497 (m-80) cc_final: 0.6747 (m-80) REVERT: U 294 ASN cc_start: 0.8768 (m-40) cc_final: 0.7863 (t0) REVERT: V 47 MET cc_start: 0.5645 (mmp) cc_final: 0.4757 (tpp) REVERT: V 52 LEU cc_start: 0.7123 (OUTLIER) cc_final: 0.6705 (mt) REVERT: V 53 MET cc_start: 0.6503 (OUTLIER) cc_final: 0.6145 (ptp) REVERT: V 214 MET cc_start: 0.5638 (mmt) cc_final: 0.5330 (mmm) REVERT: V 263 GLU cc_start: 0.8727 (tp30) cc_final: 0.8115 (tm-30) REVERT: V 286 GLU cc_start: 0.7109 (tm-30) cc_final: 0.6720 (tm-30) REVERT: W 69 PHE cc_start: 0.6854 (p90) cc_final: 0.6511 (p90) REVERT: W 87 MET cc_start: 0.6900 (mmm) cc_final: 0.6180 (mmm) REVERT: W 95 GLN cc_start: 0.7402 (pp30) cc_final: 0.7039 (pp30) REVERT: W 183 GLU cc_start: 0.5996 (tm-30) cc_final: 0.5736 (tm-30) REVERT: W 190 ILE cc_start: 0.6883 (mm) cc_final: 0.6650 (pt) REVERT: Z 359 LYS cc_start: 0.7582 (tttm) cc_final: 0.7239 (pttm) REVERT: Z 366 LYS cc_start: 0.6412 (mptt) cc_final: 0.6090 (tptt) REVERT: Z 411 LYS cc_start: 0.7175 (mmtm) cc_final: 0.5878 (ptpt) REVERT: Z 491 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8164 (tt) REVERT: Z 547 MET cc_start: 0.5461 (mmm) cc_final: 0.5057 (mtp) REVERT: Z 575 MET cc_start: 0.6777 (mmm) cc_final: 0.5955 (tpp) REVERT: Z 780 MET cc_start: 0.6359 (mtt) cc_final: 0.6056 (mpp) REVERT: Z 864 MET cc_start: 0.7447 (tmm) cc_final: 0.6978 (tmm) REVERT: Z 874 ASN cc_start: 0.5471 (m-40) cc_final: 0.4100 (p0) outliers start: 574 outliers final: 398 residues processed: 2371 average time/residue: 0.8661 time to fit residues: 3592.7134 Evaluate side-chains 2166 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 429 poor density : 1737 time to evaluate : 9.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 70 ASP Chi-restraints excluded: chain 1 residue 91 THR Chi-restraints excluded: chain 1 residue 104 LEU Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 170 THR Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 1 residue 198 THR Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 50 THR Chi-restraints excluded: chain 2 residue 72 CYS Chi-restraints excluded: chain 2 residue 77 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 208 GLU Chi-restraints excluded: chain 3 residue 16 THR Chi-restraints excluded: chain 3 residue 19 ASP Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 58 THR Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 4 ILE Chi-restraints excluded: chain 4 residue 26 SER Chi-restraints excluded: chain 4 residue 44 MET Chi-restraints excluded: chain 4 residue 53 THR Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 4 residue 120 ASP Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 165 VAL Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 120 MET Chi-restraints excluded: chain 5 residue 138 CYS Chi-restraints excluded: chain 5 residue 175 MET Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 71 MET Chi-restraints excluded: chain 6 residue 89 ASN Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 82 THR Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain 7 residue 91 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 LEU Chi-restraints excluded: chain 7 residue 131 THR Chi-restraints excluded: chain 7 residue 187 LEU Chi-restraints excluded: chain 7 residue 263 THR Chi-restraints excluded: chain b residue 39 THR Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 58 ASP Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 170 THR Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain i residue 58 LYS Chi-restraints excluded: chain i residue 106 VAL Chi-restraints excluded: chain i residue 107 SER Chi-restraints excluded: chain i residue 135 THR Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 201 ASN Chi-restraints excluded: chain i residue 203 ASP Chi-restraints excluded: chain i residue 214 GLU Chi-restraints excluded: chain h residue 11 ILE Chi-restraints excluded: chain h residue 13 VAL Chi-restraints excluded: chain h residue 23 ILE Chi-restraints excluded: chain h residue 25 CYS Chi-restraints excluded: chain h residue 38 ASN Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 SER Chi-restraints excluded: chain g residue 35 THR Chi-restraints excluded: chain g residue 44 MET Chi-restraints excluded: chain g residue 54 VAL Chi-restraints excluded: chain g residue 125 LYS Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 79 LEU Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 THR Chi-restraints excluded: chain f residue 258 ASP Chi-restraints excluded: chain e residue 46 THR Chi-restraints excluded: chain e residue 56 SER Chi-restraints excluded: chain e residue 71 MET Chi-restraints excluded: chain e residue 122 PHE Chi-restraints excluded: chain e residue 128 THR Chi-restraints excluded: chain e residue 223 ILE Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 145 ASN Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain A residue 38 THR Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 142 THR Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 181 ASN Chi-restraints excluded: chain A residue 184 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 198 SER Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 28 VAL Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 78 MET Chi-restraints excluded: chain B residue 97 TYR Chi-restraints excluded: chain B residue 140 ASP Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain D residue 24 LEU Chi-restraints excluded: chain D residue 27 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 119 ARG Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 146 LYS Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 78 MET Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 116 VAL Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 184 LEU Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain E residue 225 GLN Chi-restraints excluded: chain E residue 246 LYS Chi-restraints excluded: chain F residue 9 ASP Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 130 VAL Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 205 SER Chi-restraints excluded: chain F residue 213 ILE Chi-restraints excluded: chain F residue 226 ASP Chi-restraints excluded: chain G residue 16 SER Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 68 GLN Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 171 SER Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 42 SER Chi-restraints excluded: chain c residue 43 LEU Chi-restraints excluded: chain c residue 68 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 164 VAL Chi-restraints excluded: chain c residue 245 LEU Chi-restraints excluded: chain j residue 28 VAL Chi-restraints excluded: chain j residue 81 ASP Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain j residue 162 THR Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 213 ILE Chi-restraints excluded: chain j residue 220 ASP Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 19 LEU Chi-restraints excluded: chain d residue 29 ILE Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 77 VAL Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 120 GLN Chi-restraints excluded: chain d residue 148 LEU Chi-restraints excluded: chain d residue 188 ASP Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain n residue 17 ILE Chi-restraints excluded: chain n residue 43 VAL Chi-restraints excluded: chain n residue 46 CYS Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 106 VAL Chi-restraints excluded: chain n residue 194 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 12 VAL Chi-restraints excluded: chain m residue 15 PHE Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 55 THR Chi-restraints excluded: chain m residue 61 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 73 HIS Chi-restraints excluded: chain m residue 111 SER Chi-restraints excluded: chain m residue 117 CYS Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 73 SER Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain l residue 164 ARG Chi-restraints excluded: chain k residue 18 ASP Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain k residue 136 THR Chi-restraints excluded: chain k residue 206 ASP Chi-restraints excluded: chain k residue 248 ASN Chi-restraints excluded: chain H residue 99 VAL Chi-restraints excluded: chain H residue 102 CYS Chi-restraints excluded: chain H residue 164 SER Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 263 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 359 ASN Chi-restraints excluded: chain H residue 360 THR Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 149 LEU Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 167 MET Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 192 GLN Chi-restraints excluded: chain I residue 273 GLU Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 311 ASN Chi-restraints excluded: chain I residue 322 VAL Chi-restraints excluded: chain I residue 335 ASP Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 62 LEU Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 101 ASP Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 138 MET Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 245 ILE Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 268 VAL Chi-restraints excluded: chain J residue 299 ILE Chi-restraints excluded: chain J residue 305 LEU Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain J residue 327 ILE Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 119 VAL Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 203 ILE Chi-restraints excluded: chain K residue 204 ASP Chi-restraints excluded: chain K residue 311 ASN Chi-restraints excluded: chain K residue 398 ASN Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 146 VAL Chi-restraints excluded: chain L residue 148 LEU Chi-restraints excluded: chain L residue 186 LEU Chi-restraints excluded: chain L residue 187 THR Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 406 ASP Chi-restraints excluded: chain L residue 415 LEU Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 145 LEU Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 193 LEU Chi-restraints excluded: chain M residue 194 VAL Chi-restraints excluded: chain M residue 201 MET Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 298 ASP Chi-restraints excluded: chain M residue 331 ASP Chi-restraints excluded: chain M residue 394 VAL Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 165 ILE Chi-restraints excluded: chain N residue 287 LEU Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 513 ILE Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 555 ILE Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 679 ASN Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 82 LEU Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 174 THR Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 236 HIS Chi-restraints excluded: chain O residue 284 GLU Chi-restraints excluded: chain O residue 341 ILE Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 117 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 168 TYR Chi-restraints excluded: chain P residue 227 ILE Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 257 TRP Chi-restraints excluded: chain P residue 263 HIS Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 276 LEU Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 367 GLU Chi-restraints excluded: chain P residue 384 VAL Chi-restraints excluded: chain P residue 401 ASN Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 180 LEU Chi-restraints excluded: chain Q residue 191 LEU Chi-restraints excluded: chain Q residue 237 SER Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 277 ASP Chi-restraints excluded: chain Q residue 341 THR Chi-restraints excluded: chain Q residue 350 ILE Chi-restraints excluded: chain Q residue 352 GLU Chi-restraints excluded: chain Q residue 386 PHE Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain Q residue 426 LEU Chi-restraints excluded: chain R residue 112 GLU Chi-restraints excluded: chain R residue 151 GLU Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 287 GLN Chi-restraints excluded: chain R residue 300 ASP Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 352 SER Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain R residue 387 ILE Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 303 ASN Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 402 ILE Chi-restraints excluded: chain S residue 409 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 7 LEU Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 118 ASN Chi-restraints excluded: chain T residue 165 GLN Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 188 GLU Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain U residue 9 THR Chi-restraints excluded: chain U residue 15 LEU Chi-restraints excluded: chain U residue 51 SER Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain U residue 123 VAL Chi-restraints excluded: chain U residue 171 VAL Chi-restraints excluded: chain U residue 225 ILE Chi-restraints excluded: chain U residue 290 ASP Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain V residue 262 THR Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 114 SER Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 292 ASP Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 471 LEU Chi-restraints excluded: chain Z residue 491 LEU Chi-restraints excluded: chain Z residue 593 HIS Chi-restraints excluded: chain Z residue 595 MET Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 751 ASP Chi-restraints excluded: chain Z residue 766 HIS Chi-restraints excluded: chain Z residue 809 MET Chi-restraints excluded: chain Z residue 877 THR Chi-restraints excluded: chain Z residue 926 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1074 optimal weight: 6.9990 chunk 732 optimal weight: 2.9990 chunk 18 optimal weight: 1.9990 chunk 960 optimal weight: 0.2980 chunk 532 optimal weight: 0.7980 chunk 1101 optimal weight: 10.0000 chunk 891 optimal weight: 10.0000 chunk 1 optimal weight: 3.9990 chunk 658 optimal weight: 0.0770 chunk 1158 optimal weight: 0.7980 chunk 325 optimal weight: 1.9990 overall best weight: 0.7940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 180 GLN ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 99 GLN ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 185 ASN 7 249 ASN ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 266 HIS e 55 ASN e 111 ASN ** e 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 182 HIS a 264 GLN A 251 GLN B 190 HIS C 21 GLN C 227 GLN ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 62 GLN ** j 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 41 ASN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN n 117 GLN ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 154 GLN H 465 GLN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN I 311 ASN ** I 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 HIS ** J 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 376 HIS ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 ASN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 125 GLN ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 425 ASN ** N 674 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 870 ASN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 HIS ** O 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 76 ASN ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 GLN ** P 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 348 HIS ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 165 GLN U 70 HIS ** V 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 HIS V 279 HIS W 42 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 766 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 856 HIS Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7479 moved from start: 0.6991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 108128 Z= 0.174 Angle : 0.584 14.495 146085 Z= 0.294 Chirality : 0.043 0.264 16606 Planarity : 0.004 0.092 18812 Dihedral : 4.090 39.362 14641 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 15.19 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.81 % Favored : 96.04 % Rotamer: Outliers : 3.87 % Allowed : 18.58 % Favored : 77.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.83 (0.07), residues: 13400 helix: -0.08 (0.07), residues: 5795 sheet: -0.42 (0.11), residues: 1981 loop : -0.97 (0.08), residues: 5624 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP j 179 HIS 0.011 0.001 HIS U 21 PHE 0.045 0.002 PHE N 213 TYR 0.027 0.001 TYR K 171 ARG 0.007 0.000 ARG m 72 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2387 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 1936 time to evaluate : 9.534 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 47 ASN cc_start: 0.8758 (t0) cc_final: 0.8357 (t0) REVERT: 1 89 TYR cc_start: 0.8263 (m-80) cc_final: 0.7741 (m-10) REVERT: 1 206 ILE cc_start: 0.9177 (tt) cc_final: 0.8497 (mp) REVERT: 2 47 THR cc_start: 0.7656 (p) cc_final: 0.7235 (p) REVERT: 2 70 ILE cc_start: 0.8463 (mt) cc_final: 0.8118 (mt) REVERT: 2 98 TYR cc_start: 0.8982 (t80) cc_final: 0.8667 (t80) REVERT: 2 114 GLN cc_start: 0.8579 (mt0) cc_final: 0.8369 (mt0) REVERT: 2 168 GLU cc_start: 0.8294 (tp30) cc_final: 0.8048 (mm-30) REVERT: 3 149 MET cc_start: 0.9046 (mmm) cc_final: 0.8398 (mmm) REVERT: 4 82 SER cc_start: 0.9340 (m) cc_final: 0.8833 (t) REVERT: 4 107 TYR cc_start: 0.8883 (OUTLIER) cc_final: 0.7921 (m-80) REVERT: 5 163 TYR cc_start: 0.8419 (t80) cc_final: 0.8185 (t80) REVERT: 5 164 GLN cc_start: 0.8356 (tm-30) cc_final: 0.8104 (tm-30) REVERT: 5 172 MET cc_start: 0.7832 (ptm) cc_final: 0.7524 (ptm) REVERT: 5 270 GLU cc_start: 0.7743 (mp0) cc_final: 0.7286 (mm-30) REVERT: 7 183 MET cc_start: 0.8999 (mmm) cc_final: 0.8682 (mmm) REVERT: b 111 ASN cc_start: 0.8448 (m110) cc_final: 0.8171 (m110) REVERT: b 157 CYS cc_start: 0.8575 (t) cc_final: 0.8125 (t) REVERT: i 32 ILE cc_start: 0.9147 (pt) cc_final: 0.8848 (mt) REVERT: i 107 SER cc_start: 0.9291 (m) cc_final: 0.8995 (p) REVERT: i 188 ILE cc_start: 0.9605 (mm) cc_final: 0.9382 (mm) REVERT: i 192 ILE cc_start: 0.9278 (mm) cc_final: 0.8998 (mm) REVERT: i 249 ILE cc_start: 0.8838 (mm) cc_final: 0.8555 (pt) REVERT: h 27 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8435 (mp) REVERT: h 32 GLN cc_start: 0.8385 (mt0) cc_final: 0.8025 (mm-40) REVERT: h 39 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8357 (mtmm) REVERT: h 69 TYR cc_start: 0.9193 (t80) cc_final: 0.8983 (t80) REVERT: h 171 LEU cc_start: 0.9254 (tp) cc_final: 0.9046 (tt) REVERT: g 25 ILE cc_start: 0.8331 (mm) cc_final: 0.8073 (mp) REVERT: g 59 TYR cc_start: 0.8215 (t80) cc_final: 0.7673 (t80) REVERT: g 87 GLU cc_start: 0.8426 (tp30) cc_final: 0.7803 (tp30) REVERT: f 198 LYS cc_start: 0.8116 (tttt) cc_final: 0.7573 (tptt) REVERT: e 71 MET cc_start: 0.8070 (OUTLIER) cc_final: 0.7716 (ttm) REVERT: e 79 ASP cc_start: 0.9028 (m-30) cc_final: 0.8825 (m-30) REVERT: e 122 PHE cc_start: 0.7566 (OUTLIER) cc_final: 0.7272 (t80) REVERT: e 151 GLU cc_start: 0.8209 (pm20) cc_final: 0.7765 (pm20) REVERT: a 250 MET cc_start: 0.7872 (mtm) cc_final: 0.7580 (ttm) REVERT: A 61 ASP cc_start: 0.7630 (t0) cc_final: 0.7307 (m-30) REVERT: A 156 LYS cc_start: 0.9026 (ttpp) cc_final: 0.8808 (ttmm) REVERT: A 158 ASP cc_start: 0.7654 (p0) cc_final: 0.7261 (m-30) REVERT: B 41 ASN cc_start: 0.8310 (t0) cc_final: 0.7863 (t0) REVERT: B 61 LEU cc_start: 0.7976 (tt) cc_final: 0.7680 (tp) REVERT: B 135 LEU cc_start: 0.9313 (mt) cc_final: 0.9011 (mt) REVERT: B 140 ASP cc_start: 0.6888 (OUTLIER) cc_final: 0.6573 (p0) REVERT: B 185 LEU cc_start: 0.8234 (OUTLIER) cc_final: 0.7964 (tp) REVERT: B 205 ASN cc_start: 0.7986 (p0) cc_final: 0.7579 (p0) REVERT: B 210 GLU cc_start: 0.7343 (tp30) cc_final: 0.6931 (mm-30) REVERT: C 4 ARG cc_start: 0.6413 (ptm160) cc_final: 0.6095 (ptm160) REVERT: C 20 TYR cc_start: 0.7595 (m-80) cc_final: 0.7305 (m-10) REVERT: C 31 HIS cc_start: 0.8280 (OUTLIER) cc_final: 0.7887 (t-90) REVERT: C 103 ASN cc_start: 0.8325 (t0) cc_final: 0.8059 (t0) REVERT: D 22 TYR cc_start: 0.8339 (m-80) cc_final: 0.7649 (m-80) REVERT: D 24 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8579 (mm) REVERT: D 102 ASP cc_start: 0.7808 (t0) cc_final: 0.7465 (m-30) REVERT: D 200 LEU cc_start: 0.7769 (mt) cc_final: 0.7350 (mt) REVERT: E 114 GLN cc_start: 0.8612 (mm-40) cc_final: 0.8164 (tp-100) REVERT: E 225 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.7731 (pm20) REVERT: F 100 ASN cc_start: 0.8751 (t0) cc_final: 0.8428 (t0) REVERT: F 117 GLN cc_start: 0.8387 (tm-30) cc_final: 0.8147 (tm-30) REVERT: G 57 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8419 (mmtm) REVERT: n 111 ARG cc_start: 0.8511 (mtm110) cc_final: 0.8085 (ttm170) REVERT: n 119 ARG cc_start: 0.7932 (mmt-90) cc_final: 0.7711 (mmt180) REVERT: n 149 GLN cc_start: 0.7644 (tt0) cc_final: 0.7341 (mp10) REVERT: n 162 GLN cc_start: 0.6784 (tp-100) cc_final: 0.6026 (tp40) REVERT: n 194 LEU cc_start: 0.8652 (OUTLIER) cc_final: 0.8231 (tp) REVERT: n 213 THR cc_start: 0.7964 (m) cc_final: 0.7662 (p) REVERT: m 134 MET cc_start: 0.8059 (OUTLIER) cc_final: 0.7356 (mpp) REVERT: m 197 GLU cc_start: 0.8674 (OUTLIER) cc_final: 0.8040 (mp0) REVERT: m 208 MET cc_start: 0.3131 (tpt) cc_final: 0.1861 (ttt) REVERT: l 54 ASP cc_start: 0.8055 (p0) cc_final: 0.7767 (p0) REVERT: l 82 ARG cc_start: 0.8054 (tpp-160) cc_final: 0.7698 (tpp-160) REVERT: l 121 GLN cc_start: 0.8238 (tt0) cc_final: 0.7822 (mm-40) REVERT: l 146 GLU cc_start: 0.7817 (tm-30) cc_final: 0.6766 (tm-30) REVERT: l 148 GLN cc_start: 0.7981 (mp10) cc_final: 0.7525 (mp10) REVERT: k 8 TYR cc_start: 0.8039 (m-80) cc_final: 0.7767 (m-10) REVERT: k 11 SER cc_start: 0.8990 (m) cc_final: 0.8664 (p) REVERT: k 22 PHE cc_start: 0.6181 (m-80) cc_final: 0.5894 (m-80) REVERT: k 71 ASP cc_start: 0.8244 (t0) cc_final: 0.7989 (t70) REVERT: H 172 MET cc_start: 0.7556 (ptm) cc_final: 0.7153 (ptt) REVERT: H 256 LYS cc_start: 0.3904 (OUTLIER) cc_final: 0.2949 (pttm) REVERT: H 447 VAL cc_start: 0.8163 (t) cc_final: 0.7952 (t) REVERT: I 121 THR cc_start: 0.8662 (m) cc_final: 0.8248 (p) REVERT: I 154 MET cc_start: 0.8192 (ttt) cc_final: 0.7861 (ttm) REVERT: I 192 GLN cc_start: 0.7603 (mt0) cc_final: 0.7229 (pm20) REVERT: I 193 GLU cc_start: 0.8182 (mp0) cc_final: 0.7671 (mp0) REVERT: I 214 LYS cc_start: 0.9281 (mmmt) cc_final: 0.8691 (ttpt) REVERT: I 289 THR cc_start: 0.5144 (OUTLIER) cc_final: 0.4924 (m) REVERT: I 314 ASP cc_start: 0.5069 (t0) cc_final: 0.3758 (m-30) REVERT: J 26 LYS cc_start: 0.3283 (OUTLIER) cc_final: 0.2336 (mttp) REVERT: J 42 ARG cc_start: 0.8280 (ttm110) cc_final: 0.7965 (ttm110) REVERT: J 71 TYR cc_start: 0.8132 (m-80) cc_final: 0.7812 (m-80) REVERT: J 107 LEU cc_start: 0.8828 (mt) cc_final: 0.7929 (pp) REVERT: J 108 LYS cc_start: 0.7965 (mptt) cc_final: 0.7642 (mmtm) REVERT: J 121 MET cc_start: 0.7357 (mmm) cc_final: 0.6993 (mmm) REVERT: J 138 MET cc_start: 0.5507 (mmm) cc_final: 0.3666 (ppp) REVERT: J 247 MET cc_start: 0.8342 (tpp) cc_final: 0.7626 (mmm) REVERT: J 272 MET cc_start: 0.8251 (mmm) cc_final: 0.7566 (mtm) REVERT: K 79 LEU cc_start: 0.8039 (tp) cc_final: 0.7443 (pp) REVERT: K 101 GLU cc_start: 0.7510 (tt0) cc_final: 0.7033 (pm20) REVERT: K 122 ILE cc_start: 0.8614 (mp) cc_final: 0.8302 (pt) REVERT: K 197 LEU cc_start: 0.8744 (mt) cc_final: 0.8320 (tp) REVERT: K 221 MET cc_start: 0.8714 (mmp) cc_final: 0.8492 (mmt) REVERT: K 236 ARG cc_start: 0.8187 (ptt-90) cc_final: 0.7872 (ptt90) REVERT: K 306 PHE cc_start: 0.7453 (m-80) cc_final: 0.6994 (m-80) REVERT: L 96 LYS cc_start: 0.8572 (mttt) cc_final: 0.8125 (mtmm) REVERT: L 221 TYR cc_start: 0.9134 (p90) cc_final: 0.8728 (p90) REVERT: L 302 GLN cc_start: 0.7933 (tp-100) cc_final: 0.7556 (mp10) REVERT: L 391 ILE cc_start: 0.9182 (mm) cc_final: 0.8873 (mm) REVERT: M 67 GLU cc_start: 0.8408 (mm-30) cc_final: 0.8097 (tm-30) REVERT: M 154 LEU cc_start: 0.8498 (tp) cc_final: 0.7933 (tp) REVERT: M 210 MET cc_start: 0.8095 (ttm) cc_final: 0.7648 (ttm) REVERT: M 258 GLU cc_start: 0.7995 (tp30) cc_final: 0.7207 (tm-30) REVERT: M 334 ASP cc_start: 0.8272 (t0) cc_final: 0.7667 (t0) REVERT: M 417 GLU cc_start: 0.7828 (tm-30) cc_final: 0.7597 (tm-30) REVERT: N 42 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8414 (mp0) REVERT: N 146 LYS cc_start: 0.4996 (mmtt) cc_final: 0.4367 (pttp) REVERT: N 227 LYS cc_start: 0.8253 (tttt) cc_final: 0.7976 (mttp) REVERT: N 267 GLN cc_start: 0.7397 (tp40) cc_final: 0.6775 (tm-30) REVERT: N 287 LEU cc_start: 0.5483 (OUTLIER) cc_final: 0.5231 (mm) REVERT: N 315 ASN cc_start: 0.7411 (m-40) cc_final: 0.7077 (m110) REVERT: N 381 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7244 (tp30) REVERT: N 577 SER cc_start: 0.8420 (t) cc_final: 0.7938 (p) REVERT: N 706 MET cc_start: 0.4666 (tpt) cc_final: 0.1834 (ttt) REVERT: O 70 TYR cc_start: 0.4724 (OUTLIER) cc_final: 0.4082 (m-80) REVERT: O 132 GLU cc_start: 0.7582 (mm-30) cc_final: 0.7144 (mm-30) REVERT: O 239 MET cc_start: 0.6655 (pmm) cc_final: 0.6339 (pmm) REVERT: O 252 PHE cc_start: 0.7758 (m-80) cc_final: 0.7527 (m-80) REVERT: O 284 GLU cc_start: 0.7254 (OUTLIER) cc_final: 0.6984 (pm20) REVERT: O 307 MET cc_start: 0.7809 (tmm) cc_final: 0.7559 (tmm) REVERT: O 342 ASP cc_start: 0.5466 (t0) cc_final: 0.4296 (t0) REVERT: O 367 LYS cc_start: 0.7625 (ttpp) cc_final: 0.7376 (tptp) REVERT: P 32 CYS cc_start: 0.6759 (m) cc_final: 0.6137 (t) REVERT: P 101 MET cc_start: 0.6156 (OUTLIER) cc_final: 0.5696 (tpt) REVERT: P 120 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7468 (tp30) REVERT: P 150 GLU cc_start: 0.7275 (mt-10) cc_final: 0.6951 (tt0) REVERT: P 232 ARG cc_start: 0.7977 (OUTLIER) cc_final: 0.7334 (tpp80) REVERT: P 267 PHE cc_start: 0.6762 (m-10) cc_final: 0.5935 (m-80) REVERT: P 359 ARG cc_start: 0.7676 (ptp90) cc_final: 0.7353 (ptp90) REVERT: P 402 PHE cc_start: 0.8579 (m-80) cc_final: 0.8304 (m-10) REVERT: Q 8 LEU cc_start: 0.5657 (OUTLIER) cc_final: 0.5258 (tp) REVERT: Q 102 GLU cc_start: 0.8671 (tp30) cc_final: 0.8246 (tm-30) REVERT: Q 112 ASP cc_start: 0.8117 (m-30) cc_final: 0.7280 (t0) REVERT: Q 113 ASP cc_start: 0.6986 (m-30) cc_final: 0.6394 (m-30) REVERT: Q 151 TYR cc_start: 0.7105 (p90) cc_final: 0.6768 (p90) REVERT: Q 180 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8830 (mm) REVERT: Q 217 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8332 (mt-10) REVERT: Q 272 LEU cc_start: 0.8359 (mt) cc_final: 0.7885 (mt) REVERT: Q 304 GLU cc_start: 0.8857 (mt-10) cc_final: 0.8344 (tp30) REVERT: Q 352 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.7308 (mt-10) REVERT: Q 387 TYR cc_start: 0.7676 (m-80) cc_final: 0.7393 (m-80) REVERT: Q 424 ASP cc_start: 0.9146 (m-30) cc_final: 0.8835 (m-30) REVERT: R 59 MET cc_start: 0.5596 (tpp) cc_final: 0.5341 (tpp) REVERT: R 62 TYR cc_start: 0.7218 (m-10) cc_final: 0.6987 (t80) REVERT: R 63 TYR cc_start: 0.6267 (t80) cc_final: 0.6056 (t80) REVERT: R 64 LYS cc_start: 0.7440 (tptm) cc_final: 0.7109 (mttm) REVERT: R 211 LYS cc_start: 0.8968 (mttm) cc_final: 0.8680 (tttm) REVERT: R 230 LEU cc_start: 0.9259 (mp) cc_final: 0.8646 (mt) REVERT: R 231 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.7988 (mt) REVERT: R 265 ASP cc_start: 0.7865 (m-30) cc_final: 0.7505 (m-30) REVERT: R 329 PHE cc_start: 0.8280 (OUTLIER) cc_final: 0.8044 (m-10) REVERT: R 333 MET cc_start: 0.7986 (mpp) cc_final: 0.7738 (mtt) REVERT: R 342 LEU cc_start: 0.7165 (mt) cc_final: 0.6904 (pp) REVERT: S 147 TRP cc_start: 0.7767 (t60) cc_final: 0.7519 (t60) REVERT: S 172 ASN cc_start: 0.6360 (t0) cc_final: 0.6144 (t0) REVERT: S 246 GLU cc_start: 0.7374 (pt0) cc_final: 0.7172 (mm-30) REVERT: S 269 GLU cc_start: 0.7533 (mm-30) cc_final: 0.7121 (mm-30) REVERT: S 378 GLN cc_start: 0.7351 (mm110) cc_final: 0.6823 (tp-100) REVERT: S 437 ASN cc_start: 0.5986 (m-40) cc_final: 0.5697 (m110) REVERT: T 19 ASP cc_start: 0.7647 (t0) cc_final: 0.7329 (t0) REVERT: T 95 LYS cc_start: 0.7082 (pptt) cc_final: 0.6872 (mmtm) REVERT: T 140 SER cc_start: 0.7587 (p) cc_final: 0.6950 (t) REVERT: T 150 ARG cc_start: 0.7875 (tpp80) cc_final: 0.7553 (tpm170) REVERT: T 169 GLN cc_start: 0.5789 (mm-40) cc_final: 0.5411 (pm20) REVERT: T 171 ILE cc_start: 0.1466 (mm) cc_final: 0.1176 (mm) REVERT: T 262 LYS cc_start: 0.8215 (ptmm) cc_final: 0.7504 (pttt) REVERT: U 60 GLU cc_start: 0.7207 (mt-10) cc_final: 0.6956 (mm-30) REVERT: U 205 LYS cc_start: 0.9246 (mttt) cc_final: 0.8884 (mttp) REVERT: U 274 MET cc_start: 0.5320 (mtm) cc_final: 0.4976 (tpt) REVERT: U 288 PHE cc_start: 0.7519 (m-80) cc_final: 0.6720 (m-80) REVERT: U 293 GLU cc_start: 0.5822 (mt-10) cc_final: 0.5454 (mt-10) REVERT: U 294 ASN cc_start: 0.8765 (m-40) cc_final: 0.7936 (t0) REVERT: V 47 MET cc_start: 0.5680 (mmp) cc_final: 0.4733 (tpp) REVERT: V 52 LEU cc_start: 0.7132 (OUTLIER) cc_final: 0.6852 (mt) REVERT: V 53 MET cc_start: 0.6479 (OUTLIER) cc_final: 0.6212 (ptp) REVERT: V 202 ASP cc_start: 0.7490 (t70) cc_final: 0.6848 (t0) REVERT: V 214 MET cc_start: 0.5330 (mmt) cc_final: 0.5102 (mmm) REVERT: V 263 GLU cc_start: 0.8705 (tp30) cc_final: 0.8023 (tm-30) REVERT: V 264 GLU cc_start: 0.7295 (tt0) cc_final: 0.6461 (mm-30) REVERT: V 280 LEU cc_start: 0.8756 (tp) cc_final: 0.8529 (mt) REVERT: V 286 GLU cc_start: 0.7462 (tm-30) cc_final: 0.7085 (tm-30) REVERT: W 35 PHE cc_start: 0.6884 (OUTLIER) cc_final: 0.6655 (m-80) REVERT: W 69 PHE cc_start: 0.6948 (p90) cc_final: 0.6667 (p90) REVERT: W 87 MET cc_start: 0.6872 (mmm) cc_final: 0.6137 (mmm) REVERT: W 95 GLN cc_start: 0.7449 (pp30) cc_final: 0.7213 (pp30) REVERT: W 183 GLU cc_start: 0.5962 (tm-30) cc_final: 0.5754 (tm-30) REVERT: W 190 ILE cc_start: 0.7117 (mm) cc_final: 0.6911 (pt) REVERT: Z 359 LYS cc_start: 0.7614 (tttm) cc_final: 0.7245 (pttm) REVERT: Z 366 LYS cc_start: 0.6568 (mptt) cc_final: 0.6219 (tptt) REVERT: Z 411 LYS cc_start: 0.7087 (mmtm) cc_final: 0.5919 (ptpt) REVERT: Z 491 LEU cc_start: 0.8309 (OUTLIER) cc_final: 0.7987 (tt) REVERT: Z 622 HIS cc_start: 0.7661 (m-70) cc_final: 0.7445 (m-70) REVERT: Z 780 MET cc_start: 0.6185 (mtt) cc_final: 0.5942 (mpp) REVERT: Z 852 GLN cc_start: 0.7436 (tt0) cc_final: 0.6892 (mt0) REVERT: Z 864 MET cc_start: 0.6995 (tmm) cc_final: 0.6322 (tmm) REVERT: Z 874 ASN cc_start: 0.5304 (m-40) cc_final: 0.4125 (p0) REVERT: Z 875 LYS cc_start: 0.6241 (mttt) cc_final: 0.5532 (mtpp) outliers start: 451 outliers final: 306 residues processed: 2227 average time/residue: 0.8998 time to fit residues: 3515.4851 Evaluate side-chains 2061 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 1725 time to evaluate : 9.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 91 THR Chi-restraints excluded: chain 1 residue 104 LEU Chi-restraints excluded: chain 1 residue 107 GLU Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 1 residue 198 THR Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 50 THR Chi-restraints excluded: chain 2 residue 72 CYS Chi-restraints excluded: chain 2 residue 77 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 107 SER Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 208 GLU Chi-restraints excluded: chain 3 residue 19 ASP Chi-restraints excluded: chain 3 residue 23 ILE Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 78 GLU Chi-restraints excluded: chain 3 residue 89 GLN Chi-restraints excluded: chain 3 residue 114 SER Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 4 ILE Chi-restraints excluded: chain 4 residue 26 SER Chi-restraints excluded: chain 4 residue 53 THR Chi-restraints excluded: chain 4 residue 90 LYS Chi-restraints excluded: chain 4 residue 100 VAL Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 4 residue 128 LEU Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 96 THR Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain 5 residue 138 CYS Chi-restraints excluded: chain 5 residue 175 MET Chi-restraints excluded: chain 5 residue 209 THR Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 5 residue 252 LEU Chi-restraints excluded: chain 5 residue 267 ASP Chi-restraints excluded: chain 5 residue 277 GLU Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 6 residue 170 ASP Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain 7 residue 129 LEU Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 128 GLU Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain i residue 98 TYR Chi-restraints excluded: chain i residue 106 VAL Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 203 ASP Chi-restraints excluded: chain i residue 205 CYS Chi-restraints excluded: chain h residue 25 CYS Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 38 ASN Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 76 LEU Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 17 SER Chi-restraints excluded: chain g residue 54 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 182 LYS Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 THR Chi-restraints excluded: chain f residue 258 ASP Chi-restraints excluded: chain e residue 55 ASN Chi-restraints excluded: chain e residue 71 MET Chi-restraints excluded: chain e residue 122 PHE Chi-restraints excluded: chain e residue 223 ILE Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain a residue 208 GLU Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 263 THR Chi-restraints excluded: chain A residue 38 THR Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 184 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 198 SER Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 28 VAL Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 65 SER Chi-restraints excluded: chain B residue 78 MET Chi-restraints excluded: chain B residue 97 TYR Chi-restraints excluded: chain B residue 140 ASP Chi-restraints excluded: chain B residue 143 ASN Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 209 ILE Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 21 GLN Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain D residue 24 LEU Chi-restraints excluded: chain D residue 27 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 119 ARG Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 163 THR Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain E residue 225 GLN Chi-restraints excluded: chain E residue 246 LYS Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 130 VAL Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 223 THR Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 68 GLN Chi-restraints excluded: chain G residue 72 ARG Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 42 SER Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 245 LEU Chi-restraints excluded: chain j residue 28 VAL Chi-restraints excluded: chain j residue 81 ASP Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 162 THR Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 220 ASP Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 148 LEU Chi-restraints excluded: chain d residue 188 ASP Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain n residue 43 VAL Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 106 VAL Chi-restraints excluded: chain n residue 194 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 12 VAL Chi-restraints excluded: chain m residue 15 PHE Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 61 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 73 HIS Chi-restraints excluded: chain m residue 79 SER Chi-restraints excluded: chain m residue 111 SER Chi-restraints excluded: chain m residue 117 CYS Chi-restraints excluded: chain m residue 134 MET Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain k residue 18 ASP Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain k residue 206 ASP Chi-restraints excluded: chain H residue 85 MET Chi-restraints excluded: chain H residue 164 SER Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 207 THR Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 263 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 327 ASN Chi-restraints excluded: chain H residue 452 SER Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 167 MET Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 322 VAL Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain I residue 362 LEU Chi-restraints excluded: chain I residue 369 MET Chi-restraints excluded: chain J residue 26 LYS Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 245 ILE Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 268 VAL Chi-restraints excluded: chain J residue 299 ILE Chi-restraints excluded: chain J residue 305 LEU Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain J residue 327 ILE Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 203 ILE Chi-restraints excluded: chain K residue 204 ASP Chi-restraints excluded: chain K residue 264 ASN Chi-restraints excluded: chain K residue 382 VAL Chi-restraints excluded: chain K residue 398 ASN Chi-restraints excluded: chain L residue 146 VAL Chi-restraints excluded: chain L residue 186 LEU Chi-restraints excluded: chain L residue 263 ILE Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 328 ASN Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 349 ILE Chi-restraints excluded: chain L residue 406 ASP Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 193 LEU Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 287 LEU Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 555 ILE Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 82 LEU Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 236 HIS Chi-restraints excluded: chain O residue 284 GLU Chi-restraints excluded: chain O residue 341 ILE Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 103 TYR Chi-restraints excluded: chain P residue 117 SER Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 227 ILE Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain Q residue 8 LEU Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 180 LEU Chi-restraints excluded: chain Q residue 191 LEU Chi-restraints excluded: chain Q residue 237 SER Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 350 ILE Chi-restraints excluded: chain Q residue 352 GLU Chi-restraints excluded: chain Q residue 386 PHE Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain Q residue 426 LEU Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 287 GLN Chi-restraints excluded: chain R residue 300 ASP Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 352 SER Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 303 ASN Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 7 LEU Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 118 ASN Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 188 GLU Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain U residue 9 THR Chi-restraints excluded: chain U residue 15 LEU Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain U residue 171 VAL Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 290 ASP Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain W residue 35 PHE Chi-restraints excluded: chain W residue 42 ASN Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 292 ASP Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 471 LEU Chi-restraints excluded: chain Z residue 491 LEU Chi-restraints excluded: chain Z residue 593 HIS Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 751 ASP Chi-restraints excluded: chain Z residue 809 MET Chi-restraints excluded: chain Z residue 877 THR Chi-restraints excluded: chain Z residue 926 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 434 optimal weight: 5.9990 chunk 1162 optimal weight: 9.9990 chunk 255 optimal weight: 6.9990 chunk 757 optimal weight: 7.9990 chunk 318 optimal weight: 5.9990 chunk 1291 optimal weight: 7.9990 chunk 1072 optimal weight: 5.9990 chunk 598 optimal weight: 8.9990 chunk 107 optimal weight: 8.9990 chunk 427 optimal weight: 7.9990 chunk 678 optimal weight: 2.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 120 GLN ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 45 HIS 3 72 ASN ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 ASN 5 266 HIS ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 55 ASN 6 95 HIS ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 264 GLN b 88 GLN b 160 ASN i 110 GLN ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 72 ASN g 63 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 HIS ** g 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN a 246 GLN A 184 ASN ** A 251 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 ASN C 173 GLN D 122 GLN D 204 GLN ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 73 HIS E 99 HIS F 199 GLN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 240 ASN j 20 GLN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN ** I 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 287 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 295 ASN J 379 GLN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 388 GLN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 16 ASN N 71 ASN ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 747 HIS ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 150 GLN R 23 ASN ** R 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 79 ASN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 378 GLN U 75 ASN V 145 GLN V 190 HIS V 279 HIS V 291 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 396 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 771 HIS ** Z 959 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7730 moved from start: 0.8245 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.119 108128 Z= 0.604 Angle : 0.931 13.790 146085 Z= 0.482 Chirality : 0.053 0.477 16606 Planarity : 0.006 0.101 18812 Dihedral : 5.580 42.450 14641 Min Nonbonded Distance : 1.885 Molprobity Statistics. All-atom Clashscore : 25.65 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.74 % Favored : 94.09 % Rotamer: Outliers : 6.28 % Allowed : 17.57 % Favored : 76.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.07), residues: 13400 helix: -0.83 (0.06), residues: 5868 sheet: -0.91 (0.11), residues: 1988 loop : -1.41 (0.08), residues: 5544 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.003 TRP k 218 HIS 0.024 0.002 HIS V 190 PHE 0.037 0.003 PHE N 213 TYR 0.044 0.003 TYR j 104 ARG 0.019 0.001 ARG 5 148 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2482 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 731 poor density : 1751 time to evaluate : 9.363 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 106 TYR cc_start: 0.8471 (t80) cc_final: 0.8190 (t80) REVERT: 2 70 ILE cc_start: 0.8650 (mt) cc_final: 0.8362 (mt) REVERT: 2 98 TYR cc_start: 0.9007 (t80) cc_final: 0.8786 (t80) REVERT: 2 102 GLU cc_start: 0.8459 (pm20) cc_final: 0.8208 (pm20) REVERT: 2 133 ASP cc_start: 0.8669 (m-30) cc_final: 0.8439 (m-30) REVERT: 3 135 ASP cc_start: 0.7702 (OUTLIER) cc_final: 0.7493 (p0) REVERT: 3 202 MET cc_start: 0.8785 (pmm) cc_final: 0.7736 (pmm) REVERT: 4 67 TYR cc_start: 0.8930 (t80) cc_final: 0.8684 (t80) REVERT: 4 73 TYR cc_start: 0.7891 (t80) cc_final: 0.6986 (t80) REVERT: 4 82 SER cc_start: 0.9390 (m) cc_final: 0.8952 (t) REVERT: 4 107 TYR cc_start: 0.8996 (OUTLIER) cc_final: 0.8028 (m-80) REVERT: 4 121 TYR cc_start: 0.9146 (p90) cc_final: 0.8922 (p90) REVERT: 5 76 THR cc_start: 0.7319 (m) cc_final: 0.7066 (p) REVERT: 5 164 GLN cc_start: 0.8694 (tm-30) cc_final: 0.8384 (tm-30) REVERT: 5 286 ILE cc_start: 0.8722 (OUTLIER) cc_final: 0.8479 (tp) REVERT: 6 37 GLU cc_start: 0.7612 (pt0) cc_final: 0.7319 (pt0) REVERT: 6 135 GLU cc_start: 0.8451 (mt-10) cc_final: 0.8226 (pm20) REVERT: 7 131 THR cc_start: 0.9172 (OUTLIER) cc_final: 0.8786 (t) REVERT: 7 183 MET cc_start: 0.9133 (mmm) cc_final: 0.8865 (mmm) REVERT: b 157 CYS cc_start: 0.8806 (t) cc_final: 0.8268 (t) REVERT: i 192 ILE cc_start: 0.9231 (mm) cc_final: 0.8963 (mm) REVERT: h 32 GLN cc_start: 0.8589 (mt0) cc_final: 0.8035 (mm-40) REVERT: g 87 GLU cc_start: 0.8600 (tp30) cc_final: 0.8340 (tp30) REVERT: g 166 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.8005 (mp10) REVERT: f 198 LYS cc_start: 0.8513 (tttt) cc_final: 0.8137 (tptt) REVERT: e 240 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.7481 (ttm110) REVERT: a 40 THR cc_start: 0.8528 (OUTLIER) cc_final: 0.8265 (p) REVERT: a 90 ILE cc_start: 0.9075 (OUTLIER) cc_final: 0.8812 (mp) REVERT: a 218 TYR cc_start: 0.9094 (t80) cc_final: 0.8830 (t80) REVERT: A 107 LYS cc_start: 0.9091 (tttt) cc_final: 0.8724 (ttpt) REVERT: B 61 LEU cc_start: 0.8530 (tt) cc_final: 0.8231 (tp) REVERT: B 119 GLN cc_start: 0.8692 (tm-30) cc_final: 0.8202 (tm-30) REVERT: B 140 ASP cc_start: 0.7260 (OUTLIER) cc_final: 0.6995 (p0) REVERT: B 157 PHE cc_start: 0.8453 (OUTLIER) cc_final: 0.7754 (m-80) REVERT: C 4 ARG cc_start: 0.7515 (OUTLIER) cc_final: 0.6900 (ptm160) REVERT: C 21 GLN cc_start: 0.8998 (OUTLIER) cc_final: 0.8460 (mm-40) REVERT: C 29 ILE cc_start: 0.8985 (mm) cc_final: 0.8694 (mm) REVERT: C 49 GLU cc_start: 0.7871 (tp30) cc_final: 0.7594 (tp30) REVERT: C 120 GLN cc_start: 0.7619 (tp40) cc_final: 0.7235 (tm-30) REVERT: C 206 LEU cc_start: 0.7804 (tp) cc_final: 0.7370 (tt) REVERT: E 86 ARG cc_start: 0.8156 (ttp-110) cc_final: 0.7821 (ttp80) REVERT: E 114 GLN cc_start: 0.8756 (mm-40) cc_final: 0.8551 (tp40) REVERT: E 225 GLN cc_start: 0.8427 (OUTLIER) cc_final: 0.7589 (pm20) REVERT: F 41 ASN cc_start: 0.8134 (m110) cc_final: 0.7805 (m110) REVERT: F 100 ASN cc_start: 0.8985 (t0) cc_final: 0.8648 (t0) REVERT: F 117 GLN cc_start: 0.8432 (tm-30) cc_final: 0.7920 (tm-30) REVERT: G 52 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.7053 (mtmm) REVERT: G 57 LYS cc_start: 0.8727 (mmmt) cc_final: 0.8482 (mmtm) REVERT: G 72 ARG cc_start: 0.8708 (OUTLIER) cc_final: 0.8169 (mtt-85) REVERT: G 215 GLU cc_start: 0.7422 (mt-10) cc_final: 0.7160 (mt-10) REVERT: c 22 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7349 (tm-30) REVERT: j 97 TYR cc_start: 0.8510 (OUTLIER) cc_final: 0.8306 (t80) REVERT: j 198 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7537 (pp20) REVERT: n 162 GLN cc_start: 0.6348 (tp-100) cc_final: 0.6099 (tp-100) REVERT: n 194 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8290 (tp) REVERT: l 60 GLN cc_start: 0.8784 (pm20) cc_final: 0.8165 (pp30) REVERT: l 82 ARG cc_start: 0.8273 (tpp-160) cc_final: 0.7865 (tpp-160) REVERT: l 121 GLN cc_start: 0.8698 (tt0) cc_final: 0.8302 (mm-40) REVERT: l 146 GLU cc_start: 0.7764 (tm-30) cc_final: 0.7308 (tm-30) REVERT: k 169 ARG cc_start: 0.8618 (ttp80) cc_final: 0.8267 (tmm-80) REVERT: H 145 TYR cc_start: 0.8003 (m-80) cc_final: 0.7695 (m-80) REVERT: H 197 MET cc_start: 0.8369 (mmt) cc_final: 0.8024 (tpp) REVERT: H 256 LYS cc_start: 0.3838 (OUTLIER) cc_final: 0.2716 (pttm) REVERT: H 290 MET cc_start: 0.8157 (mmm) cc_final: 0.7643 (mmm) REVERT: H 423 CYS cc_start: 0.8103 (m) cc_final: 0.7700 (p) REVERT: I 121 THR cc_start: 0.9168 (m) cc_final: 0.8880 (p) REVERT: I 154 MET cc_start: 0.8136 (ttt) cc_final: 0.7819 (ttm) REVERT: I 192 GLN cc_start: 0.7626 (OUTLIER) cc_final: 0.7281 (mp10) REVERT: I 193 GLU cc_start: 0.8236 (mp0) cc_final: 0.7735 (mp0) REVERT: I 211 MET cc_start: 0.8598 (tpp) cc_final: 0.8288 (tpt) REVERT: I 314 ASP cc_start: 0.5734 (t0) cc_final: 0.4091 (m-30) REVERT: I 338 LEU cc_start: 0.7813 (mt) cc_final: 0.7457 (mt) REVERT: I 424 MET cc_start: 0.8210 (OUTLIER) cc_final: 0.7068 (ppp) REVERT: J 26 LYS cc_start: 0.3350 (OUTLIER) cc_final: 0.2496 (mptp) REVERT: J 58 ILE cc_start: 0.7976 (tp) cc_final: 0.7721 (tp) REVERT: J 107 LEU cc_start: 0.8939 (mt) cc_final: 0.8225 (pp) REVERT: J 108 LYS cc_start: 0.8041 (mptt) cc_final: 0.7641 (mmtt) REVERT: J 110 SER cc_start: 0.9036 (m) cc_final: 0.8467 (t) REVERT: J 121 MET cc_start: 0.7026 (mmm) cc_final: 0.6584 (mmm) REVERT: J 137 MET cc_start: 0.1864 (ttt) cc_final: 0.1511 (ttp) REVERT: J 138 MET cc_start: 0.6392 (OUTLIER) cc_final: 0.4186 (ppp) REVERT: J 300 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8091 (mt) REVERT: J 345 LYS cc_start: 0.8067 (tttt) cc_final: 0.7763 (tppt) REVERT: K 54 LEU cc_start: 0.8764 (mm) cc_final: 0.8510 (mp) REVERT: K 100 LEU cc_start: 0.7922 (mt) cc_final: 0.7091 (mt) REVERT: K 101 GLU cc_start: 0.7685 (tt0) cc_final: 0.6955 (pm20) REVERT: K 122 ILE cc_start: 0.9285 (mp) cc_final: 0.9021 (pt) REVERT: K 387 MET cc_start: 0.8611 (mmp) cc_final: 0.8341 (mmt) REVERT: L 96 LYS cc_start: 0.8595 (mttt) cc_final: 0.8302 (mmmm) REVERT: L 221 TYR cc_start: 0.9417 (p90) cc_final: 0.8964 (p90) REVERT: L 302 GLN cc_start: 0.7947 (tp-100) cc_final: 0.7709 (mp10) REVERT: L 306 MET cc_start: 0.7393 (mmt) cc_final: 0.7015 (mmt) REVERT: L 338 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8470 (pp) REVERT: L 358 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8746 (tt) REVERT: L 391 ILE cc_start: 0.9300 (mm) cc_final: 0.9019 (mm) REVERT: M 60 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7671 (tp30) REVERT: M 258 GLU cc_start: 0.8239 (tp30) cc_final: 0.7704 (tm-30) REVERT: M 417 GLU cc_start: 0.8093 (tm-30) cc_final: 0.7698 (tm-30) REVERT: N 42 GLU cc_start: 0.9173 (mm-30) cc_final: 0.8818 (mp0) REVERT: N 101 ILE cc_start: 0.5792 (OUTLIER) cc_final: 0.5485 (mm) REVERT: N 140 MET cc_start: 0.7725 (OUTLIER) cc_final: 0.6691 (tpt) REVERT: N 315 ASN cc_start: 0.7422 (m-40) cc_final: 0.7166 (m110) REVERT: N 381 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7488 (tp30) REVERT: N 489 MET cc_start: 0.4236 (mmp) cc_final: 0.3964 (mmt) REVERT: N 577 SER cc_start: 0.8469 (t) cc_final: 0.8004 (p) REVERT: O 132 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7529 (mm-30) REVERT: O 284 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.7209 (pm20) REVERT: O 367 LYS cc_start: 0.7727 (ttpp) cc_final: 0.7362 (tptp) REVERT: P 32 CYS cc_start: 0.8028 (m) cc_final: 0.7430 (t) REVERT: P 101 MET cc_start: 0.6378 (OUTLIER) cc_final: 0.5724 (tpp) REVERT: P 120 GLU cc_start: 0.8405 (mt-10) cc_final: 0.7738 (tp30) REVERT: P 136 ARG cc_start: 0.6343 (OUTLIER) cc_final: 0.3611 (tmm160) REVERT: P 150 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7136 (tt0) REVERT: P 168 TYR cc_start: 0.5799 (OUTLIER) cc_final: 0.5387 (t80) REVERT: P 232 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7271 (tpp80) REVERT: P 291 LYS cc_start: 0.8657 (mttt) cc_final: 0.8405 (mmtm) REVERT: P 309 MET cc_start: 0.7036 (mmm) cc_final: 0.6804 (mmm) REVERT: P 362 LEU cc_start: 0.8715 (mm) cc_final: 0.8305 (pp) REVERT: P 439 MET cc_start: 0.6434 (mtt) cc_final: 0.5733 (mpp) REVERT: P 440 HIS cc_start: 0.5462 (OUTLIER) cc_final: 0.4828 (m-70) REVERT: Q 102 GLU cc_start: 0.8691 (tp30) cc_final: 0.8396 (tm-30) REVERT: Q 150 GLN cc_start: 0.7434 (OUTLIER) cc_final: 0.6969 (pt0) REVERT: Q 217 GLU cc_start: 0.8681 (mm-30) cc_final: 0.8385 (mt-10) REVERT: Q 304 GLU cc_start: 0.9215 (mt-10) cc_final: 0.8460 (tp30) REVERT: Q 384 LYS cc_start: 0.8783 (mttt) cc_final: 0.8364 (ptmm) REVERT: Q 424 ASP cc_start: 0.9019 (m-30) cc_final: 0.8772 (m-30) REVERT: R 59 MET cc_start: 0.6309 (tpp) cc_final: 0.6068 (tpp) REVERT: R 64 LYS cc_start: 0.7660 (tptm) cc_final: 0.7245 (mttm) REVERT: R 97 GLU cc_start: 0.5446 (OUTLIER) cc_final: 0.5036 (pp20) REVERT: R 112 GLU cc_start: 0.6985 (OUTLIER) cc_final: 0.6714 (mp0) REVERT: R 224 PHE cc_start: 0.7176 (m-10) cc_final: 0.6905 (m-10) REVERT: R 230 LEU cc_start: 0.9375 (mp) cc_final: 0.8983 (mt) REVERT: R 329 PHE cc_start: 0.8283 (OUTLIER) cc_final: 0.7624 (m-10) REVERT: R 333 MET cc_start: 0.7999 (mpp) cc_final: 0.7581 (mmm) REVERT: R 400 TYR cc_start: 0.3645 (m-10) cc_final: 0.3227 (m-10) REVERT: S 45 THR cc_start: 0.5670 (t) cc_final: 0.5363 (p) REVERT: S 82 TYR cc_start: 0.7562 (OUTLIER) cc_final: 0.6524 (p90) REVERT: S 172 ASN cc_start: 0.7201 (t0) cc_final: 0.6642 (t0) REVERT: S 174 ARG cc_start: 0.7885 (tpp80) cc_final: 0.6539 (mpt180) REVERT: S 366 LYS cc_start: 0.8591 (mttt) cc_final: 0.8358 (mmmt) REVERT: S 378 GLN cc_start: 0.7655 (mm-40) cc_final: 0.6832 (tp-100) REVERT: T 56 MET cc_start: 0.6524 (OUTLIER) cc_final: 0.5855 (mmt) REVERT: T 95 LYS cc_start: 0.7397 (pptt) cc_final: 0.7099 (mmtm) REVERT: T 140 SER cc_start: 0.7190 (p) cc_final: 0.6820 (t) REVERT: T 169 GLN cc_start: 0.6745 (mm-40) cc_final: 0.5934 (pm20) REVERT: U 288 PHE cc_start: 0.7764 (m-80) cc_final: 0.6955 (m-80) REVERT: V 50 MET cc_start: 0.7922 (ptm) cc_final: 0.7452 (ptt) REVERT: V 73 GLN cc_start: 0.8010 (tp40) cc_final: 0.6700 (pm20) REVERT: V 114 PHE cc_start: 0.6524 (OUTLIER) cc_final: 0.6268 (m-80) REVERT: V 129 PHE cc_start: 0.6004 (m-80) cc_final: 0.5723 (t80) REVERT: V 204 HIS cc_start: 0.7767 (OUTLIER) cc_final: 0.7287 (p-80) REVERT: V 244 MET cc_start: 0.7883 (tpp) cc_final: 0.7640 (tpp) REVERT: V 253 LYS cc_start: 0.8223 (mttt) cc_final: 0.7935 (tmtt) REVERT: W 87 MET cc_start: 0.6682 (mmm) cc_final: 0.6040 (mmm) REVERT: W 183 GLU cc_start: 0.6092 (tm-30) cc_final: 0.5851 (tm-30) REVERT: W 190 ILE cc_start: 0.7059 (mm) cc_final: 0.6493 (pt) REVERT: Z 444 GLU cc_start: 0.6329 (tm-30) cc_final: 0.5136 (pt0) REVERT: Z 491 LEU cc_start: 0.8143 (OUTLIER) cc_final: 0.7909 (tt) REVERT: Z 622 HIS cc_start: 0.8187 (m-70) cc_final: 0.7834 (m-70) REVERT: Z 874 ASN cc_start: 0.5524 (m-40) cc_final: 0.4823 (m-40) REVERT: Z 973 TYR cc_start: 0.7131 (t80) cc_final: 0.6847 (t80) outliers start: 731 outliers final: 498 residues processed: 2278 average time/residue: 0.8826 time to fit residues: 3491.4951 Evaluate side-chains 2089 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 542 poor density : 1547 time to evaluate : 8.718 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 37 SER Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 70 ASP Chi-restraints excluded: chain 1 residue 91 THR Chi-restraints excluded: chain 1 residue 104 LEU Chi-restraints excluded: chain 1 residue 107 GLU Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 170 THR Chi-restraints excluded: chain 2 residue 35 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 77 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 94 LEU Chi-restraints excluded: chain 2 residue 107 SER Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 208 GLU Chi-restraints excluded: chain 3 residue 19 ASP Chi-restraints excluded: chain 3 residue 23 ILE Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 58 THR Chi-restraints excluded: chain 3 residue 73 LEU Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 135 ASP Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 141 THR Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 195 VAL Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain 4 residue 4 ILE Chi-restraints excluded: chain 4 residue 26 SER Chi-restraints excluded: chain 4 residue 100 VAL Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 4 residue 120 ASP Chi-restraints excluded: chain 4 residue 136 SER Chi-restraints excluded: chain 4 residue 161 LEU Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 96 THR Chi-restraints excluded: chain 5 residue 120 MET Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain 5 residue 138 CYS Chi-restraints excluded: chain 5 residue 175 MET Chi-restraints excluded: chain 5 residue 201 ILE Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 5 residue 252 LEU Chi-restraints excluded: chain 5 residue 277 GLU Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 5 residue 286 ILE Chi-restraints excluded: chain 6 residue 46 THR Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 72 SER Chi-restraints excluded: chain 6 residue 89 ASN Chi-restraints excluded: chain 6 residue 91 VAL Chi-restraints excluded: chain 6 residue 119 LYS Chi-restraints excluded: chain 6 residue 170 ASP Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 82 THR Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain 7 residue 91 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 LEU Chi-restraints excluded: chain 7 residue 131 THR Chi-restraints excluded: chain 7 residue 168 VAL Chi-restraints excluded: chain 7 residue 175 LEU Chi-restraints excluded: chain 7 residue 224 SER Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 32 ILE Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 44 TYR Chi-restraints excluded: chain b residue 58 ASP Chi-restraints excluded: chain b residue 88 GLN Chi-restraints excluded: chain b residue 113 THR Chi-restraints excluded: chain b residue 170 THR Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 54 ILE Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain i residue 80 ASP Chi-restraints excluded: chain i residue 95 HIS Chi-restraints excluded: chain i residue 106 VAL Chi-restraints excluded: chain i residue 107 SER Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 166 VAL Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 201 ASN Chi-restraints excluded: chain i residue 203 ASP Chi-restraints excluded: chain i residue 205 CYS Chi-restraints excluded: chain i residue 214 GLU Chi-restraints excluded: chain h residue 11 ILE Chi-restraints excluded: chain h residue 13 VAL Chi-restraints excluded: chain h residue 23 ILE Chi-restraints excluded: chain h residue 25 CYS Chi-restraints excluded: chain h residue 38 ASN Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain h residue 105 VAL Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain g residue 17 SER Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 54 VAL Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain g residue 125 LYS Chi-restraints excluded: chain g residue 166 GLN Chi-restraints excluded: chain g residue 181 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 79 LEU Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 100 TRP Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 THR Chi-restraints excluded: chain e residue 46 THR Chi-restraints excluded: chain e residue 54 ILE Chi-restraints excluded: chain e residue 56 SER Chi-restraints excluded: chain e residue 71 MET Chi-restraints excluded: chain e residue 112 ILE Chi-restraints excluded: chain e residue 125 TYR Chi-restraints excluded: chain e residue 128 THR Chi-restraints excluded: chain e residue 212 GLU Chi-restraints excluded: chain e residue 223 ILE Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 58 ASP Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 83 VAL Chi-restraints excluded: chain a residue 90 ILE Chi-restraints excluded: chain a residue 96 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 120 LEU Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 263 THR Chi-restraints excluded: chain A residue 38 THR Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 55 SER Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 92 ASN Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 105 ARG Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 145 SER Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 181 ASN Chi-restraints excluded: chain A residue 184 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 198 SER Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 28 VAL Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 60 THR Chi-restraints excluded: chain B residue 78 MET Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 97 TYR Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 140 ASP Chi-restraints excluded: chain B residue 143 ASN Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 164 ILE Chi-restraints excluded: chain B residue 172 LYS Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 209 ILE Chi-restraints excluded: chain C residue 4 ARG Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 21 GLN Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 89 ASN Chi-restraints excluded: chain C residue 116 SER Chi-restraints excluded: chain C residue 118 ILE Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 168 ASN Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain D residue 27 VAL Chi-restraints excluded: chain D residue 32 CYS Chi-restraints excluded: chain D residue 57 THR Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 119 ARG Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 146 LYS Chi-restraints excluded: chain D residue 163 THR Chi-restraints excluded: chain D residue 164 ILE Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 71 ASP Chi-restraints excluded: chain E residue 76 CYS Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 143 LEU Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 184 LEU Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain E residue 225 GLN Chi-restraints excluded: chain E residue 246 LYS Chi-restraints excluded: chain F residue 9 ASP Chi-restraints excluded: chain F residue 77 LEU Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 113 CYS Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 130 VAL Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 223 THR Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 52 LYS Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 68 GLN Chi-restraints excluded: chain G residue 72 ARG Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 107 ILE Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 171 SER Chi-restraints excluded: chain G residue 176 LEU Chi-restraints excluded: chain G residue 179 LEU Chi-restraints excluded: chain G residue 200 ILE Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain c residue 22 GLU Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 42 SER Chi-restraints excluded: chain c residue 68 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 164 VAL Chi-restraints excluded: chain c residue 218 PHE Chi-restraints excluded: chain c residue 235 THR Chi-restraints excluded: chain c residue 243 GLU Chi-restraints excluded: chain c residue 245 LEU Chi-restraints excluded: chain j residue 82 TYR Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 198 GLU Chi-restraints excluded: chain j residue 211 LEU Chi-restraints excluded: chain j residue 218 ASN Chi-restraints excluded: chain j residue 220 ASP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 19 LEU Chi-restraints excluded: chain d residue 29 ILE Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 63 THR Chi-restraints excluded: chain d residue 77 VAL Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 148 LEU Chi-restraints excluded: chain d residue 188 ASP Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 229 ILE Chi-restraints excluded: chain n residue 17 ILE Chi-restraints excluded: chain n residue 43 VAL Chi-restraints excluded: chain n residue 46 CYS Chi-restraints excluded: chain n residue 58 ARG Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 106 VAL Chi-restraints excluded: chain n residue 194 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain n residue 238 GLN Chi-restraints excluded: chain m residue 12 VAL Chi-restraints excluded: chain m residue 15 PHE Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 55 THR Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain m residue 111 SER Chi-restraints excluded: chain m residue 117 CYS Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 172 ILE Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 73 SER Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain k residue 9 ASP Chi-restraints excluded: chain k residue 35 THR Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 77 VAL Chi-restraints excluded: chain k residue 94 GLU Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain k residue 137 ILE Chi-restraints excluded: chain k residue 248 ASN Chi-restraints excluded: chain H residue 102 CYS Chi-restraints excluded: chain H residue 147 ILE Chi-restraints excluded: chain H residue 164 SER Chi-restraints excluded: chain H residue 174 VAL Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 263 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 355 THR Chi-restraints excluded: chain H residue 360 THR Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 452 SER Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 120 VAL Chi-restraints excluded: chain I residue 159 VAL Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 192 GLN Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 322 VAL Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain I residue 362 LEU Chi-restraints excluded: chain I residue 369 MET Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain J residue 26 LYS Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 100 LYS Chi-restraints excluded: chain J residue 101 ASP Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 138 MET Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 268 VAL Chi-restraints excluded: chain J residue 299 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 305 LEU Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain J residue 327 ILE Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 89 ILE Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 119 VAL Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 161 MET Chi-restraints excluded: chain K residue 169 VAL Chi-restraints excluded: chain K residue 203 ILE Chi-restraints excluded: chain K residue 229 SER Chi-restraints excluded: chain K residue 296 LEU Chi-restraints excluded: chain K residue 297 ILE Chi-restraints excluded: chain K residue 311 ASN Chi-restraints excluded: chain K residue 398 ASN Chi-restraints excluded: chain L residue 115 GLU Chi-restraints excluded: chain L residue 146 VAL Chi-restraints excluded: chain L residue 148 LEU Chi-restraints excluded: chain L residue 156 MET Chi-restraints excluded: chain L residue 187 THR Chi-restraints excluded: chain L residue 263 ILE Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 358 LEU Chi-restraints excluded: chain L residue 406 ASP Chi-restraints excluded: chain L residue 414 ASP Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 145 LEU Chi-restraints excluded: chain M residue 167 VAL Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 193 LEU Chi-restraints excluded: chain M residue 256 ILE Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 288 THR Chi-restraints excluded: chain M residue 298 ASP Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 101 ILE Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 165 ILE Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 418 ASP Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 216 ASP Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 236 HIS Chi-restraints excluded: chain O residue 269 LEU Chi-restraints excluded: chain O residue 284 GLU Chi-restraints excluded: chain O residue 286 PHE Chi-restraints excluded: chain O residue 341 ILE Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 117 SER Chi-restraints excluded: chain P residue 136 ARG Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 168 TYR Chi-restraints excluded: chain P residue 171 MET Chi-restraints excluded: chain P residue 227 ILE Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 257 TRP Chi-restraints excluded: chain P residue 263 HIS Chi-restraints excluded: chain P residue 271 SER Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 276 LEU Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 384 VAL Chi-restraints excluded: chain P residue 401 ASN Chi-restraints excluded: chain P residue 419 VAL Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 97 LEU Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain Q residue 150 GLN Chi-restraints excluded: chain Q residue 175 VAL Chi-restraints excluded: chain Q residue 177 VAL Chi-restraints excluded: chain Q residue 180 LEU Chi-restraints excluded: chain Q residue 237 SER Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 265 MET Chi-restraints excluded: chain Q residue 277 ASP Chi-restraints excluded: chain Q residue 341 THR Chi-restraints excluded: chain Q residue 350 ILE Chi-restraints excluded: chain Q residue 356 CYS Chi-restraints excluded: chain Q residue 390 LEU Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain Q residue 426 LEU Chi-restraints excluded: chain R residue 97 GLU Chi-restraints excluded: chain R residue 112 GLU Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 219 LEU Chi-restraints excluded: chain R residue 264 THR Chi-restraints excluded: chain R residue 279 LEU Chi-restraints excluded: chain R residue 300 ASP Chi-restraints excluded: chain R residue 321 TYR Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 344 SER Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain R residue 414 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 51 ARG Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 82 TYR Chi-restraints excluded: chain S residue 142 VAL Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 303 ASN Chi-restraints excluded: chain S residue 357 LEU Chi-restraints excluded: chain S residue 371 LEU Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 409 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 56 MET Chi-restraints excluded: chain T residue 73 PHE Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 118 ASN Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 202 LEU Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 260 ILE Chi-restraints excluded: chain U residue 15 LEU Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 51 SER Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 123 VAL Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 225 ILE Chi-restraints excluded: chain V residue 35 LEU Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 195 HIS Chi-restraints excluded: chain V residue 204 HIS Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain V residue 262 THR Chi-restraints excluded: chain W residue 137 VAL Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 114 SER Chi-restraints excluded: chain Z residue 206 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 249 MET Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 491 LEU Chi-restraints excluded: chain Z residue 546 ILE Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 751 ASP Chi-restraints excluded: chain Z residue 771 HIS Chi-restraints excluded: chain Z residue 772 ILE Chi-restraints excluded: chain Z residue 809 MET Chi-restraints excluded: chain Z residue 817 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1245 optimal weight: 50.0000 chunk 145 optimal weight: 1.9990 chunk 735 optimal weight: 0.9980 chunk 943 optimal weight: 7.9990 chunk 730 optimal weight: 0.0370 chunk 1087 optimal weight: 0.9980 chunk 721 optimal weight: 0.9990 chunk 1286 optimal weight: 1.9990 chunk 805 optimal weight: 0.5980 chunk 784 optimal weight: 0.9980 chunk 594 optimal weight: 0.9990 overall best weight: 0.7258 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 72 ASN ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 264 GLN b 160 ASN ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 72 ASN h 157 ASN h 204 GLN g 63 ASN g 65 GLN ** f 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 55 ASN e 113 GLN ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 GLN A 251 GLN B 41 ASN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 ASN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 23 GLN ** l 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 365 HIS J 379 GLN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 388 GLN ** L 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 55 ASN M 310 ASN ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 425 ASN N 510 HIS ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 178 HIS Q 392 GLN ** R 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 287 GLN R 340 GLN S 79 ASN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 378 GLN T 165 GLN U 75 ASN V 190 HIS W 42 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 364 ASN ** Z 766 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7591 moved from start: 0.8166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 108128 Z= 0.190 Angle : 0.654 12.161 146085 Z= 0.330 Chirality : 0.044 0.275 16606 Planarity : 0.004 0.070 18812 Dihedral : 4.675 48.027 14641 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 16.45 Ramachandran Plot: Outliers : 0.14 % Allowed : 3.91 % Favored : 95.95 % Rotamer: Outliers : 3.55 % Allowed : 21.29 % Favored : 75.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.10 (0.07), residues: 13400 helix: -0.21 (0.07), residues: 5829 sheet: -0.74 (0.11), residues: 1970 loop : -1.15 (0.08), residues: 5601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP i 71 HIS 0.029 0.001 HIS Z 771 PHE 0.044 0.002 PHE I 135 TYR 0.031 0.002 TYR l 59 ARG 0.017 0.001 ARG L 289 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2292 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 1879 time to evaluate : 9.426 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 47 ASN cc_start: 0.8649 (t0) cc_final: 0.8407 (t0) REVERT: 1 55 ARG cc_start: 0.8634 (OUTLIER) cc_final: 0.7983 (ttm-80) REVERT: 1 89 TYR cc_start: 0.8331 (m-80) cc_final: 0.7772 (m-10) REVERT: 1 106 TYR cc_start: 0.8293 (t80) cc_final: 0.7749 (t80) REVERT: 1 163 GLU cc_start: 0.8384 (mp0) cc_final: 0.8155 (mp0) REVERT: 2 98 TYR cc_start: 0.9020 (t80) cc_final: 0.8719 (t80) REVERT: 2 133 ASP cc_start: 0.8574 (m-30) cc_final: 0.8330 (m-30) REVERT: 2 168 GLU cc_start: 0.8404 (tp30) cc_final: 0.8044 (tp30) REVERT: 2 236 ARG cc_start: 0.8512 (mtm-85) cc_final: 0.8180 (mmt-90) REVERT: 3 202 MET cc_start: 0.8693 (pmm) cc_final: 0.7955 (pmm) REVERT: 4 82 SER cc_start: 0.9301 (m) cc_final: 0.8892 (t) REVERT: 4 124 THR cc_start: 0.9258 (m) cc_final: 0.9032 (p) REVERT: 4 158 LEU cc_start: 0.9052 (mm) cc_final: 0.8570 (mp) REVERT: 5 76 THR cc_start: 0.6936 (m) cc_final: 0.6699 (p) REVERT: 5 164 GLN cc_start: 0.8575 (tm-30) cc_final: 0.8212 (tm-30) REVERT: 6 135 GLU cc_start: 0.8422 (mt-10) cc_final: 0.7939 (pm20) REVERT: 7 183 MET cc_start: 0.8863 (mmm) cc_final: 0.8525 (mmm) REVERT: b 103 GLU cc_start: 0.8581 (mm-30) cc_final: 0.8361 (mm-30) REVERT: b 157 CYS cc_start: 0.8611 (t) cc_final: 0.8007 (t) REVERT: i 32 ILE cc_start: 0.9185 (pt) cc_final: 0.8865 (mp) REVERT: i 107 SER cc_start: 0.9219 (m) cc_final: 0.8956 (p) REVERT: i 192 ILE cc_start: 0.9135 (mm) cc_final: 0.8899 (mm) REVERT: i 194 ASN cc_start: 0.8526 (t0) cc_final: 0.8016 (t0) REVERT: h 32 GLN cc_start: 0.8388 (mt0) cc_final: 0.8067 (mm-40) REVERT: h 39 LYS cc_start: 0.8632 (OUTLIER) cc_final: 0.8282 (mtmm) REVERT: h 103 TYR cc_start: 0.8421 (m-80) cc_final: 0.8202 (m-10) REVERT: h 197 LYS cc_start: 0.9136 (tttt) cc_final: 0.8935 (ttpt) REVERT: g 25 ILE cc_start: 0.8515 (mm) cc_final: 0.8298 (mp) REVERT: g 128 LEU cc_start: 0.8599 (mm) cc_final: 0.8394 (mp) REVERT: f 198 LYS cc_start: 0.8216 (tttt) cc_final: 0.7712 (tptt) REVERT: e 47 ARG cc_start: 0.8643 (ttm170) cc_final: 0.8152 (ttm170) REVERT: e 94 TYR cc_start: 0.8887 (t80) cc_final: 0.8674 (t80) REVERT: e 240 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7179 (ttm110) REVERT: a 40 THR cc_start: 0.8456 (OUTLIER) cc_final: 0.8201 (p) REVERT: a 115 ASP cc_start: 0.8104 (p0) cc_final: 0.7645 (m-30) REVERT: a 127 GLU cc_start: 0.8474 (tp30) cc_final: 0.7863 (tp30) REVERT: a 195 GLU cc_start: 0.7297 (tm-30) cc_final: 0.6939 (tp30) REVERT: A 107 LYS cc_start: 0.8915 (tttt) cc_final: 0.8530 (ttpt) REVERT: A 112 MET cc_start: 0.7704 (tpp) cc_final: 0.7393 (tpp) REVERT: A 156 LYS cc_start: 0.8982 (ttpp) cc_final: 0.8716 (ttmm) REVERT: A 158 ASP cc_start: 0.7696 (p0) cc_final: 0.7226 (m-30) REVERT: B 61 LEU cc_start: 0.8432 (tt) cc_final: 0.8149 (tp) REVERT: B 140 ASP cc_start: 0.7003 (OUTLIER) cc_final: 0.6629 (p0) REVERT: B 205 ASN cc_start: 0.8180 (p0) cc_final: 0.7691 (p0) REVERT: C 4 ARG cc_start: 0.7221 (OUTLIER) cc_final: 0.6837 (ptm160) REVERT: C 31 HIS cc_start: 0.8236 (OUTLIER) cc_final: 0.7867 (t-90) REVERT: C 103 ASN cc_start: 0.8407 (t0) cc_final: 0.8061 (t0) REVERT: C 120 GLN cc_start: 0.7522 (tp40) cc_final: 0.7189 (tm-30) REVERT: C 206 LEU cc_start: 0.7910 (tp) cc_final: 0.7477 (tt) REVERT: D 22 TYR cc_start: 0.8837 (m-80) cc_final: 0.8502 (m-80) REVERT: D 177 LYS cc_start: 0.8141 (pptt) cc_final: 0.7124 (ptpp) REVERT: D 200 LEU cc_start: 0.7777 (mt) cc_final: 0.6801 (pp) REVERT: E 104 ASP cc_start: 0.7469 (t0) cc_final: 0.7202 (t0) REVERT: E 114 GLN cc_start: 0.8587 (mm-40) cc_final: 0.8322 (tp-100) REVERT: E 122 ARG cc_start: 0.8567 (tpp-160) cc_final: 0.8354 (tpp-160) REVERT: F 41 ASN cc_start: 0.7744 (m110) cc_final: 0.7385 (m110) REVERT: F 100 ASN cc_start: 0.8805 (t0) cc_final: 0.8496 (t0) REVERT: F 117 GLN cc_start: 0.8259 (tm-30) cc_final: 0.7861 (tm-30) REVERT: G 25 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7939 (mt-10) REVERT: G 57 LYS cc_start: 0.8642 (mmmt) cc_final: 0.8388 (mmtm) REVERT: j 198 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7148 (pp20) REVERT: d 168 ASN cc_start: 0.7367 (m110) cc_final: 0.7096 (m110) REVERT: n 139 ASP cc_start: 0.8505 (t0) cc_final: 0.8231 (t0) REVERT: n 159 TRP cc_start: 0.7816 (m-10) cc_final: 0.7561 (m-10) REVERT: n 194 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8306 (tp) REVERT: n 213 THR cc_start: 0.7966 (m) cc_final: 0.7636 (p) REVERT: m 197 GLU cc_start: 0.8754 (OUTLIER) cc_final: 0.8098 (mp0) REVERT: l 82 ARG cc_start: 0.8188 (tpp-160) cc_final: 0.7841 (tpp-160) REVERT: l 114 ASP cc_start: 0.8621 (m-30) cc_final: 0.8158 (m-30) REVERT: l 146 GLU cc_start: 0.7801 (tm-30) cc_final: 0.6685 (tm-30) REVERT: l 148 GLN cc_start: 0.8070 (mp10) cc_final: 0.7129 (mp10) REVERT: H 98 GLN cc_start: 0.7316 (tp40) cc_final: 0.7106 (mt0) REVERT: H 256 LYS cc_start: 0.4293 (OUTLIER) cc_final: 0.3627 (pttm) REVERT: H 290 MET cc_start: 0.8223 (mmm) cc_final: 0.7987 (mmm) REVERT: H 330 GLN cc_start: 0.8837 (pt0) cc_final: 0.8620 (pt0) REVERT: H 423 CYS cc_start: 0.8045 (m) cc_final: 0.7415 (t) REVERT: I 119 ILE cc_start: 0.8604 (mm) cc_final: 0.8110 (mt) REVERT: I 192 GLN cc_start: 0.7477 (mt0) cc_final: 0.7150 (mp10) REVERT: I 193 GLU cc_start: 0.8252 (mp0) cc_final: 0.7898 (mp0) REVERT: I 214 LYS cc_start: 0.9449 (mmmt) cc_final: 0.8703 (ttpt) REVERT: I 289 THR cc_start: 0.6309 (OUTLIER) cc_final: 0.6075 (m) REVERT: I 314 ASP cc_start: 0.5289 (t0) cc_final: 0.4102 (m-30) REVERT: I 402 LEU cc_start: 0.8199 (mt) cc_final: 0.7543 (mm) REVERT: J 58 ILE cc_start: 0.7748 (tp) cc_final: 0.7495 (tp) REVERT: J 107 LEU cc_start: 0.8950 (mt) cc_final: 0.8093 (pp) REVERT: J 108 LYS cc_start: 0.8040 (mptt) cc_final: 0.7632 (mmtm) REVERT: J 110 SER cc_start: 0.9012 (m) cc_final: 0.8371 (t) REVERT: J 121 MET cc_start: 0.7132 (mmm) cc_final: 0.6574 (mmm) REVERT: J 137 MET cc_start: 0.2882 (ttt) cc_final: 0.2350 (ttp) REVERT: J 138 MET cc_start: 0.6134 (mmm) cc_final: 0.3903 (ppp) REVERT: J 345 LYS cc_start: 0.7989 (tttt) cc_final: 0.7664 (tppt) REVERT: K 54 LEU cc_start: 0.8711 (mm) cc_final: 0.8465 (mp) REVERT: K 122 ILE cc_start: 0.8969 (mp) cc_final: 0.8636 (pt) REVERT: K 197 LEU cc_start: 0.8849 (mt) cc_final: 0.8464 (tp) REVERT: K 221 MET cc_start: 0.6551 (mmt) cc_final: 0.5343 (mtt) REVERT: K 236 ARG cc_start: 0.8415 (ptt-90) cc_final: 0.8119 (ptt90) REVERT: K 306 PHE cc_start: 0.7490 (m-80) cc_final: 0.6959 (m-80) REVERT: L 96 LYS cc_start: 0.8556 (mttt) cc_final: 0.8264 (mmmm) REVERT: L 154 THR cc_start: 0.8420 (p) cc_final: 0.8076 (t) REVERT: L 221 TYR cc_start: 0.9200 (p90) cc_final: 0.8836 (p90) REVERT: L 271 LYS cc_start: 0.8445 (mtmt) cc_final: 0.8200 (mtmm) REVERT: L 280 MET cc_start: 0.8125 (mmt) cc_final: 0.7674 (mmm) REVERT: L 301 ILE cc_start: 0.8632 (mp) cc_final: 0.8287 (mp) REVERT: L 306 MET cc_start: 0.7508 (mmt) cc_final: 0.7112 (mmt) REVERT: L 391 ILE cc_start: 0.9326 (mm) cc_final: 0.9039 (mm) REVERT: M 60 GLU cc_start: 0.8081 (mt-10) cc_final: 0.7610 (tp30) REVERT: M 230 LEU cc_start: 0.8100 (tp) cc_final: 0.7796 (tp) REVERT: M 258 GLU cc_start: 0.8017 (tp30) cc_final: 0.7523 (tm-30) REVERT: M 417 GLU cc_start: 0.7955 (tm-30) cc_final: 0.7598 (tm-30) REVERT: N 26 GLU cc_start: 0.8418 (pp20) cc_final: 0.8142 (tp30) REVERT: N 36 TRP cc_start: 0.7953 (p-90) cc_final: 0.7550 (p-90) REVERT: N 42 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8498 (mp0) REVERT: N 140 MET cc_start: 0.7839 (OUTLIER) cc_final: 0.6856 (tpt) REVERT: N 146 LYS cc_start: 0.5216 (mmtt) cc_final: 0.4799 (pttm) REVERT: N 167 GLU cc_start: 0.7575 (pt0) cc_final: 0.6948 (pt0) REVERT: N 204 SER cc_start: 0.7643 (OUTLIER) cc_final: 0.7271 (p) REVERT: N 267 GLN cc_start: 0.7127 (tp40) cc_final: 0.6542 (tm-30) REVERT: N 299 TYR cc_start: 0.7549 (m-80) cc_final: 0.7271 (m-10) REVERT: N 315 ASN cc_start: 0.7448 (m-40) cc_final: 0.7109 (m110) REVERT: N 577 SER cc_start: 0.8517 (t) cc_final: 0.8067 (p) REVERT: O 132 GLU cc_start: 0.7940 (mm-30) cc_final: 0.6537 (pt0) REVERT: O 284 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7090 (pm20) REVERT: P 32 CYS cc_start: 0.7930 (m) cc_final: 0.7231 (t) REVERT: P 101 MET cc_start: 0.6287 (mpp) cc_final: 0.5869 (tpp) REVERT: P 120 GLU cc_start: 0.8335 (mt-10) cc_final: 0.7657 (tp30) REVERT: P 136 ARG cc_start: 0.6162 (OUTLIER) cc_final: 0.4536 (tmm160) REVERT: P 150 GLU cc_start: 0.7351 (mt-10) cc_final: 0.6975 (tt0) REVERT: P 232 ARG cc_start: 0.8027 (OUTLIER) cc_final: 0.6784 (tpp80) REVERT: P 362 LEU cc_start: 0.8642 (mm) cc_final: 0.8287 (pp) REVERT: P 439 MET cc_start: 0.6477 (OUTLIER) cc_final: 0.5710 (mpp) REVERT: P 440 HIS cc_start: 0.5215 (OUTLIER) cc_final: 0.4625 (m-70) REVERT: Q 8 LEU cc_start: 0.5599 (OUTLIER) cc_final: 0.5344 (tp) REVERT: Q 102 GLU cc_start: 0.8747 (tp30) cc_final: 0.8322 (tm-30) REVERT: Q 112 ASP cc_start: 0.8063 (m-30) cc_final: 0.7173 (t0) REVERT: Q 180 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8797 (mm) REVERT: Q 240 PHE cc_start: 0.8131 (t80) cc_final: 0.7913 (t80) REVERT: Q 272 LEU cc_start: 0.8370 (mt) cc_final: 0.7877 (mt) REVERT: Q 304 GLU cc_start: 0.9084 (mt-10) cc_final: 0.8195 (tp30) REVERT: Q 326 MET cc_start: 0.8403 (tpp) cc_final: 0.7974 (tpp) REVERT: Q 348 CYS cc_start: 0.8363 (m) cc_final: 0.7919 (p) REVERT: Q 384 LYS cc_start: 0.8324 (mttt) cc_final: 0.8081 (mmtt) REVERT: Q 387 TYR cc_start: 0.8038 (m-80) cc_final: 0.7713 (m-80) REVERT: Q 414 GLU cc_start: 0.8215 (mm-30) cc_final: 0.7889 (mm-30) REVERT: Q 424 ASP cc_start: 0.8992 (m-30) cc_final: 0.8734 (m-30) REVERT: R 59 MET cc_start: 0.6264 (tpp) cc_final: 0.5870 (tpp) REVERT: R 62 TYR cc_start: 0.7333 (m-10) cc_final: 0.7042 (t80) REVERT: R 64 LYS cc_start: 0.7488 (tptm) cc_final: 0.7191 (mttt) REVERT: R 190 LYS cc_start: 0.8046 (mmtt) cc_final: 0.7553 (mtpt) REVERT: R 224 PHE cc_start: 0.7111 (m-10) cc_final: 0.6836 (m-10) REVERT: R 231 LEU cc_start: 0.8370 (tt) cc_final: 0.7913 (mt) REVERT: R 265 ASP cc_start: 0.7889 (m-30) cc_final: 0.7601 (m-30) REVERT: R 307 TYR cc_start: 0.7925 (m-10) cc_final: 0.7568 (m-80) REVERT: R 329 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7589 (m-10) REVERT: R 333 MET cc_start: 0.8110 (mpp) cc_final: 0.7791 (mmm) REVERT: R 342 LEU cc_start: 0.7157 (mt) cc_final: 0.6866 (pp) REVERT: S 269 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7305 (mm-30) REVERT: S 366 LYS cc_start: 0.8405 (mttt) cc_final: 0.8109 (tppt) REVERT: S 378 GLN cc_start: 0.7275 (mm110) cc_final: 0.6847 (tp-100) REVERT: T 56 MET cc_start: 0.6030 (mmt) cc_final: 0.5598 (mpp) REVERT: T 95 LYS cc_start: 0.7278 (pptt) cc_final: 0.7042 (mmtm) REVERT: T 169 GLN cc_start: 0.6656 (mm-40) cc_final: 0.5933 (pm20) REVERT: U 60 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6911 (mm-30) REVERT: U 205 LYS cc_start: 0.9198 (mttt) cc_final: 0.8796 (mttp) REVERT: U 274 MET cc_start: 0.5285 (mtp) cc_final: 0.4829 (tpt) REVERT: U 288 PHE cc_start: 0.7501 (m-80) cc_final: 0.6540 (m-80) REVERT: V 47 MET cc_start: 0.4759 (mmp) cc_final: 0.3864 (tpp) REVERT: V 48 GLU cc_start: 0.6567 (mt-10) cc_final: 0.6259 (mt-10) REVERT: V 73 GLN cc_start: 0.7465 (tp40) cc_final: 0.5953 (tp40) REVERT: V 129 PHE cc_start: 0.5985 (m-80) cc_final: 0.5553 (t80) REVERT: V 145 GLN cc_start: 0.8284 (OUTLIER) cc_final: 0.7874 (tm-30) REVERT: V 204 HIS cc_start: 0.7866 (OUTLIER) cc_final: 0.7413 (p-80) REVERT: V 253 LYS cc_start: 0.8184 (mttt) cc_final: 0.7778 (tmtt) REVERT: V 264 GLU cc_start: 0.7020 (tt0) cc_final: 0.6550 (mm-30) REVERT: W 69 PHE cc_start: 0.7144 (p90) cc_final: 0.6931 (p90) REVERT: W 87 MET cc_start: 0.6644 (mmm) cc_final: 0.5970 (mmm) REVERT: W 183 GLU cc_start: 0.6141 (tm-30) cc_final: 0.5886 (tm-30) REVERT: W 190 ILE cc_start: 0.6962 (mm) cc_final: 0.6731 (pt) REVERT: Z 210 TYR cc_start: 0.7196 (m-80) cc_final: 0.6956 (m-80) REVERT: Z 359 LYS cc_start: 0.7714 (tttm) cc_final: 0.7257 (pttm) REVERT: Z 411 LYS cc_start: 0.6136 (mmtt) cc_final: 0.5149 (ptpt) REVERT: Z 491 LEU cc_start: 0.8355 (OUTLIER) cc_final: 0.8132 (tt) REVERT: Z 546 ILE cc_start: 0.6987 (mm) cc_final: 0.6414 (tt) REVERT: Z 622 HIS cc_start: 0.8039 (m-70) cc_final: 0.7598 (m-70) outliers start: 413 outliers final: 273 residues processed: 2156 average time/residue: 0.8904 time to fit residues: 3348.2797 Evaluate side-chains 1996 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1698 time to evaluate : 8.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 55 ARG Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 107 GLU Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 77 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 208 GLU Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 100 VAL Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 175 MET Chi-restraints excluded: chain 5 residue 252 LEU Chi-restraints excluded: chain 5 residue 277 GLU Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 6 residue 46 THR Chi-restraints excluded: chain 7 residue 55 ILE Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain 7 residue 168 VAL Chi-restraints excluded: chain b residue 32 ILE Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 54 ILE Chi-restraints excluded: chain i residue 72 CYS Chi-restraints excluded: chain i residue 95 HIS Chi-restraints excluded: chain i residue 98 TYR Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 148 THR Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 203 ASP Chi-restraints excluded: chain i residue 205 CYS Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain f residue 112 ILE Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain e residue 71 MET Chi-restraints excluded: chain e residue 125 TYR Chi-restraints excluded: chain e residue 223 ILE Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 105 ARG Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 11 THR Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 97 TYR Chi-restraints excluded: chain B residue 140 ASP Chi-restraints excluded: chain B residue 172 LYS Chi-restraints excluded: chain B residue 247 LEU Chi-restraints excluded: chain C residue 4 ARG Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 169 THR Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain D residue 32 CYS Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 146 LYS Chi-restraints excluded: chain D residue 164 ILE Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 113 THR Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain E residue 246 LYS Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 80 ASP Chi-restraints excluded: chain F residue 113 CYS Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 130 VAL Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 223 THR Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 68 GLN Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 165 THR Chi-restraints excluded: chain G residue 171 SER Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 42 SER Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 169 THR Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 198 GLU Chi-restraints excluded: chain j residue 220 ASP Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 77 VAL Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 148 LEU Chi-restraints excluded: chain d residue 188 ASP Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain n residue 17 ILE Chi-restraints excluded: chain n residue 194 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 15 PHE Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 36 THR Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 55 THR Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 117 CYS Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain l residue 130 VAL Chi-restraints excluded: chain k residue 52 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 94 GLU Chi-restraints excluded: chain k residue 116 LEU Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain H residue 99 VAL Chi-restraints excluded: chain H residue 164 SER Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 263 VAL Chi-restraints excluded: chain H residue 356 ASN Chi-restraints excluded: chain H residue 405 GLU Chi-restraints excluded: chain H residue 434 ARG Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 122 SER Chi-restraints excluded: chain I residue 149 LEU Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 167 MET Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 289 THR Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain I residue 362 LEU Chi-restraints excluded: chain I residue 369 MET Chi-restraints excluded: chain I residue 393 GLN Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 245 ILE Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 299 ILE Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain J residue 327 ILE Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 104 ASP Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 146 LEU Chi-restraints excluded: chain K residue 201 ILE Chi-restraints excluded: chain K residue 204 ASP Chi-restraints excluded: chain K residue 296 LEU Chi-restraints excluded: chain L residue 146 VAL Chi-restraints excluded: chain L residue 249 SER Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 316 ASP Chi-restraints excluded: chain L residue 406 ASP Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 136 ASP Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 193 LEU Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 265 ASP Chi-restraints excluded: chain M residue 298 ASP Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 204 SER Chi-restraints excluded: chain N residue 311 ILE Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 555 ILE Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 621 THR Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 126 ILE Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 236 HIS Chi-restraints excluded: chain O residue 269 LEU Chi-restraints excluded: chain O residue 284 GLU Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 103 TYR Chi-restraints excluded: chain P residue 136 ARG Chi-restraints excluded: chain P residue 148 LYS Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 401 ASN Chi-restraints excluded: chain P residue 420 ASP Chi-restraints excluded: chain P residue 439 MET Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 8 LEU Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain Q residue 180 LEU Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 350 ILE Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 219 LEU Chi-restraints excluded: chain R residue 300 ASP Chi-restraints excluded: chain R residue 321 TYR Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 344 SER Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 409 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 118 ASN Chi-restraints excluded: chain T residue 165 GLN Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain U residue 15 LEU Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain V residue 35 LEU Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 145 GLN Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 195 HIS Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 204 HIS Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain W residue 42 ASN Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 346 LEU Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 491 LEU Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 766 HIS Chi-restraints excluded: chain Z residue 771 HIS Chi-restraints excluded: chain Z residue 772 ILE Chi-restraints excluded: chain Z residue 809 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 796 optimal weight: 0.0370 chunk 513 optimal weight: 6.9990 chunk 768 optimal weight: 2.9990 chunk 387 optimal weight: 5.9990 chunk 252 optimal weight: 6.9990 chunk 249 optimal weight: 0.0770 chunk 818 optimal weight: 0.5980 chunk 876 optimal weight: 9.9990 chunk 636 optimal weight: 7.9990 chunk 119 optimal weight: 0.6980 chunk 1011 optimal weight: 0.9990 overall best weight: 0.4818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 120 GLN ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 283 ASN 6 27 ASN ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 63 ASN ** g 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 27 ASN ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 113 GLN ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 GLN A 41 ASN B 41 ASN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 16 HIS n 94 GLN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 121 GLN ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 GLN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 244 HIS ** L 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 423 GLN ** N 703 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 263 HIS Q 346 ASN ** R 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 261 HIS V 145 GLN V 190 HIS ** V 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 279 HIS V 291 ASN W 80 GLN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 766 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 771 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7565 moved from start: 0.8189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 108128 Z= 0.176 Angle : 0.634 15.611 146085 Z= 0.317 Chirality : 0.044 0.286 16606 Planarity : 0.004 0.066 18812 Dihedral : 4.408 48.344 14641 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 15.72 Ramachandran Plot: Outliers : 0.14 % Allowed : 4.21 % Favored : 95.65 % Rotamer: Outliers : 2.98 % Allowed : 22.14 % Favored : 74.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.85 (0.07), residues: 13400 helix: 0.02 (0.07), residues: 5845 sheet: -0.65 (0.11), residues: 1980 loop : -1.03 (0.08), residues: 5575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP j 179 HIS 0.022 0.001 HIS V 190 PHE 0.040 0.002 PHE I 135 TYR 0.031 0.001 TYR Z 973 ARG 0.011 0.000 ARG Q 332 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2205 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1858 time to evaluate : 9.326 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 106 TYR cc_start: 0.8238 (t80) cc_final: 0.7744 (t80) REVERT: 2 88 ILE cc_start: 0.9040 (tp) cc_final: 0.8826 (tp) REVERT: 2 98 TYR cc_start: 0.8980 (t80) cc_final: 0.8717 (t80) REVERT: 2 114 GLN cc_start: 0.8777 (mt0) cc_final: 0.8554 (mt0) REVERT: 2 133 ASP cc_start: 0.8503 (m-30) cc_final: 0.8276 (m-30) REVERT: 2 236 ARG cc_start: 0.8546 (mtm-85) cc_final: 0.8197 (mmt-90) REVERT: 3 135 ASP cc_start: 0.7505 (OUTLIER) cc_final: 0.7078 (p0) REVERT: 3 149 MET cc_start: 0.9080 (mmm) cc_final: 0.8621 (mpp) REVERT: 3 202 MET cc_start: 0.8699 (pmm) cc_final: 0.7887 (pmm) REVERT: 4 82 SER cc_start: 0.9295 (m) cc_final: 0.8897 (t) REVERT: 4 124 THR cc_start: 0.9231 (m) cc_final: 0.9014 (p) REVERT: 5 76 THR cc_start: 0.6915 (m) cc_final: 0.6703 (p) REVERT: 5 163 TYR cc_start: 0.7984 (t80) cc_final: 0.7725 (t80) REVERT: 5 164 GLN cc_start: 0.8406 (tm-30) cc_final: 0.8034 (tm-30) REVERT: b 83 GLU cc_start: 0.8653 (tt0) cc_final: 0.8289 (tt0) REVERT: i 32 ILE cc_start: 0.9156 (pt) cc_final: 0.8868 (mp) REVERT: i 107 SER cc_start: 0.9332 (m) cc_final: 0.9106 (p) REVERT: i 192 ILE cc_start: 0.9104 (mm) cc_final: 0.8838 (mm) REVERT: i 194 ASN cc_start: 0.8426 (t0) cc_final: 0.8180 (t0) REVERT: h 15 MET cc_start: 0.8168 (ptp) cc_final: 0.7914 (ptp) REVERT: h 32 GLN cc_start: 0.8437 (mt0) cc_final: 0.8167 (mm-40) REVERT: h 39 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8355 (mtmm) REVERT: h 69 TYR cc_start: 0.9310 (t80) cc_final: 0.8996 (t80) REVERT: h 103 TYR cc_start: 0.8340 (m-80) cc_final: 0.8066 (m-10) REVERT: g 25 ILE cc_start: 0.8580 (mm) cc_final: 0.8360 (mp) REVERT: g 152 MET cc_start: 0.7099 (mmm) cc_final: 0.6739 (mmm) REVERT: g 156 GLU cc_start: 0.6704 (tm-30) cc_final: 0.6087 (tm-30) REVERT: f 198 LYS cc_start: 0.8343 (tttt) cc_final: 0.7452 (tptt) REVERT: e 47 ARG cc_start: 0.8466 (ttm170) cc_final: 0.7874 (ttm170) REVERT: e 166 MET cc_start: 0.8039 (mmm) cc_final: 0.7607 (tpt) REVERT: e 240 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.6948 (ttm110) REVERT: a 40 THR cc_start: 0.8536 (OUTLIER) cc_final: 0.8320 (p) REVERT: a 102 ASP cc_start: 0.7599 (m-30) cc_final: 0.7319 (m-30) REVERT: a 115 ASP cc_start: 0.8091 (p0) cc_final: 0.7618 (m-30) REVERT: A 107 LYS cc_start: 0.8893 (tttt) cc_final: 0.8631 (ttpt) REVERT: A 112 MET cc_start: 0.7667 (tpp) cc_final: 0.7342 (tpp) REVERT: A 156 LYS cc_start: 0.8917 (ttpp) cc_final: 0.8697 (ttmm) REVERT: A 158 ASP cc_start: 0.7832 (p0) cc_final: 0.7483 (m-30) REVERT: B 245 ASP cc_start: 0.7848 (m-30) cc_final: 0.7645 (m-30) REVERT: C 4 ARG cc_start: 0.7150 (OUTLIER) cc_final: 0.6876 (ptm160) REVERT: C 29 ILE cc_start: 0.8789 (mm) cc_final: 0.8531 (mm) REVERT: C 31 HIS cc_start: 0.8229 (OUTLIER) cc_final: 0.7927 (t70) REVERT: C 103 ASN cc_start: 0.8502 (t0) cc_final: 0.8144 (t0) REVERT: C 206 LEU cc_start: 0.7950 (tp) cc_final: 0.7546 (tt) REVERT: D 22 TYR cc_start: 0.8864 (m-80) cc_final: 0.8491 (m-80) REVERT: D 24 LEU cc_start: 0.8858 (mm) cc_final: 0.8578 (mm) REVERT: D 102 ASP cc_start: 0.8422 (t0) cc_final: 0.7886 (m-30) REVERT: D 200 LEU cc_start: 0.7828 (mt) cc_final: 0.6935 (pp) REVERT: E 29 GLU cc_start: 0.7917 (pm20) cc_final: 0.7385 (pm20) REVERT: E 104 ASP cc_start: 0.7442 (t0) cc_final: 0.7144 (t0) REVERT: E 114 GLN cc_start: 0.8634 (mm-40) cc_final: 0.8368 (tp-100) REVERT: E 216 ASN cc_start: 0.7510 (t0) cc_final: 0.7068 (t0) REVERT: F 41 ASN cc_start: 0.7809 (m110) cc_final: 0.7434 (m110) REVERT: F 100 ASN cc_start: 0.8797 (t0) cc_final: 0.8440 (t0) REVERT: F 117 GLN cc_start: 0.8284 (tm-30) cc_final: 0.7838 (tm-30) REVERT: G 57 LYS cc_start: 0.8648 (mmmt) cc_final: 0.8404 (mmtm) REVERT: G 200 ILE cc_start: 0.9233 (OUTLIER) cc_final: 0.8791 (tt) REVERT: c 81 MET cc_start: 0.8046 (OUTLIER) cc_final: 0.7832 (ptt) REVERT: j 104 TYR cc_start: 0.8016 (m-10) cc_final: 0.7658 (m-10) REVERT: j 198 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7120 (pp20) REVERT: d 168 ASN cc_start: 0.7441 (m110) cc_final: 0.7239 (m110) REVERT: n 111 ARG cc_start: 0.8420 (mtm110) cc_final: 0.8037 (ttm170) REVERT: n 139 ASP cc_start: 0.8461 (t0) cc_final: 0.8156 (t0) REVERT: n 162 GLN cc_start: 0.5981 (tp-100) cc_final: 0.5735 (tp40) REVERT: n 172 ARG cc_start: 0.7480 (mmm-85) cc_final: 0.7188 (mpt-90) REVERT: n 194 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8328 (tp) REVERT: n 213 THR cc_start: 0.8013 (m) cc_final: 0.7724 (p) REVERT: m 15 PHE cc_start: 0.7370 (OUTLIER) cc_final: 0.7115 (m-10) REVERT: m 38 ILE cc_start: 0.8286 (mm) cc_final: 0.8029 (tp) REVERT: m 134 MET cc_start: 0.7128 (mpp) cc_final: 0.6756 (mpp) REVERT: m 197 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.7959 (mp0) REVERT: m 208 MET cc_start: 0.3434 (tpt) cc_final: 0.2217 (ttt) REVERT: l 82 ARG cc_start: 0.8320 (tpp-160) cc_final: 0.8105 (tpp-160) REVERT: l 114 ASP cc_start: 0.8642 (m-30) cc_final: 0.8154 (m-30) REVERT: l 146 GLU cc_start: 0.7811 (tm-30) cc_final: 0.6723 (tm-30) REVERT: l 148 GLN cc_start: 0.8037 (mp10) cc_final: 0.7164 (mp10) REVERT: l 181 LYS cc_start: 0.7684 (mmtm) cc_final: 0.7204 (ptpt) REVERT: k 11 SER cc_start: 0.9094 (m) cc_final: 0.8794 (p) REVERT: k 137 ILE cc_start: 0.9768 (OUTLIER) cc_final: 0.9301 (mt) REVERT: H 93 GLU cc_start: 0.7977 (tm-30) cc_final: 0.7719 (tm-30) REVERT: H 286 GLU cc_start: 0.7224 (tp30) cc_final: 0.6949 (tp30) REVERT: H 290 MET cc_start: 0.8168 (mmm) cc_final: 0.7671 (tpp) REVERT: H 330 GLN cc_start: 0.8819 (pt0) cc_final: 0.8617 (pt0) REVERT: H 423 CYS cc_start: 0.8061 (m) cc_final: 0.7645 (p) REVERT: I 119 ILE cc_start: 0.8569 (mm) cc_final: 0.8112 (mt) REVERT: I 214 LYS cc_start: 0.9425 (mmmt) cc_final: 0.8707 (ttpt) REVERT: I 314 ASP cc_start: 0.5446 (t0) cc_final: 0.4237 (m-30) REVERT: J 58 ILE cc_start: 0.7803 (tp) cc_final: 0.7548 (tp) REVERT: J 107 LEU cc_start: 0.8889 (mt) cc_final: 0.7947 (pp) REVERT: J 108 LYS cc_start: 0.8032 (mptt) cc_final: 0.7671 (mmtt) REVERT: J 110 SER cc_start: 0.8992 (m) cc_final: 0.8326 (t) REVERT: J 121 MET cc_start: 0.7137 (mmm) cc_final: 0.6555 (mmm) REVERT: J 137 MET cc_start: 0.2672 (ttt) cc_final: 0.2136 (ttp) REVERT: J 138 MET cc_start: 0.5695 (mmm) cc_final: 0.3843 (ppp) REVERT: J 246 PHE cc_start: 0.8547 (t80) cc_final: 0.8217 (t80) REVERT: J 345 LYS cc_start: 0.8051 (tttt) cc_final: 0.7743 (tppt) REVERT: K 54 LEU cc_start: 0.8699 (mm) cc_final: 0.8483 (mp) REVERT: K 84 GLU cc_start: 0.6614 (mt-10) cc_final: 0.6295 (mt-10) REVERT: K 122 ILE cc_start: 0.8837 (mp) cc_final: 0.8522 (pt) REVERT: K 197 LEU cc_start: 0.8872 (mt) cc_final: 0.8538 (tp) REVERT: K 200 GLN cc_start: 0.7777 (mm-40) cc_final: 0.7505 (mt0) REVERT: K 221 MET cc_start: 0.6759 (mmt) cc_final: 0.5559 (mtt) REVERT: K 236 ARG cc_start: 0.8363 (ptt-90) cc_final: 0.8085 (ptt90) REVERT: K 387 MET cc_start: 0.8444 (mmp) cc_final: 0.8153 (mmt) REVERT: L 96 LYS cc_start: 0.8564 (mttt) cc_final: 0.8167 (mtmm) REVERT: L 221 TYR cc_start: 0.9125 (p90) cc_final: 0.8847 (p90) REVERT: L 271 LYS cc_start: 0.8502 (mtmt) cc_final: 0.8239 (mtmm) REVERT: L 280 MET cc_start: 0.8321 (mmt) cc_final: 0.7865 (mmm) REVERT: L 300 GLU cc_start: 0.7601 (mp0) cc_final: 0.7182 (mm-30) REVERT: L 391 ILE cc_start: 0.9331 (mm) cc_final: 0.9053 (mm) REVERT: M 60 GLU cc_start: 0.8055 (mt-10) cc_final: 0.7561 (tp30) REVERT: M 210 MET cc_start: 0.8249 (ttm) cc_final: 0.7964 (ttm) REVERT: M 254 MET cc_start: 0.8842 (pmm) cc_final: 0.8447 (pmm) REVERT: M 258 GLU cc_start: 0.7991 (tp30) cc_final: 0.7478 (tm-30) REVERT: M 273 LYS cc_start: 0.7922 (mmtt) cc_final: 0.7415 (mttt) REVERT: N 36 TRP cc_start: 0.7961 (p-90) cc_final: 0.7504 (p-90) REVERT: N 42 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8564 (mp0) REVERT: N 140 MET cc_start: 0.7828 (OUTLIER) cc_final: 0.6890 (tpt) REVERT: N 267 GLN cc_start: 0.7155 (tp40) cc_final: 0.6519 (tm-30) REVERT: N 299 TYR cc_start: 0.7529 (m-80) cc_final: 0.7249 (m-10) REVERT: N 336 ASN cc_start: 0.6453 (t0) cc_final: 0.5952 (t0) REVERT: N 455 MET cc_start: 0.7210 (ptt) cc_final: 0.6571 (pmm) REVERT: N 489 MET cc_start: 0.5137 (mmm) cc_final: 0.4698 (mmt) REVERT: N 577 SER cc_start: 0.8493 (t) cc_final: 0.8042 (p) REVERT: O 132 GLU cc_start: 0.8185 (mm-30) cc_final: 0.6510 (pt0) REVERT: O 154 GLU cc_start: 0.7754 (pt0) cc_final: 0.6691 (tp30) REVERT: O 282 GLN cc_start: 0.8244 (pt0) cc_final: 0.7980 (pm20) REVERT: O 284 GLU cc_start: 0.7536 (OUTLIER) cc_final: 0.7078 (pm20) REVERT: P 32 CYS cc_start: 0.7979 (m) cc_final: 0.7174 (t) REVERT: P 101 MET cc_start: 0.6388 (OUTLIER) cc_final: 0.6050 (tpp) REVERT: P 120 GLU cc_start: 0.8280 (mt-10) cc_final: 0.7696 (tp30) REVERT: P 136 ARG cc_start: 0.5934 (OUTLIER) cc_final: 0.5069 (tmm160) REVERT: P 150 GLU cc_start: 0.7304 (mt-10) cc_final: 0.6937 (tt0) REVERT: P 232 ARG cc_start: 0.8040 (OUTLIER) cc_final: 0.6807 (tpp80) REVERT: P 236 GLU cc_start: 0.8585 (mt-10) cc_final: 0.8056 (pt0) REVERT: P 263 HIS cc_start: 0.1697 (OUTLIER) cc_final: 0.0802 (t70) REVERT: P 267 PHE cc_start: 0.7110 (m-80) cc_final: 0.5881 (m-80) REVERT: P 362 LEU cc_start: 0.8724 (mm) cc_final: 0.8377 (pp) REVERT: P 439 MET cc_start: 0.6513 (mtt) cc_final: 0.5732 (mpp) REVERT: P 440 HIS cc_start: 0.5142 (OUTLIER) cc_final: 0.4590 (m-70) REVERT: Q 102 GLU cc_start: 0.8547 (tp30) cc_final: 0.8309 (tm-30) REVERT: Q 112 ASP cc_start: 0.8264 (m-30) cc_final: 0.7330 (t0) REVERT: Q 180 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8841 (mm) REVERT: Q 304 GLU cc_start: 0.9094 (mt-10) cc_final: 0.8299 (tp30) REVERT: Q 348 CYS cc_start: 0.8003 (m) cc_final: 0.7767 (p) REVERT: Q 387 TYR cc_start: 0.8007 (m-80) cc_final: 0.7722 (m-80) REVERT: Q 424 ASP cc_start: 0.8994 (m-30) cc_final: 0.8701 (m-30) REVERT: R 59 MET cc_start: 0.6266 (tpp) cc_final: 0.5864 (tpp) REVERT: R 62 TYR cc_start: 0.7272 (m-10) cc_final: 0.6970 (t80) REVERT: R 190 LYS cc_start: 0.8056 (mmtt) cc_final: 0.7532 (mtpt) REVERT: R 224 PHE cc_start: 0.6957 (m-10) cc_final: 0.6628 (m-10) REVERT: R 231 LEU cc_start: 0.8497 (tt) cc_final: 0.8021 (mt) REVERT: R 265 ASP cc_start: 0.7991 (m-30) cc_final: 0.7690 (m-30) REVERT: R 307 TYR cc_start: 0.7868 (m-10) cc_final: 0.7520 (m-80) REVERT: R 329 PHE cc_start: 0.8196 (OUTLIER) cc_final: 0.7509 (m-10) REVERT: R 333 MET cc_start: 0.8215 (mpp) cc_final: 0.7897 (mmm) REVERT: R 342 LEU cc_start: 0.7172 (mt) cc_final: 0.6805 (pp) REVERT: R 348 LEU cc_start: 0.6869 (tp) cc_final: 0.6623 (tp) REVERT: S 184 TRP cc_start: 0.6078 (m100) cc_final: 0.5728 (m100) REVERT: S 269 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7278 (mm-30) REVERT: S 319 CYS cc_start: 0.7186 (t) cc_final: 0.6628 (p) REVERT: S 366 LYS cc_start: 0.8323 (mttt) cc_final: 0.8012 (tppt) REVERT: S 378 GLN cc_start: 0.7271 (mm110) cc_final: 0.6843 (tp-100) REVERT: T 56 MET cc_start: 0.6818 (mmt) cc_final: 0.6337 (mpp) REVERT: T 95 LYS cc_start: 0.7275 (pptt) cc_final: 0.7026 (mmtm) REVERT: T 169 GLN cc_start: 0.6574 (mm-40) cc_final: 0.5896 (pm20) REVERT: T 215 LYS cc_start: 0.7955 (tmtt) cc_final: 0.7606 (mmmt) REVERT: U 37 ILE cc_start: 0.8594 (pt) cc_final: 0.8182 (mt) REVERT: U 60 GLU cc_start: 0.7124 (mt-10) cc_final: 0.6889 (mm-30) REVERT: U 288 PHE cc_start: 0.7681 (m-80) cc_final: 0.6838 (m-80) REVERT: V 47 MET cc_start: 0.4859 (mmp) cc_final: 0.3900 (tpp) REVERT: V 52 LEU cc_start: 0.7305 (OUTLIER) cc_final: 0.6636 (pp) REVERT: V 71 MET cc_start: 0.7433 (mmm) cc_final: 0.7050 (mmt) REVERT: V 73 GLN cc_start: 0.7279 (tp40) cc_final: 0.5616 (tp40) REVERT: V 145 GLN cc_start: 0.8213 (OUTLIER) cc_final: 0.7742 (tm-30) REVERT: V 204 HIS cc_start: 0.7742 (OUTLIER) cc_final: 0.7309 (p-80) REVERT: V 264 GLU cc_start: 0.7023 (tt0) cc_final: 0.6390 (mm-30) REVERT: W 69 PHE cc_start: 0.7104 (p90) cc_final: 0.6845 (p90) REVERT: W 87 MET cc_start: 0.6709 (mmm) cc_final: 0.6021 (mmm) REVERT: W 95 GLN cc_start: 0.7696 (pp30) cc_final: 0.7406 (pp30) REVERT: W 183 GLU cc_start: 0.6106 (tm-30) cc_final: 0.5863 (tm-30) REVERT: W 190 ILE cc_start: 0.6960 (mm) cc_final: 0.6716 (pt) REVERT: Z 206 ASP cc_start: 0.7011 (OUTLIER) cc_final: 0.6483 (p0) REVERT: Z 210 TYR cc_start: 0.7096 (m-80) cc_final: 0.6866 (m-80) REVERT: Z 349 THR cc_start: 0.4646 (m) cc_final: 0.4208 (p) REVERT: Z 359 LYS cc_start: 0.7764 (tttm) cc_final: 0.7523 (pttm) REVERT: Z 411 LYS cc_start: 0.6375 (mmtt) cc_final: 0.5198 (ptpt) REVERT: Z 460 SER cc_start: 0.7262 (t) cc_final: 0.7041 (p) REVERT: Z 491 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.8094 (tt) REVERT: Z 622 HIS cc_start: 0.7995 (m-70) cc_final: 0.7577 (m-70) outliers start: 347 outliers final: 243 residues processed: 2074 average time/residue: 0.8686 time to fit residues: 3145.0076 Evaluate side-chains 1948 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 1678 time to evaluate : 9.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 107 GLU Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 50 THR Chi-restraints excluded: chain 2 residue 77 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 208 GLU Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 135 ASP Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 100 VAL Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 175 MET Chi-restraints excluded: chain 5 residue 252 LEU Chi-restraints excluded: chain 5 residue 277 GLU Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 6 residue 27 ASN Chi-restraints excluded: chain 6 residue 46 THR Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain b residue 32 ILE Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 54 ILE Chi-restraints excluded: chain i residue 95 HIS Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 205 CYS Chi-restraints excluded: chain h residue 11 ILE Chi-restraints excluded: chain h residue 25 CYS Chi-restraints excluded: chain h residue 38 ASN Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 44 MET Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain f residue 175 MET Chi-restraints excluded: chain f residue 200 ASP Chi-restraints excluded: chain e residue 71 MET Chi-restraints excluded: chain e residue 125 TYR Chi-restraints excluded: chain e residue 128 THR Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 148 ILE Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 181 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 78 MET Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 97 TYR Chi-restraints excluded: chain B residue 172 LYS Chi-restraints excluded: chain C residue 4 ARG Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 213 PHE Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 146 LYS Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain F residue 9 ASP Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 77 LEU Chi-restraints excluded: chain F residue 113 CYS Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 130 VAL Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 203 ASP Chi-restraints excluded: chain F residue 205 SER Chi-restraints excluded: chain F residue 223 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 171 SER Chi-restraints excluded: chain G residue 200 ILE Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 81 MET Chi-restraints excluded: chain c residue 169 THR Chi-restraints excluded: chain j residue 28 VAL Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 198 GLU Chi-restraints excluded: chain j residue 220 ASP Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 188 ASP Chi-restraints excluded: chain n residue 17 ILE Chi-restraints excluded: chain n residue 194 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 15 PHE Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 36 THR Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 111 SER Chi-restraints excluded: chain m residue 117 CYS Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain k residue 52 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain k residue 137 ILE Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 434 ARG Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 122 SER Chi-restraints excluded: chain I residue 149 LEU Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain I residue 362 LEU Chi-restraints excluded: chain I residue 369 MET Chi-restraints excluded: chain I residue 393 GLN Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 101 ASP Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 245 ILE Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 299 ILE Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 161 MET Chi-restraints excluded: chain K residue 204 ASP Chi-restraints excluded: chain K residue 247 LEU Chi-restraints excluded: chain K residue 264 ASN Chi-restraints excluded: chain K residue 296 LEU Chi-restraints excluded: chain L residue 249 SER Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 406 ASP Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 220 MET Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 298 ASP Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 513 ILE Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 868 VAL Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 126 ILE Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 236 HIS Chi-restraints excluded: chain O residue 284 GLU Chi-restraints excluded: chain O residue 366 MET Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 136 ARG Chi-restraints excluded: chain P residue 148 LYS Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 198 VAL Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 263 HIS Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain Q residue 180 LEU Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 277 ASP Chi-restraints excluded: chain Q residue 350 ILE Chi-restraints excluded: chain Q residue 408 THR Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 219 LEU Chi-restraints excluded: chain R residue 300 ASP Chi-restraints excluded: chain R residue 321 TYR Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 344 SER Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 7 LEU Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 118 ASN Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain V residue 35 LEU Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 145 GLN Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 204 HIS Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain V residue 210 THR Chi-restraints excluded: chain W residue 42 ASN Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 206 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 404 ASP Chi-restraints excluded: chain Z residue 491 LEU Chi-restraints excluded: chain Z residue 587 THR Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 771 HIS Chi-restraints excluded: chain Z residue 772 ILE Chi-restraints excluded: chain Z residue 809 MET Chi-restraints excluded: chain Z residue 873 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1170 optimal weight: 2.9990 chunk 1232 optimal weight: 5.9990 chunk 1124 optimal weight: 8.9990 chunk 1199 optimal weight: 0.9980 chunk 721 optimal weight: 5.9990 chunk 522 optimal weight: 1.9990 chunk 941 optimal weight: 2.9990 chunk 367 optimal weight: 4.9990 chunk 1083 optimal weight: 7.9990 chunk 1134 optimal weight: 5.9990 chunk 1194 optimal weight: 0.7980 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 55 ASN ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 160 ASN ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 72 ASN g 63 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 99 ASN ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 41 ASN B 41 ASN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 96 GLN ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 281 GLN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 244 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN N 346 ASN ** N 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 703 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 345 ASN ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 172 ASN S 177 ASN T 238 GLN V 190 HIS W 42 ASN W 58 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 771 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7624 moved from start: 0.8421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 108128 Z= 0.262 Angle : 0.674 14.437 146085 Z= 0.339 Chirality : 0.045 0.262 16606 Planarity : 0.004 0.089 18812 Dihedral : 4.543 52.132 14641 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 18.24 Ramachandran Plot: Outliers : 0.14 % Allowed : 4.76 % Favored : 95.10 % Rotamer: Outliers : 3.13 % Allowed : 22.33 % Favored : 74.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.85 (0.07), residues: 13400 helix: 0.06 (0.07), residues: 5846 sheet: -0.70 (0.11), residues: 1995 loop : -1.06 (0.08), residues: 5559 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP j 179 HIS 0.020 0.001 HIS P 263 PHE 0.052 0.002 PHE I 135 TYR 0.034 0.002 TYR O 189 ARG 0.013 0.001 ARG B 246 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2063 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 1699 time to evaluate : 9.496 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 54 THR cc_start: 0.8861 (m) cc_final: 0.8504 (p) REVERT: 1 55 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.7855 (ttm-80) REVERT: 2 88 ILE cc_start: 0.9098 (tp) cc_final: 0.8882 (tp) REVERT: 2 98 TYR cc_start: 0.9037 (t80) cc_final: 0.8795 (t80) REVERT: 2 133 ASP cc_start: 0.8495 (m-30) cc_final: 0.8251 (m-30) REVERT: 2 229 GLN cc_start: 0.7450 (OUTLIER) cc_final: 0.7209 (pm20) REVERT: 2 236 ARG cc_start: 0.8646 (mtm-85) cc_final: 0.8209 (mmt-90) REVERT: 3 135 ASP cc_start: 0.7555 (OUTLIER) cc_final: 0.7108 (p0) REVERT: 3 149 MET cc_start: 0.9165 (mmm) cc_final: 0.8530 (mmm) REVERT: 3 202 MET cc_start: 0.8759 (pmm) cc_final: 0.8139 (pmm) REVERT: 4 82 SER cc_start: 0.9346 (m) cc_final: 0.8980 (t) REVERT: 4 124 THR cc_start: 0.9278 (m) cc_final: 0.9004 (p) REVERT: 5 76 THR cc_start: 0.7043 (m) cc_final: 0.6825 (p) REVERT: 5 128 GLN cc_start: 0.8793 (tp-100) cc_final: 0.8405 (tp-100) REVERT: 5 164 GLN cc_start: 0.8440 (tm-30) cc_final: 0.8111 (tm-30) REVERT: 6 71 MET cc_start: 0.7982 (ttm) cc_final: 0.7762 (ttp) REVERT: 6 135 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8042 (pm20) REVERT: b 51 ASP cc_start: 0.6240 (m-30) cc_final: 0.5858 (m-30) REVERT: b 83 GLU cc_start: 0.8685 (tt0) cc_final: 0.8285 (tt0) REVERT: b 157 CYS cc_start: 0.8647 (t) cc_final: 0.8118 (t) REVERT: b 213 GLU cc_start: 0.6409 (tt0) cc_final: 0.6149 (tt0) REVERT: i 32 ILE cc_start: 0.9196 (pt) cc_final: 0.8874 (mp) REVERT: i 192 ILE cc_start: 0.9091 (mm) cc_final: 0.8827 (mm) REVERT: i 194 ASN cc_start: 0.8634 (t0) cc_final: 0.7981 (t0) REVERT: h 32 GLN cc_start: 0.8483 (mt0) cc_final: 0.8222 (mm-40) REVERT: h 39 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8328 (mtmm) REVERT: g 25 ILE cc_start: 0.8600 (mm) cc_final: 0.8393 (mp) REVERT: g 59 TYR cc_start: 0.8130 (t80) cc_final: 0.7879 (t80) REVERT: g 87 GLU cc_start: 0.8038 (tp30) cc_final: 0.7802 (tp30) REVERT: g 152 MET cc_start: 0.7524 (mmm) cc_final: 0.6588 (mmm) REVERT: g 156 GLU cc_start: 0.7024 (tm-30) cc_final: 0.6261 (tm-30) REVERT: f 198 LYS cc_start: 0.7942 (tttt) cc_final: 0.7706 (tptt) REVERT: e 47 ARG cc_start: 0.8486 (ttm170) cc_final: 0.7865 (ttm170) REVERT: e 166 MET cc_start: 0.8044 (mmm) cc_final: 0.7642 (tpt) REVERT: e 240 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7058 (ttm110) REVERT: a 40 THR cc_start: 0.8629 (OUTLIER) cc_final: 0.8349 (p) REVERT: a 102 ASP cc_start: 0.7642 (m-30) cc_final: 0.7392 (m-30) REVERT: a 115 ASP cc_start: 0.7939 (p0) cc_final: 0.7557 (m-30) REVERT: A 107 LYS cc_start: 0.8940 (tttt) cc_final: 0.8535 (ttpt) REVERT: A 112 MET cc_start: 0.7781 (tpp) cc_final: 0.7475 (tpp) REVERT: A 158 ASP cc_start: 0.7869 (p0) cc_final: 0.7525 (m-30) REVERT: C 4 ARG cc_start: 0.7303 (OUTLIER) cc_final: 0.6927 (ptm160) REVERT: C 29 ILE cc_start: 0.8877 (mm) cc_final: 0.8607 (mm) REVERT: C 31 HIS cc_start: 0.8319 (OUTLIER) cc_final: 0.7942 (t-90) REVERT: C 49 GLU cc_start: 0.7759 (tp30) cc_final: 0.7464 (tp30) REVERT: C 103 ASN cc_start: 0.8540 (t0) cc_final: 0.8143 (t0) REVERT: D 24 LEU cc_start: 0.8936 (mm) cc_final: 0.8634 (mm) REVERT: D 68 ASP cc_start: 0.7466 (t70) cc_final: 0.7231 (t70) REVERT: E 104 ASP cc_start: 0.7416 (t0) cc_final: 0.7132 (t0) REVERT: E 114 GLN cc_start: 0.8620 (mm-40) cc_final: 0.8322 (tp-100) REVERT: F 41 ASN cc_start: 0.7868 (m110) cc_final: 0.7483 (m110) REVERT: F 100 ASN cc_start: 0.8807 (t0) cc_final: 0.8459 (t0) REVERT: F 117 GLN cc_start: 0.8327 (tm-30) cc_final: 0.7865 (tm-30) REVERT: G 57 LYS cc_start: 0.8693 (mmmt) cc_final: 0.8432 (mmtm) REVERT: G 118 GLN cc_start: 0.8669 (mm110) cc_final: 0.7772 (tm-30) REVERT: G 200 ILE cc_start: 0.9319 (OUTLIER) cc_final: 0.8900 (tt) REVERT: j 3 ASP cc_start: 0.7396 (t0) cc_final: 0.6844 (t0) REVERT: j 198 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7341 (pp20) REVERT: d 168 ASN cc_start: 0.7495 (m110) cc_final: 0.7265 (m110) REVERT: n 111 ARG cc_start: 0.8430 (mtm110) cc_final: 0.8080 (ttm170) REVERT: n 159 TRP cc_start: 0.7793 (m-10) cc_final: 0.7467 (m-10) REVERT: n 194 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8362 (tp) REVERT: n 213 THR cc_start: 0.8042 (m) cc_final: 0.7720 (p) REVERT: m 197 GLU cc_start: 0.8721 (OUTLIER) cc_final: 0.7996 (mp0) REVERT: m 208 MET cc_start: 0.3754 (tpt) cc_final: 0.2413 (ttt) REVERT: l 82 ARG cc_start: 0.8319 (tpp-160) cc_final: 0.8106 (tpp-160) REVERT: l 90 GLN cc_start: 0.8742 (mm-40) cc_final: 0.8435 (mm110) REVERT: l 114 ASP cc_start: 0.8531 (m-30) cc_final: 0.8100 (m-30) REVERT: l 121 GLN cc_start: 0.9064 (tp40) cc_final: 0.8742 (tp40) REVERT: l 146 GLU cc_start: 0.7833 (tm-30) cc_final: 0.6767 (tm-30) REVERT: l 148 GLN cc_start: 0.8103 (mp10) cc_final: 0.7178 (mp10) REVERT: k 11 SER cc_start: 0.9109 (m) cc_final: 0.8847 (p) REVERT: k 91 ARG cc_start: 0.8719 (tpt170) cc_final: 0.8480 (tpt170) REVERT: k 95 GLU cc_start: 0.7646 (mm-30) cc_final: 0.6417 (tp30) REVERT: k 115 ARG cc_start: 0.7832 (mmt90) cc_final: 0.7472 (mmt90) REVERT: k 137 ILE cc_start: 0.9762 (OUTLIER) cc_final: 0.9350 (mt) REVERT: H 93 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7760 (tm-30) REVERT: H 98 GLN cc_start: 0.8520 (mt0) cc_final: 0.8296 (mt0) REVERT: H 145 TYR cc_start: 0.7878 (m-80) cc_final: 0.7534 (m-80) REVERT: H 290 MET cc_start: 0.8166 (mmm) cc_final: 0.7914 (mmm) REVERT: H 423 CYS cc_start: 0.8057 (m) cc_final: 0.7656 (p) REVERT: I 119 ILE cc_start: 0.8666 (mm) cc_final: 0.8142 (mt) REVERT: I 196 GLU cc_start: 0.8287 (mm-30) cc_final: 0.8073 (mm-30) REVERT: I 214 LYS cc_start: 0.9316 (mmmt) cc_final: 0.8633 (ttpt) REVERT: I 314 ASP cc_start: 0.5578 (t0) cc_final: 0.4265 (m-30) REVERT: I 395 MET cc_start: 0.8138 (tpt) cc_final: 0.7855 (tpt) REVERT: J 58 ILE cc_start: 0.7815 (tp) cc_final: 0.7585 (tp) REVERT: J 107 LEU cc_start: 0.8958 (mt) cc_final: 0.8002 (pp) REVERT: J 108 LYS cc_start: 0.8093 (mptt) cc_final: 0.7738 (mmtt) REVERT: J 110 SER cc_start: 0.9034 (m) cc_final: 0.8393 (t) REVERT: J 137 MET cc_start: 0.2771 (ttt) cc_final: 0.2243 (ttp) REVERT: J 138 MET cc_start: 0.5765 (mmm) cc_final: 0.3724 (ppp) REVERT: J 212 ARG cc_start: 0.6311 (ttm170) cc_final: 0.6040 (ttm170) REVERT: J 246 PHE cc_start: 0.8579 (t80) cc_final: 0.8350 (t80) REVERT: J 247 MET cc_start: 0.8053 (mmm) cc_final: 0.7773 (mmm) REVERT: J 345 LYS cc_start: 0.8097 (tttt) cc_final: 0.7403 (tppt) REVERT: K 84 GLU cc_start: 0.6387 (mt-10) cc_final: 0.6109 (mt-10) REVERT: K 95 VAL cc_start: 0.8510 (OUTLIER) cc_final: 0.8296 (p) REVERT: K 122 ILE cc_start: 0.8902 (mp) cc_final: 0.8555 (pt) REVERT: K 197 LEU cc_start: 0.8867 (mt) cc_final: 0.8517 (tp) REVERT: K 200 GLN cc_start: 0.7856 (mm-40) cc_final: 0.7588 (mt0) REVERT: K 221 MET cc_start: 0.6579 (mmt) cc_final: 0.5516 (mtt) REVERT: K 236 ARG cc_start: 0.8448 (ptt-90) cc_final: 0.8132 (ptt90) REVERT: K 387 MET cc_start: 0.8514 (mmp) cc_final: 0.8284 (mmt) REVERT: L 96 LYS cc_start: 0.8585 (mttt) cc_final: 0.8289 (mmmm) REVERT: L 221 TYR cc_start: 0.9231 (p90) cc_final: 0.8867 (p90) REVERT: L 271 LYS cc_start: 0.8585 (mtmt) cc_final: 0.8325 (mtmm) REVERT: L 280 MET cc_start: 0.8681 (mmt) cc_final: 0.8306 (mmm) REVERT: L 301 ILE cc_start: 0.8508 (mp) cc_final: 0.8122 (mp) REVERT: L 391 ILE cc_start: 0.9328 (mm) cc_final: 0.9054 (mm) REVERT: M 60 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7606 (tp30) REVERT: M 258 GLU cc_start: 0.8110 (tp30) cc_final: 0.7574 (tm-30) REVERT: M 273 LYS cc_start: 0.7932 (mmtt) cc_final: 0.7538 (mttt) REVERT: N 36 TRP cc_start: 0.7972 (p-90) cc_final: 0.7546 (p-90) REVERT: N 42 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8593 (mp0) REVERT: N 140 MET cc_start: 0.7843 (OUTLIER) cc_final: 0.6880 (tpt) REVERT: N 267 GLN cc_start: 0.7108 (tp40) cc_final: 0.6569 (tm-30) REVERT: N 299 TYR cc_start: 0.7554 (m-80) cc_final: 0.7272 (m-10) REVERT: N 315 ASN cc_start: 0.7700 (m-40) cc_final: 0.7332 (m110) REVERT: N 336 ASN cc_start: 0.6457 (t0) cc_final: 0.6005 (t0) REVERT: N 381 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7315 (tp30) REVERT: N 455 MET cc_start: 0.7231 (ptt) cc_final: 0.6840 (pmm) REVERT: N 489 MET cc_start: 0.5664 (mmm) cc_final: 0.5088 (mmt) REVERT: N 577 SER cc_start: 0.8440 (t) cc_final: 0.7987 (p) REVERT: N 721 ASP cc_start: 0.6893 (p0) cc_final: 0.6657 (p0) REVERT: O 16 MET cc_start: 0.6140 (tpt) cc_final: 0.5640 (mmm) REVERT: O 132 GLU cc_start: 0.8220 (mm-30) cc_final: 0.6580 (pt0) REVERT: O 189 TYR cc_start: 0.7371 (OUTLIER) cc_final: 0.7125 (m-80) REVERT: O 252 PHE cc_start: 0.7449 (m-80) cc_final: 0.7216 (m-80) REVERT: O 282 GLN cc_start: 0.8440 (pt0) cc_final: 0.8135 (pm20) REVERT: O 284 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.7096 (pm20) REVERT: O 286 PHE cc_start: 0.7666 (m-80) cc_final: 0.7223 (m-10) REVERT: P 32 CYS cc_start: 0.8099 (m) cc_final: 0.7395 (t) REVERT: P 101 MET cc_start: 0.6438 (OUTLIER) cc_final: 0.6058 (tpp) REVERT: P 120 GLU cc_start: 0.8336 (mt-10) cc_final: 0.7734 (tp30) REVERT: P 136 ARG cc_start: 0.6037 (OUTLIER) cc_final: 0.4755 (tmm160) REVERT: P 150 GLU cc_start: 0.7366 (mt-10) cc_final: 0.6945 (tt0) REVERT: P 232 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7304 (tpp80) REVERT: P 236 GLU cc_start: 0.8622 (mt-10) cc_final: 0.8098 (pt0) REVERT: P 356 TYR cc_start: 0.7772 (t80) cc_final: 0.7473 (t80) REVERT: P 362 LEU cc_start: 0.8656 (mm) cc_final: 0.8302 (pp) REVERT: P 439 MET cc_start: 0.6593 (mtt) cc_final: 0.5722 (mpp) REVERT: P 440 HIS cc_start: 0.5300 (OUTLIER) cc_final: 0.4733 (m-70) REVERT: Q 102 GLU cc_start: 0.8574 (tp30) cc_final: 0.8301 (tm-30) REVERT: Q 112 ASP cc_start: 0.8241 (m-30) cc_final: 0.7272 (t0) REVERT: Q 272 LEU cc_start: 0.8301 (tp) cc_final: 0.7925 (mt) REVERT: Q 304 GLU cc_start: 0.9091 (mt-10) cc_final: 0.8307 (tp30) REVERT: Q 384 LYS cc_start: 0.8438 (mttt) cc_final: 0.8119 (mmtt) REVERT: Q 387 TYR cc_start: 0.8205 (m-80) cc_final: 0.7919 (m-80) REVERT: Q 414 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7683 (mp0) REVERT: Q 424 ASP cc_start: 0.8964 (m-30) cc_final: 0.8712 (m-30) REVERT: R 59 MET cc_start: 0.6430 (tpp) cc_final: 0.6009 (tpp) REVERT: R 62 TYR cc_start: 0.7362 (m-10) cc_final: 0.7103 (t80) REVERT: R 64 LYS cc_start: 0.7198 (tptm) cc_final: 0.6899 (mttm) REVERT: R 307 TYR cc_start: 0.7908 (m-10) cc_final: 0.7489 (m-10) REVERT: R 329 PHE cc_start: 0.8324 (OUTLIER) cc_final: 0.8031 (m-10) REVERT: R 333 MET cc_start: 0.8161 (OUTLIER) cc_final: 0.7635 (mtt) REVERT: R 342 LEU cc_start: 0.7196 (mt) cc_final: 0.6838 (pp) REVERT: S 36 LYS cc_start: 0.7481 (mmmt) cc_final: 0.6223 (tmtt) REVERT: S 184 TRP cc_start: 0.6127 (m100) cc_final: 0.5758 (m100) REVERT: S 269 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7328 (mm-30) REVERT: S 319 CYS cc_start: 0.7368 (t) cc_final: 0.6768 (p) REVERT: S 366 LYS cc_start: 0.8467 (mttt) cc_final: 0.8115 (tppt) REVERT: S 378 GLN cc_start: 0.7346 (mm110) cc_final: 0.6889 (tp-100) REVERT: T 95 LYS cc_start: 0.7241 (pptt) cc_final: 0.6985 (mmtm) REVERT: T 148 LEU cc_start: 0.6422 (mt) cc_final: 0.5972 (tt) REVERT: T 169 GLN cc_start: 0.6181 (mm-40) cc_final: 0.5753 (pm20) REVERT: U 274 MET cc_start: 0.5469 (mtp) cc_final: 0.4922 (tpt) REVERT: U 288 PHE cc_start: 0.7473 (m-80) cc_final: 0.6544 (m-80) REVERT: V 47 MET cc_start: 0.4723 (mmp) cc_final: 0.3853 (tpp) REVERT: V 52 LEU cc_start: 0.7495 (OUTLIER) cc_final: 0.6583 (pp) REVERT: V 71 MET cc_start: 0.7424 (mmm) cc_final: 0.7021 (mmt) REVERT: V 73 GLN cc_start: 0.7320 (tp40) cc_final: 0.5876 (tp40) REVERT: V 145 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7761 (tt0) REVERT: V 204 HIS cc_start: 0.7847 (OUTLIER) cc_final: 0.7336 (p-80) REVERT: V 264 GLU cc_start: 0.7135 (tt0) cc_final: 0.6435 (mm-30) REVERT: W 69 PHE cc_start: 0.7207 (p90) cc_final: 0.6998 (p90) REVERT: W 87 MET cc_start: 0.6734 (mmm) cc_final: 0.6525 (mmm) REVERT: W 95 GLN cc_start: 0.7817 (pp30) cc_final: 0.7526 (pp30) REVERT: W 183 GLU cc_start: 0.6054 (tm-30) cc_final: 0.5784 (tm-30) REVERT: Z 206 ASP cc_start: 0.6949 (OUTLIER) cc_final: 0.6396 (p0) REVERT: Z 210 TYR cc_start: 0.7199 (m-80) cc_final: 0.6967 (m-80) REVERT: Z 359 LYS cc_start: 0.7809 (tttm) cc_final: 0.7552 (pttm) REVERT: Z 471 LEU cc_start: 0.5609 (pt) cc_final: 0.4784 (mt) REVERT: Z 622 HIS cc_start: 0.8064 (m-70) cc_final: 0.7647 (m-70) outliers start: 364 outliers final: 294 residues processed: 1933 average time/residue: 0.8676 time to fit residues: 2918.2065 Evaluate side-chains 1956 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1635 time to evaluate : 9.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 55 ARG Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 104 LEU Chi-restraints excluded: chain 1 residue 107 GLU Chi-restraints excluded: chain 1 residue 112 LEU Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 77 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 107 SER Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 207 MET Chi-restraints excluded: chain 2 residue 208 GLU Chi-restraints excluded: chain 2 residue 229 GLN Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 135 ASP Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 100 VAL Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 175 MET Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 5 residue 252 LEU Chi-restraints excluded: chain 5 residue 277 GLU Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 6 residue 89 ASN Chi-restraints excluded: chain 6 residue 170 ASP Chi-restraints excluded: chain 7 residue 62 SER Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain b residue 32 ILE Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 191 VAL Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 54 ILE Chi-restraints excluded: chain i residue 95 HIS Chi-restraints excluded: chain i residue 107 SER Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 205 CYS Chi-restraints excluded: chain h residue 11 ILE Chi-restraints excluded: chain h residue 25 CYS Chi-restraints excluded: chain h residue 38 ASN Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 44 MET Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 100 TRP Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain f residue 175 MET Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 209 THR Chi-restraints excluded: chain e residue 71 MET Chi-restraints excluded: chain e residue 125 TYR Chi-restraints excluded: chain e residue 128 THR Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 148 ILE Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 105 ARG Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 181 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 11 THR Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 97 TYR Chi-restraints excluded: chain B residue 143 ASN Chi-restraints excluded: chain B residue 172 LYS Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain C residue 4 ARG Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 168 ASN Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 213 PHE Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 146 LYS Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 59 LEU Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain E residue 246 LYS Chi-restraints excluded: chain F residue 9 ASP Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 77 LEU Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 130 VAL Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 205 SER Chi-restraints excluded: chain F residue 223 THR Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 55 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 171 SER Chi-restraints excluded: chain G residue 200 ILE Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 125 SER Chi-restraints excluded: chain c residue 169 THR Chi-restraints excluded: chain j residue 28 VAL Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 162 THR Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 198 GLU Chi-restraints excluded: chain j residue 220 ASP Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 188 ASP Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain n residue 17 ILE Chi-restraints excluded: chain n residue 194 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 36 THR Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 55 THR Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 111 SER Chi-restraints excluded: chain m residue 117 CYS Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain l residue 135 ILE Chi-restraints excluded: chain l residue 172 LEU Chi-restraints excluded: chain k residue 52 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain k residue 137 ILE Chi-restraints excluded: chain k residue 248 ASN Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 434 ARG Chi-restraints excluded: chain H residue 452 SER Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 120 VAL Chi-restraints excluded: chain I residue 122 SER Chi-restraints excluded: chain I residue 149 LEU Chi-restraints excluded: chain I residue 152 LYS Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain I residue 362 LEU Chi-restraints excluded: chain I residue 369 MET Chi-restraints excluded: chain I residue 393 GLN Chi-restraints excluded: chain I residue 433 GLU Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 101 ASP Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 245 ILE Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 268 VAL Chi-restraints excluded: chain J residue 305 LEU Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain J residue 368 TYR Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 104 ASP Chi-restraints excluded: chain K residue 204 ASP Chi-restraints excluded: chain K residue 229 SER Chi-restraints excluded: chain K residue 247 LEU Chi-restraints excluded: chain K residue 296 LEU Chi-restraints excluded: chain L residue 146 VAL Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 349 ILE Chi-restraints excluded: chain L residue 406 ASP Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 158 THR Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 193 LEU Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 298 ASP Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 346 ASN Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 555 ILE Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 621 THR Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 126 ILE Chi-restraints excluded: chain O residue 174 THR Chi-restraints excluded: chain O residue 189 TYR Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 236 HIS Chi-restraints excluded: chain O residue 284 GLU Chi-restraints excluded: chain O residue 349 THR Chi-restraints excluded: chain O residue 366 MET Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 136 ARG Chi-restraints excluded: chain P residue 148 LYS Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 198 VAL Chi-restraints excluded: chain P residue 227 ILE Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 401 ASN Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 277 ASP Chi-restraints excluded: chain Q residue 350 ILE Chi-restraints excluded: chain Q residue 408 THR Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 219 LEU Chi-restraints excluded: chain R residue 300 ASP Chi-restraints excluded: chain R residue 321 TYR Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 333 MET Chi-restraints excluded: chain R residue 344 SER Chi-restraints excluded: chain R residue 347 THR Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain R residue 414 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 7 LEU Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 118 ASN Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain U residue 51 SER Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 291 LEU Chi-restraints excluded: chain V residue 35 LEU Chi-restraints excluded: chain V residue 52 LEU Chi-restraints excluded: chain V residue 53 MET Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 145 GLN Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 195 HIS Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 204 HIS Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain W residue 42 ASN Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 206 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 809 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 787 optimal weight: 2.9990 chunk 1267 optimal weight: 9.9990 chunk 773 optimal weight: 4.9990 chunk 601 optimal weight: 0.9980 chunk 881 optimal weight: 5.9990 chunk 1330 optimal weight: 8.9990 chunk 1224 optimal weight: 2.9990 chunk 1059 optimal weight: 2.9990 chunk 109 optimal weight: 0.8980 chunk 818 optimal weight: 6.9990 chunk 649 optimal weight: 4.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 204 GLN ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 63 ASN g 101 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 GLN A 41 ASN A 84 ASN A 184 ASN B 41 ASN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 ASN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 302 GLN ** L 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 346 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 703 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 235 HIS ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 145 GLN V 190 HIS V 291 ASN W 42 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7642 moved from start: 0.8612 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 108128 Z= 0.279 Angle : 0.689 14.234 146085 Z= 0.347 Chirality : 0.045 0.313 16606 Planarity : 0.004 0.141 18812 Dihedral : 4.660 55.085 14641 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 18.75 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.00 % Favored : 94.84 % Rotamer: Outliers : 3.07 % Allowed : 22.59 % Favored : 74.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.07), residues: 13400 helix: 0.04 (0.07), residues: 5863 sheet: -0.74 (0.11), residues: 1979 loop : -1.12 (0.08), residues: 5558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP V 107 HIS 0.027 0.001 HIS V 190 PHE 0.046 0.002 PHE P 267 TYR 0.044 0.002 TYR Z 323 ARG 0.009 0.001 ARG H 162 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26800 Ramachandran restraints generated. 13400 Oldfield, 0 Emsley, 13400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2034 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1677 time to evaluate : 9.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 21 SER cc_start: 0.9207 (OUTLIER) cc_final: 0.8988 (p) REVERT: 1 54 THR cc_start: 0.8863 (m) cc_final: 0.8495 (p) REVERT: 1 55 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.7867 (ttm-80) REVERT: 2 70 ILE cc_start: 0.8601 (mt) cc_final: 0.8265 (mt) REVERT: 2 88 ILE cc_start: 0.9100 (tp) cc_final: 0.8861 (tp) REVERT: 2 98 TYR cc_start: 0.9029 (t80) cc_final: 0.8704 (t80) REVERT: 2 133 ASP cc_start: 0.8500 (m-30) cc_final: 0.8275 (m-30) REVERT: 2 215 TYR cc_start: 0.8698 (t80) cc_final: 0.8471 (t80) REVERT: 2 229 GLN cc_start: 0.7343 (OUTLIER) cc_final: 0.7100 (pm20) REVERT: 3 135 ASP cc_start: 0.7601 (OUTLIER) cc_final: 0.7158 (p0) REVERT: 3 149 MET cc_start: 0.9152 (mmm) cc_final: 0.8574 (mmm) REVERT: 3 202 MET cc_start: 0.8734 (pmm) cc_final: 0.8127 (pmm) REVERT: 4 82 SER cc_start: 0.9355 (m) cc_final: 0.8967 (t) REVERT: 5 128 GLN cc_start: 0.8836 (tp-100) cc_final: 0.8460 (tp-100) REVERT: 5 164 GLN cc_start: 0.8482 (tm-30) cc_final: 0.8153 (tm-30) REVERT: 6 71 MET cc_start: 0.7877 (ttm) cc_final: 0.7412 (ttm) REVERT: 6 135 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8080 (pm20) REVERT: b 83 GLU cc_start: 0.8655 (tt0) cc_final: 0.8250 (tt0) REVERT: b 157 CYS cc_start: 0.8736 (t) cc_final: 0.8267 (t) REVERT: b 213 GLU cc_start: 0.6524 (tt0) cc_final: 0.6241 (tt0) REVERT: i 32 ILE cc_start: 0.9189 (pt) cc_final: 0.8850 (mp) REVERT: i 192 ILE cc_start: 0.9114 (mm) cc_final: 0.8855 (mm) REVERT: i 194 ASN cc_start: 0.8694 (t0) cc_final: 0.8003 (t0) REVERT: h 32 GLN cc_start: 0.8472 (mt0) cc_final: 0.8247 (mm-40) REVERT: h 39 LYS cc_start: 0.8740 (OUTLIER) cc_final: 0.8293 (mtmm) REVERT: g 25 ILE cc_start: 0.8605 (mm) cc_final: 0.8403 (mp) REVERT: g 59 TYR cc_start: 0.8319 (t80) cc_final: 0.8083 (t80) REVERT: g 87 GLU cc_start: 0.8030 (tp30) cc_final: 0.7791 (tp30) REVERT: g 152 MET cc_start: 0.7241 (mmm) cc_final: 0.6557 (mmm) REVERT: g 156 GLU cc_start: 0.7037 (tm-30) cc_final: 0.6304 (tm-30) REVERT: f 198 LYS cc_start: 0.7964 (tttt) cc_final: 0.7735 (tptt) REVERT: e 47 ARG cc_start: 0.8508 (ttm170) cc_final: 0.7837 (ttm170) REVERT: e 166 MET cc_start: 0.8064 (mmm) cc_final: 0.7594 (tpt) REVERT: e 240 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7049 (ttm110) REVERT: a 40 THR cc_start: 0.8541 (OUTLIER) cc_final: 0.8269 (p) REVERT: a 115 ASP cc_start: 0.7907 (p0) cc_final: 0.7632 (m-30) REVERT: A 107 LYS cc_start: 0.8998 (tttt) cc_final: 0.8568 (ttpt) REVERT: A 112 MET cc_start: 0.7713 (tpp) cc_final: 0.7403 (tpp) REVERT: A 158 ASP cc_start: 0.7907 (p0) cc_final: 0.7534 (m-30) REVERT: A 196 GLU cc_start: 0.7469 (mp0) cc_final: 0.7143 (mp0) REVERT: C 4 ARG cc_start: 0.7153 (OUTLIER) cc_final: 0.6909 (ptm160) REVERT: C 31 HIS cc_start: 0.8350 (OUTLIER) cc_final: 0.7964 (t-90) REVERT: C 103 ASN cc_start: 0.8566 (t0) cc_final: 0.8116 (t0) REVERT: D 24 LEU cc_start: 0.8939 (mm) cc_final: 0.8642 (mm) REVERT: E 104 ASP cc_start: 0.7459 (t0) cc_final: 0.7185 (t0) REVERT: E 114 GLN cc_start: 0.8585 (mm-40) cc_final: 0.8342 (tp-100) REVERT: F 41 ASN cc_start: 0.7930 (m110) cc_final: 0.7518 (m110) REVERT: F 100 ASN cc_start: 0.8793 (t0) cc_final: 0.8456 (t0) REVERT: F 117 GLN cc_start: 0.8312 (tm-30) cc_final: 0.7821 (tm-30) REVERT: G 57 LYS cc_start: 0.8694 (mmmt) cc_final: 0.8421 (mmtm) REVERT: G 118 GLN cc_start: 0.8738 (mm110) cc_final: 0.8419 (mm-40) REVERT: G 200 ILE cc_start: 0.9328 (OUTLIER) cc_final: 0.8917 (tt) REVERT: j 198 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7499 (pp20) REVERT: d 168 ASN cc_start: 0.7563 (m110) cc_final: 0.7313 (m110) REVERT: n 159 TRP cc_start: 0.7786 (m-10) cc_final: 0.7400 (m-10) REVERT: n 194 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8400 (tp) REVERT: n 213 THR cc_start: 0.8058 (m) cc_final: 0.7709 (p) REVERT: m 114 GLN cc_start: 0.6964 (tp40) cc_final: 0.6429 (tm-30) REVERT: m 197 GLU cc_start: 0.8738 (OUTLIER) cc_final: 0.8025 (mp0) REVERT: l 82 ARG cc_start: 0.8119 (tpp-160) cc_final: 0.7902 (tpp-160) REVERT: l 90 GLN cc_start: 0.8756 (mm-40) cc_final: 0.8433 (mm110) REVERT: l 114 ASP cc_start: 0.8511 (m-30) cc_final: 0.8085 (m-30) REVERT: l 146 GLU cc_start: 0.7813 (tm-30) cc_final: 0.6765 (tm-30) REVERT: l 148 GLN cc_start: 0.8115 (mp10) cc_final: 0.7189 (mp10) REVERT: k 11 SER cc_start: 0.9116 (m) cc_final: 0.8846 (p) REVERT: k 91 ARG cc_start: 0.8735 (tpt170) cc_final: 0.8451 (tpt90) REVERT: k 95 GLU cc_start: 0.7616 (mm-30) cc_final: 0.6526 (tp30) REVERT: k 137 ILE cc_start: 0.9767 (OUTLIER) cc_final: 0.9374 (mt) REVERT: H 93 GLU cc_start: 0.7997 (tm-30) cc_final: 0.7705 (tm-30) REVERT: H 98 GLN cc_start: 0.8465 (mt0) cc_final: 0.7779 (mt0) REVERT: H 145 TYR cc_start: 0.7808 (m-80) cc_final: 0.7459 (m-80) REVERT: H 286 GLU cc_start: 0.7241 (tp30) cc_final: 0.6899 (tp30) REVERT: H 290 MET cc_start: 0.8246 (mmm) cc_final: 0.7781 (tpp) REVERT: H 423 CYS cc_start: 0.8072 (m) cc_final: 0.7681 (p) REVERT: I 119 ILE cc_start: 0.8796 (mm) cc_final: 0.8297 (mt) REVERT: I 214 LYS cc_start: 0.9335 (mmmt) cc_final: 0.8622 (ttpt) REVERT: I 314 ASP cc_start: 0.5734 (t0) cc_final: 0.4369 (m-30) REVERT: I 338 LEU cc_start: 0.7628 (mt) cc_final: 0.7325 (mt) REVERT: J 58 ILE cc_start: 0.7822 (tp) cc_final: 0.7597 (tp) REVERT: J 107 LEU cc_start: 0.9004 (mt) cc_final: 0.8086 (pp) REVERT: J 108 LYS cc_start: 0.8061 (mptt) cc_final: 0.7652 (mmtt) REVERT: J 110 SER cc_start: 0.9060 (m) cc_final: 0.8429 (t) REVERT: J 121 MET cc_start: 0.7531 (mmm) cc_final: 0.7118 (mmm) REVERT: J 137 MET cc_start: 0.2901 (ttt) cc_final: 0.2325 (ttp) REVERT: J 138 MET cc_start: 0.5036 (mmm) cc_final: 0.3270 (ppp) REVERT: J 246 PHE cc_start: 0.8576 (t80) cc_final: 0.8308 (t80) REVERT: J 345 LYS cc_start: 0.7908 (tttt) cc_final: 0.7532 (ttmm) REVERT: K 84 GLU cc_start: 0.6373 (mt-10) cc_final: 0.6105 (mt-10) REVERT: K 101 GLU cc_start: 0.7824 (tp30) cc_final: 0.6901 (mp0) REVERT: K 122 ILE cc_start: 0.8935 (mp) cc_final: 0.8591 (pt) REVERT: K 197 LEU cc_start: 0.8996 (mt) cc_final: 0.8543 (tp) REVERT: K 200 GLN cc_start: 0.7866 (mm-40) cc_final: 0.7551 (mt0) REVERT: K 221 MET cc_start: 0.6824 (mmt) cc_final: 0.5761 (mtt) REVERT: K 236 ARG cc_start: 0.8472 (ptt-90) cc_final: 0.8139 (ptt90) REVERT: K 302 GLN cc_start: 0.8592 (OUTLIER) cc_final: 0.7414 (mt0) REVERT: K 387 MET cc_start: 0.8535 (mmp) cc_final: 0.8285 (mmt) REVERT: L 96 LYS cc_start: 0.8564 (mttt) cc_final: 0.8272 (mmmm) REVERT: L 221 TYR cc_start: 0.9268 (p90) cc_final: 0.8892 (p90) REVERT: L 271 LYS cc_start: 0.8586 (mtmt) cc_final: 0.8376 (mtmm) REVERT: L 280 MET cc_start: 0.8662 (mmt) cc_final: 0.8373 (mmm) REVERT: L 306 MET cc_start: 0.7332 (mmt) cc_final: 0.7060 (mmt) REVERT: L 391 ILE cc_start: 0.9343 (mm) cc_final: 0.9064 (mm) REVERT: M 60 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7601 (tp30) REVERT: M 216 LYS cc_start: 0.8046 (mmmt) cc_final: 0.7816 (mmtt) REVERT: M 258 GLU cc_start: 0.8151 (tp30) cc_final: 0.7591 (tm-30) REVERT: M 273 LYS cc_start: 0.7982 (mmtt) cc_final: 0.7586 (mttt) REVERT: N 36 TRP cc_start: 0.7962 (p-90) cc_final: 0.7543 (p-90) REVERT: N 42 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8620 (mp0) REVERT: N 140 MET cc_start: 0.7741 (OUTLIER) cc_final: 0.6884 (tpt) REVERT: N 163 LEU cc_start: 0.6305 (mp) cc_final: 0.6016 (pp) REVERT: N 267 GLN cc_start: 0.7116 (tp40) cc_final: 0.6604 (tp-100) REVERT: N 299 TYR cc_start: 0.7579 (m-80) cc_final: 0.7291 (m-10) REVERT: N 315 ASN cc_start: 0.7394 (m-40) cc_final: 0.6979 (m110) REVERT: N 336 ASN cc_start: 0.6475 (t0) cc_final: 0.6053 (t0) REVERT: N 455 MET cc_start: 0.7239 (ptt) cc_final: 0.6872 (pmm) REVERT: N 489 MET cc_start: 0.6270 (mmm) cc_final: 0.5552 (mmm) REVERT: N 577 SER cc_start: 0.8446 (t) cc_final: 0.8003 (p) REVERT: N 721 ASP cc_start: 0.7003 (p0) cc_final: 0.6795 (p0) REVERT: O 16 MET cc_start: 0.6140 (tpt) cc_final: 0.5648 (mmm) REVERT: O 132 GLU cc_start: 0.8279 (mm-30) cc_final: 0.6541 (pt0) REVERT: O 154 GLU cc_start: 0.7745 (pt0) cc_final: 0.6623 (tp30) REVERT: O 189 TYR cc_start: 0.7491 (OUTLIER) cc_final: 0.7123 (m-80) REVERT: O 284 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.7119 (pm20) REVERT: O 286 PHE cc_start: 0.7693 (m-80) cc_final: 0.7278 (m-10) REVERT: P 32 CYS cc_start: 0.8399 (m) cc_final: 0.7580 (t) REVERT: P 101 MET cc_start: 0.6441 (OUTLIER) cc_final: 0.6073 (tpp) REVERT: P 136 ARG cc_start: 0.6143 (OUTLIER) cc_final: 0.4910 (tmm160) REVERT: P 150 GLU cc_start: 0.7254 (mt-10) cc_final: 0.6838 (tt0) REVERT: P 232 ARG cc_start: 0.8029 (OUTLIER) cc_final: 0.7332 (tpp80) REVERT: P 236 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8112 (pt0) REVERT: P 356 TYR cc_start: 0.7770 (t80) cc_final: 0.7505 (t80) REVERT: P 362 LEU cc_start: 0.8728 (mm) cc_final: 0.8319 (pp) REVERT: P 439 MET cc_start: 0.6600 (mtt) cc_final: 0.5615 (mpp) REVERT: P 440 HIS cc_start: 0.5181 (OUTLIER) cc_final: 0.4510 (m-70) REVERT: Q 102 GLU cc_start: 0.8585 (tp30) cc_final: 0.8326 (tm-30) REVERT: Q 112 ASP cc_start: 0.8091 (m-30) cc_final: 0.7233 (t0) REVERT: Q 272 LEU cc_start: 0.8255 (tp) cc_final: 0.7872 (mt) REVERT: Q 304 GLU cc_start: 0.9104 (mt-10) cc_final: 0.8355 (tp30) REVERT: Q 348 CYS cc_start: 0.8159 (m) cc_final: 0.7855 (p) REVERT: Q 384 LYS cc_start: 0.8474 (mttt) cc_final: 0.8174 (mmtt) REVERT: Q 387 TYR cc_start: 0.8133 (m-80) cc_final: 0.7867 (m-80) REVERT: Q 414 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7637 (mp0) REVERT: Q 424 ASP cc_start: 0.8969 (m-30) cc_final: 0.8712 (m-30) REVERT: R 59 MET cc_start: 0.6390 (tpp) cc_final: 0.5960 (tpp) REVERT: R 62 TYR cc_start: 0.7388 (m-10) cc_final: 0.7111 (t80) REVERT: R 300 ASP cc_start: 0.7866 (OUTLIER) cc_final: 0.7251 (p0) REVERT: R 307 TYR cc_start: 0.7892 (m-10) cc_final: 0.7521 (m-80) REVERT: R 329 PHE cc_start: 0.8250 (OUTLIER) cc_final: 0.7600 (m-10) REVERT: R 333 MET cc_start: 0.8181 (mpp) cc_final: 0.7863 (mmm) REVERT: R 342 LEU cc_start: 0.7254 (mt) cc_final: 0.6923 (pp) REVERT: R 348 LEU cc_start: 0.7100 (tp) cc_final: 0.6819 (tp) REVERT: R 400 TYR cc_start: 0.3654 (m-10) cc_final: 0.3320 (m-10) REVERT: S 36 LYS cc_start: 0.7502 (mmmt) cc_final: 0.6227 (tmtt) REVERT: S 184 TRP cc_start: 0.5936 (m100) cc_final: 0.5473 (m100) REVERT: S 269 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7282 (mm-30) REVERT: S 319 CYS cc_start: 0.7536 (t) cc_final: 0.6909 (p) REVERT: S 366 LYS cc_start: 0.8518 (mttt) cc_final: 0.8147 (tppt) REVERT: S 378 GLN cc_start: 0.7427 (mm110) cc_final: 0.6880 (tp-100) REVERT: T 95 LYS cc_start: 0.7350 (pptt) cc_final: 0.7077 (mmtm) REVERT: T 169 GLN cc_start: 0.6147 (mm-40) cc_final: 0.5740 (pm20) REVERT: U 274 MET cc_start: 0.5498 (mtp) cc_final: 0.5033 (tpt) REVERT: U 288 PHE cc_start: 0.7494 (m-80) cc_final: 0.6550 (m-80) REVERT: V 47 MET cc_start: 0.4635 (mmp) cc_final: 0.3989 (tpp) REVERT: V 73 GLN cc_start: 0.7365 (tp40) cc_final: 0.5922 (pm20) REVERT: V 145 GLN cc_start: 0.8180 (OUTLIER) cc_final: 0.7685 (tm-30) REVERT: V 204 HIS cc_start: 0.7888 (OUTLIER) cc_final: 0.7328 (p-80) REVERT: V 264 GLU cc_start: 0.7305 (tt0) cc_final: 0.6820 (mm-30) REVERT: W 87 MET cc_start: 0.6780 (mmm) cc_final: 0.6553 (mmm) REVERT: W 95 GLN cc_start: 0.7862 (pp30) cc_final: 0.7633 (pp30) REVERT: W 183 GLU cc_start: 0.6066 (tm-30) cc_final: 0.5824 (tm-30) REVERT: W 190 ILE cc_start: 0.6706 (mm) cc_final: 0.6481 (pt) REVERT: Y 73 PHE cc_start: 0.5181 (t80) cc_final: 0.4928 (t80) REVERT: Z 206 ASP cc_start: 0.6986 (p0) cc_final: 0.6447 (p0) REVERT: Z 358 TYR cc_start: 0.4807 (m-80) cc_final: 0.4206 (m-80) REVERT: Z 359 LYS cc_start: 0.7809 (tttm) cc_final: 0.7537 (pttm) REVERT: Z 411 LYS cc_start: 0.5685 (mmtt) cc_final: 0.5428 (mmtt) REVERT: Z 622 HIS cc_start: 0.8074 (m-70) cc_final: 0.7654 (m-70) REVERT: Z 798 ARG cc_start: 0.7543 (mpp80) cc_final: 0.6154 (ttt90) outliers start: 357 outliers final: 299 residues processed: 1904 average time/residue: 0.9117 time to fit residues: 3025.0832 Evaluate side-chains 1929 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1604 time to evaluate : 9.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 21 SER Chi-restraints excluded: chain 1 residue 32 ILE Chi-restraints excluded: chain 1 residue 40 THR Chi-restraints excluded: chain 1 residue 55 ARG Chi-restraints excluded: chain 1 residue 62 CYS Chi-restraints excluded: chain 1 residue 70 ASP Chi-restraints excluded: chain 1 residue 104 LEU Chi-restraints excluded: chain 1 residue 107 GLU Chi-restraints excluded: chain 1 residue 112 LEU Chi-restraints excluded: chain 1 residue 125 ASN Chi-restraints excluded: chain 1 residue 164 ASN Chi-restraints excluded: chain 1 residue 169 GLU Chi-restraints excluded: chain 1 residue 196 VAL Chi-restraints excluded: chain 2 residue 42 VAL Chi-restraints excluded: chain 2 residue 77 THR Chi-restraints excluded: chain 2 residue 81 THR Chi-restraints excluded: chain 2 residue 107 SER Chi-restraints excluded: chain 2 residue 122 HIS Chi-restraints excluded: chain 2 residue 142 ILE Chi-restraints excluded: chain 2 residue 181 ILE Chi-restraints excluded: chain 2 residue 201 ASN Chi-restraints excluded: chain 2 residue 207 MET Chi-restraints excluded: chain 2 residue 208 GLU Chi-restraints excluded: chain 2 residue 229 GLN Chi-restraints excluded: chain 3 residue 51 LEU Chi-restraints excluded: chain 3 residue 54 THR Chi-restraints excluded: chain 3 residue 129 CYS Chi-restraints excluded: chain 3 residue 135 ASP Chi-restraints excluded: chain 3 residue 138 VAL Chi-restraints excluded: chain 3 residue 144 ASP Chi-restraints excluded: chain 3 residue 196 VAL Chi-restraints excluded: chain 4 residue 107 TYR Chi-restraints excluded: chain 5 residue 78 THR Chi-restraints excluded: chain 5 residue 175 MET Chi-restraints excluded: chain 5 residue 246 SER Chi-restraints excluded: chain 5 residue 252 LEU Chi-restraints excluded: chain 5 residue 277 GLU Chi-restraints excluded: chain 5 residue 284 ASN Chi-restraints excluded: chain 6 residue 89 ASN Chi-restraints excluded: chain 6 residue 170 ASP Chi-restraints excluded: chain 7 residue 62 SER Chi-restraints excluded: chain 7 residue 84 VAL Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 168 VAL Chi-restraints excluded: chain b residue 32 ILE Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 191 VAL Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain i residue 46 ASP Chi-restraints excluded: chain i residue 54 ILE Chi-restraints excluded: chain i residue 55 VAL Chi-restraints excluded: chain i residue 95 HIS Chi-restraints excluded: chain i residue 107 SER Chi-restraints excluded: chain i residue 140 PHE Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 205 CYS Chi-restraints excluded: chain h residue 11 ILE Chi-restraints excluded: chain h residue 25 CYS Chi-restraints excluded: chain h residue 38 ASN Chi-restraints excluded: chain h residue 39 LYS Chi-restraints excluded: chain h residue 86 THR Chi-restraints excluded: chain h residue 98 ARG Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 168 SER Chi-restraints excluded: chain h residue 186 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 44 MET Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 101 ASN Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 100 TRP Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 127 CYS Chi-restraints excluded: chain f residue 161 LEU Chi-restraints excluded: chain f residue 195 THR Chi-restraints excluded: chain f residue 258 ASP Chi-restraints excluded: chain e residue 71 MET Chi-restraints excluded: chain e residue 125 TYR Chi-restraints excluded: chain e residue 128 THR Chi-restraints excluded: chain e residue 234 GLU Chi-restraints excluded: chain e residue 240 ARG Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 60 LEU Chi-restraints excluded: chain a residue 132 VAL Chi-restraints excluded: chain a residue 148 ILE Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 192 VAL Chi-restraints excluded: chain A residue 105 ARG Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 181 ASN Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain B residue 10 THR Chi-restraints excluded: chain B residue 11 THR Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 97 TYR Chi-restraints excluded: chain B residue 172 LYS Chi-restraints excluded: chain B residue 248 GLU Chi-restraints excluded: chain C residue 4 ARG Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 31 HIS Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 213 PHE Chi-restraints excluded: chain D residue 32 CYS Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 139 ASP Chi-restraints excluded: chain D residue 146 LYS Chi-restraints excluded: chain D residue 170 THR Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain E residue 59 LEU Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 204 LEU Chi-restraints excluded: chain E residue 246 LYS Chi-restraints excluded: chain F residue 9 ASP Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 77 LEU Chi-restraints excluded: chain F residue 119 ASN Chi-restraints excluded: chain F residue 130 VAL Chi-restraints excluded: chain F residue 152 ASN Chi-restraints excluded: chain F residue 187 ASP Chi-restraints excluded: chain F residue 205 SER Chi-restraints excluded: chain F residue 223 THR Chi-restraints excluded: chain G residue 18 ASP Chi-restraints excluded: chain G residue 55 THR Chi-restraints excluded: chain G residue 65 VAL Chi-restraints excluded: chain G residue 77 VAL Chi-restraints excluded: chain G residue 171 SER Chi-restraints excluded: chain G residue 200 ILE Chi-restraints excluded: chain G residue 206 ASP Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain c residue 169 THR Chi-restraints excluded: chain j residue 28 VAL Chi-restraints excluded: chain j residue 97 TYR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain j residue 112 SER Chi-restraints excluded: chain j residue 187 ASP Chi-restraints excluded: chain j residue 190 HIS Chi-restraints excluded: chain j residue 198 GLU Chi-restraints excluded: chain d residue 16 GLU Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 188 ASP Chi-restraints excluded: chain d residue 211 LEU Chi-restraints excluded: chain n residue 17 ILE Chi-restraints excluded: chain n residue 43 VAL Chi-restraints excluded: chain n residue 194 LEU Chi-restraints excluded: chain n residue 218 ASP Chi-restraints excluded: chain m residue 28 LEU Chi-restraints excluded: chain m residue 36 THR Chi-restraints excluded: chain m residue 40 ILE Chi-restraints excluded: chain m residue 55 THR Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 117 CYS Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 188 HIS Chi-restraints excluded: chain m residue 197 GLU Chi-restraints excluded: chain m residue 223 THR Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 105 VAL Chi-restraints excluded: chain l residue 110 HIS Chi-restraints excluded: chain l residue 172 LEU Chi-restraints excluded: chain k residue 52 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 76 CYS Chi-restraints excluded: chain k residue 125 LEU Chi-restraints excluded: chain k residue 137 ILE Chi-restraints excluded: chain k residue 248 ASN Chi-restraints excluded: chain H residue 256 LYS Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 434 ARG Chi-restraints excluded: chain H residue 452 SER Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 120 VAL Chi-restraints excluded: chain I residue 122 SER Chi-restraints excluded: chain I residue 149 LEU Chi-restraints excluded: chain I residue 152 LYS Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 183 ASP Chi-restraints excluded: chain I residue 317 ASP Chi-restraints excluded: chain I residue 349 LEU Chi-restraints excluded: chain I residue 362 LEU Chi-restraints excluded: chain I residue 369 MET Chi-restraints excluded: chain I residue 393 GLN Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 101 ASP Chi-restraints excluded: chain J residue 114 CYS Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 234 PHE Chi-restraints excluded: chain J residue 240 HIS Chi-restraints excluded: chain J residue 245 ILE Chi-restraints excluded: chain J residue 248 ASP Chi-restraints excluded: chain J residue 268 VAL Chi-restraints excluded: chain J residue 305 LEU Chi-restraints excluded: chain J residue 310 ILE Chi-restraints excluded: chain J residue 357 ASP Chi-restraints excluded: chain K residue 49 PHE Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 104 ASP Chi-restraints excluded: chain K residue 161 MET Chi-restraints excluded: chain K residue 204 ASP Chi-restraints excluded: chain K residue 229 SER Chi-restraints excluded: chain K residue 247 LEU Chi-restraints excluded: chain K residue 296 LEU Chi-restraints excluded: chain K residue 302 GLN Chi-restraints excluded: chain L residue 201 LEU Chi-restraints excluded: chain L residue 308 LEU Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 349 ILE Chi-restraints excluded: chain L residue 406 ASP Chi-restraints excluded: chain M residue 71 ASN Chi-restraints excluded: chain M residue 75 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 158 THR Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 193 LEU Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 298 ASP Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain N residue 152 LEU Chi-restraints excluded: chain N residue 389 TYR Chi-restraints excluded: chain N residue 460 ILE Chi-restraints excluded: chain N residue 510 HIS Chi-restraints excluded: chain N residue 546 LEU Chi-restraints excluded: chain N residue 555 ILE Chi-restraints excluded: chain N residue 608 LEU Chi-restraints excluded: chain N residue 621 THR Chi-restraints excluded: chain O residue 70 TYR Chi-restraints excluded: chain O residue 126 ILE Chi-restraints excluded: chain O residue 174 THR Chi-restraints excluded: chain O residue 189 TYR Chi-restraints excluded: chain O residue 217 LEU Chi-restraints excluded: chain O residue 269 LEU Chi-restraints excluded: chain O residue 284 GLU Chi-restraints excluded: chain O residue 349 THR Chi-restraints excluded: chain P residue 79 LEU Chi-restraints excluded: chain P residue 101 MET Chi-restraints excluded: chain P residue 117 SER Chi-restraints excluded: chain P residue 136 ARG Chi-restraints excluded: chain P residue 148 LYS Chi-restraints excluded: chain P residue 161 CYS Chi-restraints excluded: chain P residue 198 VAL Chi-restraints excluded: chain P residue 227 ILE Chi-restraints excluded: chain P residue 232 ARG Chi-restraints excluded: chain P residue 275 ASN Chi-restraints excluded: chain P residue 326 ASP Chi-restraints excluded: chain P residue 401 ASN Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 262 LEU Chi-restraints excluded: chain Q residue 277 ASP Chi-restraints excluded: chain Q residue 350 ILE Chi-restraints excluded: chain Q residue 408 THR Chi-restraints excluded: chain Q residue 420 ASN Chi-restraints excluded: chain R residue 217 HIS Chi-restraints excluded: chain R residue 219 LEU Chi-restraints excluded: chain R residue 279 LEU Chi-restraints excluded: chain R residue 300 ASP Chi-restraints excluded: chain R residue 321 TYR Chi-restraints excluded: chain R residue 328 PHE Chi-restraints excluded: chain R residue 329 PHE Chi-restraints excluded: chain R residue 344 SER Chi-restraints excluded: chain R residue 347 THR Chi-restraints excluded: chain R residue 379 CYS Chi-restraints excluded: chain R residue 414 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 76 PHE Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain S residue 442 PHE Chi-restraints excluded: chain T residue 7 LEU Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 118 ASN Chi-restraints excluded: chain T residue 158 GLN Chi-restraints excluded: chain T residue 179 ASP Chi-restraints excluded: chain T residue 198 ASP Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain U residue 51 SER Chi-restraints excluded: chain U residue 56 PHE Chi-restraints excluded: chain U residue 67 PHE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 291 LEU Chi-restraints excluded: chain V residue 35 LEU Chi-restraints excluded: chain V residue 57 PHE Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 94 MET Chi-restraints excluded: chain V residue 97 GLN Chi-restraints excluded: chain V residue 114 PHE Chi-restraints excluded: chain V residue 145 GLN Chi-restraints excluded: chain V residue 190 HIS Chi-restraints excluded: chain V residue 195 HIS Chi-restraints excluded: chain V residue 203 TYR Chi-restraints excluded: chain V residue 204 HIS Chi-restraints excluded: chain V residue 206 THR Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain Y residue 71 ASP Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 361 HIS Chi-restraints excluded: chain Z residue 546 ILE Chi-restraints excluded: chain Z residue 616 LEU Chi-restraints excluded: chain Z residue 772 ILE Chi-restraints excluded: chain Z residue 809 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 841 optimal weight: 4.9990 chunk 1128 optimal weight: 0.0010 chunk 324 optimal weight: 2.9990 chunk 976 optimal weight: 7.9990 chunk 156 optimal weight: 1.9990 chunk 294 optimal weight: 1.9990 chunk 1060 optimal weight: 10.0000 chunk 443 optimal weight: 0.0050 chunk 1089 optimal weight: 0.4980 chunk 134 optimal weight: 0.7980 chunk 195 optimal weight: 1.9990 overall best weight: 0.6602 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 164 ASN ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 63 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 GLN B 41 ASN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 ASN ** F 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 346 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 703 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 263 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4054 r_free = 0.4054 target = 0.132419 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.108372 restraints weight = 298204.710| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3689 r_free = 0.3689 target = 0.110345 restraints weight = 164623.357| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3726 r_free = 0.3726 target = 0.112169 restraints weight = 101806.174| |-----------------------------------------------------------------------------| r_work (final): 0.3722 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7663 moved from start: 0.8624 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.467 108128 Z= 0.322 Angle : 0.736 65.898 146085 Z= 0.394 Chirality : 0.045 0.622 16606 Planarity : 0.005 0.329 18812 Dihedral : 4.654 55.124 14641 Min Nonbonded Distance : 1.592 Molprobity Statistics. All-atom Clashscore : 20.89 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.02 % Favored : 94.81 % Rotamer: Outliers : 3.13 % Allowed : 22.75 % Favored : 74.11 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.07), residues: 13400 helix: 0.04 (0.07), residues: 5864 sheet: -0.74 (0.11), residues: 1979 loop : -1.12 (0.08), residues: 5557 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP V 107 HIS 0.031 0.001 HIS V 190 PHE 0.202 0.002 PHE K 306 TYR 0.137 0.002 TYR V 61 ARG 0.045 0.001 ARG H 173 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47999.51 seconds wall clock time: 825 minutes 56.11 seconds (49556.11 seconds total)