Starting phenix.real_space_refine on Thu Dec 7 16:18:00 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/12_2023/6j2q_9771.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/12_2023/6j2q_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_9771/12_2023/6j2q_9771.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/12_2023/6j2q_9771.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/12_2023/6j2q_9771.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j2q_9771/12_2023/6j2q_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: 0.21s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/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: 38.71, per 1000 atoms: 0.36 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: 27.24 Conformation dependent library (CDL) restraints added in 13.5 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: 7.79 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: 44.33 Time building geometry restraints manager: 30.43 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: 1.840 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 12.860 Check model and map are aligned: 1.110 Set scattering table: 0.670 Process input model: 201.530 Find NCS groups from input model: 6.280 Set up NCS constraints: 0.520 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:2.580 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 227.490 ------------------------------------------------------------------------------- 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 : 8.649 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 outliers start: 0 outliers final: 0 residues processed: 5317 average time/residue: 0.9949 time to fit residues: 8936.1565 Evaluate side-chains 2414 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2414 time to evaluate : 9.130 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 12.0301 ------------------------------------------------------------------------------- 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: 3.9990 chunk 636 optimal weight: 6.9990 chunk 778 optimal weight: 0.8980 chunk 1212 optimal weight: 9.9990 overall best weight: 1.9796 ------------------------------------------------------------------------------- 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** ** 1 139 HIS ** 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 45 HIS 3 72 ASN ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 133 HIS 5 218 ASN ** 5 254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 263 HIS 6 22 ASN ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 i 95 HIS ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 115 HIS i 138 HIS i 194 ASN i 201 ASN 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 128 GLN f 141 HIS ** 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 a 246 GLN ** A 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** B 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** j 241 GLN d 97 ASN d 120 GLN m 23 GLN ** m 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 376 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 293 GLN ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 273 HIS L 364 HIS ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 143 ASN M 310 ASN N 16 ASN N 34 GLN N 111 GLN N 182 ASN ** N 336 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 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 114 GLN Q 260 GLN Q 420 ASN R 73 ASN R 76 GLN R 136 ASN R 184 GLN ** 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 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** U 294 ASN ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 Z 874 ASN Z 931 GLN Total number of N/Q/H flips: 98 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7308 moved from start: 0.5278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.114 108128 Z= 0.293 Angle : 0.729 16.412 146085 Z= 0.375 Chirality : 0.047 0.227 16606 Planarity : 0.005 0.070 18812 Dihedral : 4.094 41.035 14641 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 16.10 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.01 % Favored : 96.87 % Rotamer: Outliers : 4.28 % Allowed : 13.82 % Favored : 81.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.06), residues: 13400 helix: -1.57 (0.06), residues: 5640 sheet: -0.67 (0.11), residues: 1982 loop : -1.12 (0.07), residues: 5778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP N 742 HIS 0.015 0.002 HIS J 205 PHE 0.032 0.002 PHE F 179 TYR 0.037 0.002 TYR S 52 ARG 0.018 0.001 ARG J 339 *********************** 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 3090 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 2592 time to evaluate : 8.912 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 outliers start: 498 outliers final: 296 residues processed: 2909 average time/residue: 0.9084 time to fit residues: 4585.6666 Evaluate side-chains 2210 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1914 time to evaluate : 8.805 Switching outliers to nearest non-outliers outliers start: 296 outliers final: 0 residues processed: 296 average time/residue: 0.7527 time to fit residues: 434.4697 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 673 optimal weight: 6.9990 chunk 376 optimal weight: 5.9990 chunk 1008 optimal weight: 0.9980 chunk 825 optimal weight: 0.4980 chunk 334 optimal weight: 5.9990 chunk 1214 optimal weight: 1.9990 chunk 1312 optimal weight: 4.9990 chunk 1081 optimal weight: 0.0040 chunk 1204 optimal weight: 8.9990 chunk 414 optimal weight: 2.9990 chunk 974 optimal weight: 5.9990 overall best weight: 1.2996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 57 HIS 1 88 GLN ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 139 HIS ** 1 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 201 ASN 2 223 ASN ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN ** 5 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 22 ASN ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 111 ASN 6 113 GLN 7 36 GLN 7 51 ASN 7 59 ASN 7 185 ASN ** 7 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 125 ASN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 138 HIS ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 248 ASN g 63 ASN g 101 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 146 HIS ** f 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 27 ASN ** e 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 99 ASN e 111 ASN a 246 GLN a 264 GLN ** A 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 41 ASN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 218 ASN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 216 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 ASN 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 127 ASN G 195 GLN G 225 ASN c 92 ASN d 120 GLN d 147 GLN n 55 GLN ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 73 HIS m 154 GLN l 31 GLN l 91 GLN ** H 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 465 GLN ** 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 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 376 HIS ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS K 293 GLN ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 208 GLN ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN N 34 GLN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 326 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 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 401 ASN ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 346 ASN Q 379 GLN R 143 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 ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 386 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 450 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 192 ASN ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 279 HIS W 44 ASN W 135 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 361 HIS Z 760 HIS ** Z 766 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7369 moved from start: 0.6045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 108128 Z= 0.212 Angle : 0.619 12.109 146085 Z= 0.316 Chirality : 0.044 0.322 16606 Planarity : 0.004 0.070 18812 Dihedral : 3.994 41.120 14641 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 15.58 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.53 % Favored : 96.34 % Rotamer: Outliers : 2.28 % Allowed : 16.57 % Favored : 81.14 % 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: -1.32 (0.07), residues: 13400 helix: -0.69 (0.06), residues: 5681 sheet: -0.49 (0.11), residues: 1997 loop : -1.06 (0.08), residues: 5722 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP i 71 HIS 0.011 0.001 HIS J 205 PHE 0.045 0.002 PHE N 213 TYR 0.025 0.002 TYR Q 27 ARG 0.010 0.001 ARG k 86 *********************** 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 2410 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 2144 time to evaluate : 8.828 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 outliers start: 266 outliers final: 123 residues processed: 2302 average time/residue: 0.8977 time to fit residues: 3599.7335 Evaluate side-chains 1945 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1822 time to evaluate : 8.835 Switching outliers to nearest non-outliers outliers start: 123 outliers final: 0 residues processed: 123 average time/residue: 0.7759 time to fit residues: 190.7764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1199 optimal weight: 0.9980 chunk 913 optimal weight: 3.9990 chunk 630 optimal weight: 9.9990 chunk 134 optimal weight: 0.8980 chunk 579 optimal weight: 9.9990 chunk 815 optimal weight: 0.8980 chunk 1218 optimal weight: 2.9990 chunk 1290 optimal weight: 0.8980 chunk 636 optimal weight: 0.9990 chunk 1155 optimal weight: 2.9990 chunk 347 optimal weight: 2.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 160 ASN 1 180 GLN ** 3 38 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** 7 185 ASN 7 249 ASN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 89 GLN g 63 ASN g 101 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 283 ASN ** e 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 145 ASN ** A 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 92 ASN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 59 GLN ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 216 ASN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 90 GLN H 356 ASN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 311 ASN I 312 GLN ** J 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS K 293 GLN ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN M 364 HIS N 34 GLN ** N 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 674 GLN ** 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 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 145 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** ** R 397 ASN ** 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 71 GLN U 142 GLN ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 279 HIS W 42 ASN W 135 ASN ** W 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 105 ASN Z 435 GLN Z 760 HIS Z 766 HIS Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7385 moved from start: 0.6396 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 108128 Z= 0.184 Angle : 0.592 12.429 146085 Z= 0.300 Chirality : 0.043 0.329 16606 Planarity : 0.004 0.086 18812 Dihedral : 3.959 40.698 14641 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.47 % Favored : 96.40 % Rotamer: Outliers : 1.93 % Allowed : 17.62 % Favored : 80.45 % 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: -0.96 (0.07), residues: 13400 helix: -0.26 (0.07), residues: 5719 sheet: -0.40 (0.11), residues: 1995 loop : -0.97 (0.08), residues: 5686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP i 71 HIS 0.013 0.001 HIS U 21 PHE 0.053 0.002 PHE N 213 TYR 0.029 0.001 TYR B 75 ARG 0.008 0.000 ARG N 88 *********************** 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 2247 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 2022 time to evaluate : 8.818 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 outliers start: 225 outliers final: 107 residues processed: 2142 average time/residue: 0.8986 time to fit residues: 3373.3752 Evaluate side-chains 1863 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1756 time to evaluate : 8.835 Switching outliers to nearest non-outliers outliers start: 107 outliers final: 0 residues processed: 107 average time/residue: 0.7402 time to fit residues: 163.6378 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1074 optimal weight: 3.9990 chunk 732 optimal weight: 7.9990 chunk 18 optimal weight: 4.9990 chunk 960 optimal weight: 0.0470 chunk 532 optimal weight: 4.9990 chunk 1101 optimal weight: 9.9990 chunk 891 optimal weight: 5.9990 chunk 1 optimal weight: 0.9980 chunk 658 optimal weight: 7.9990 chunk 1158 optimal weight: 8.9990 chunk 325 optimal weight: 7.9990 overall best weight: 3.0084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 115 HIS 2 173 GLN ** 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** 4 63 ASN 4 147 HIS ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 125 ASN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 72 ASN g 65 GLN g 133 HIS g 147 HIS f 266 HIS e 55 ASN ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 218 GLN ** F 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN c 240 ASN d 96 GLN ** n 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 73 HIS m 154 GLN l 90 GLN H 356 ASN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN J 170 HIS ** J 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 287 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 331 HIS J 379 GLN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS K 302 GLN L 311 GLN ** L 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN N 34 GLN N 71 ASN N 240 GLN N 375 HIS ** N 425 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 747 HIS N 870 ASN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN O 122 HIS O 177 GLN O 247 ASN ** O 374 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 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 418 GLN ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 397 ASN ** 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 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 158 GLN U 70 HIS ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 181 ASN V 279 HIS W 135 ASN W 136 ASN ** W 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 405 ASN ** 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: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7576 moved from start: 0.7310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.116 108128 Z= 0.367 Angle : 0.721 13.862 146085 Z= 0.372 Chirality : 0.047 0.485 16606 Planarity : 0.005 0.066 18812 Dihedral : 4.614 40.380 14641 Min Nonbonded Distance : 1.960 Molprobity Statistics. All-atom Clashscore : 18.77 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.54 % Favored : 95.31 % Rotamer: Outliers : 2.77 % Allowed : 18.26 % Favored : 78.96 % 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: -1.11 (0.07), residues: 13400 helix: -0.37 (0.07), residues: 5767 sheet: -0.56 (0.11), residues: 1986 loop : -1.03 (0.08), residues: 5647 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP j 179 HIS 0.013 0.002 HIS U 21 PHE 0.043 0.002 PHE N 213 TYR 0.035 0.002 TYR h 103 ARG 0.012 0.001 ARG i 48 *********************** 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 2219 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 1896 time to evaluate : 8.928 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 outliers start: 323 outliers final: 180 residues processed: 2087 average time/residue: 0.9353 time to fit residues: 3415.6939 Evaluate side-chains 1801 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1621 time to evaluate : 8.816 Switching outliers to nearest non-outliers outliers start: 180 outliers final: 0 residues processed: 180 average time/residue: 0.7679 time to fit residues: 273.9909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 434 optimal weight: 3.9990 chunk 1162 optimal weight: 6.9990 chunk 255 optimal weight: 0.8980 chunk 757 optimal weight: 0.0980 chunk 318 optimal weight: 1.9990 chunk 1291 optimal weight: 9.9990 chunk 1072 optimal weight: 6.9990 chunk 598 optimal weight: 7.9990 chunk 107 optimal weight: 1.9990 chunk 427 optimal weight: 1.9990 chunk 678 optimal weight: 1.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 89 GLN ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 107 ASN ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 115 HIS ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 145 ASN a 246 GLN A 251 GLN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN n 16 HIS n 94 GLN ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 110 HIS H 356 ASN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 266 GLN I 274 ASN ** J 205 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 331 HIS ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS ** K 244 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 293 GLN ** L 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN N 34 GLN ** N 425 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 510 HIS ** N 703 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 76 ASN ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 296 GLN ** P 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 397 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** ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 279 HIS W 42 ASN ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 760 HIS ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7536 moved from start: 0.7518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 108128 Z= 0.216 Angle : 0.625 16.247 146085 Z= 0.316 Chirality : 0.044 0.191 16606 Planarity : 0.004 0.113 18812 Dihedral : 4.368 42.871 14641 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 16.49 Ramachandran Plot: Outliers : 0.14 % Allowed : 3.90 % Favored : 95.96 % Rotamer: Outliers : 1.59 % Allowed : 20.03 % Favored : 78.38 % 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: -0.87 (0.07), residues: 13400 helix: -0.07 (0.07), residues: 5756 sheet: -0.57 (0.11), residues: 2015 loop : -0.98 (0.08), residues: 5629 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP j 179 HIS 0.009 0.001 HIS U 21 PHE 0.049 0.002 PHE N 213 TYR 0.039 0.002 TYR B 75 ARG 0.012 0.001 ARG Z 774 *********************** 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 2018 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 1833 time to evaluate : 8.826 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 outliers start: 185 outliers final: 91 residues processed: 1935 average time/residue: 0.9331 time to fit residues: 3163.4924 Evaluate side-chains 1715 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 1624 time to evaluate : 8.828 Switching outliers to nearest non-outliers outliers start: 91 outliers final: 0 residues processed: 91 average time/residue: 0.7915 time to fit residues: 147.9494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1245 optimal weight: 50.0000 chunk 145 optimal weight: 0.8980 chunk 735 optimal weight: 0.6980 chunk 943 optimal weight: 10.0000 chunk 730 optimal weight: 0.0970 chunk 1087 optimal weight: 5.9990 chunk 721 optimal weight: 0.0470 chunk 1286 optimal weight: 0.8980 chunk 805 optimal weight: 0.9980 chunk 784 optimal weight: 1.9990 chunk 594 optimal weight: 5.9990 overall best weight: 0.5276 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 201 ASN ** 3 38 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** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 157 ASN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 99 ASN f 137 GLN ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 107 ASN a 246 GLN A 41 ASN A 184 ASN A 251 GLN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 225 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 68 GLN ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 149 GLN l 110 HIS ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN I 365 HIS ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS K 244 HIS K 404 GLN L 328 ASN M 55 ASN N 34 GLN ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 425 ASN N 703 GLN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 296 GLN ** P 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 158 GLN ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 HIS V 279 HIS V 291 ASN W 58 ASN ** Z 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 760 HIS ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 899 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7492 moved from start: 0.7583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 108128 Z= 0.169 Angle : 0.609 16.478 146085 Z= 0.305 Chirality : 0.043 0.383 16606 Planarity : 0.004 0.061 18812 Dihedral : 4.181 44.601 14641 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 14.97 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.01 % Favored : 95.84 % Rotamer: Outliers : 1.17 % Allowed : 21.15 % Favored : 77.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.07), residues: 13400 helix: 0.13 (0.07), residues: 5760 sheet: -0.47 (0.11), residues: 2016 loop : -0.91 (0.08), residues: 5624 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.001 TRP i 71 HIS 0.012 0.001 HIS U 21 PHE 0.049 0.002 PHE N 213 TYR 0.034 0.002 TYR W 15 ARG 0.016 0.001 ARG G 93 *********************** 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 2006 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 1870 time to evaluate : 8.817 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 outliers start: 136 outliers final: 62 residues processed: 1949 average time/residue: 0.9040 time to fit residues: 3089.6329 Evaluate side-chains 1723 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 1661 time to evaluate : 8.787 Switching outliers to nearest non-outliers outliers start: 62 outliers final: 0 residues processed: 62 average time/residue: 0.7807 time to fit residues: 102.7863 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 796 optimal weight: 0.8980 chunk 513 optimal weight: 6.9990 chunk 768 optimal weight: 3.9990 chunk 387 optimal weight: 1.9990 chunk 252 optimal weight: 0.0270 chunk 249 optimal weight: 2.9990 chunk 818 optimal weight: 0.9980 chunk 876 optimal weight: 9.9990 chunk 636 optimal weight: 4.9990 chunk 119 optimal weight: 5.9990 chunk 1011 optimal weight: 0.9980 overall best weight: 0.9840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 88 GLN ** 1 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 218 ASN ** 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** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 157 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 GLN A 41 ASN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 GLN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 120 GLN ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 199 GLN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 94 GLN ** n 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 90 GLN l 110 HIS ** H 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 356 ASN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 274 ASN J 331 HIS ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS L 208 GLN ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 310 ASN ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 247 ASN ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 178 HIS S 177 ASN S 244 ASN ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 HIS V 279 HIS W 42 ASN ** Z 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 760 HIS ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 899 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7509 moved from start: 0.7737 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 108128 Z= 0.193 Angle : 0.624 15.633 146085 Z= 0.314 Chirality : 0.043 0.286 16606 Planarity : 0.004 0.066 18812 Dihedral : 4.177 47.989 14641 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 15.70 Ramachandran Plot: Outliers : 0.16 % Allowed : 3.96 % Favored : 95.89 % Rotamer: Outliers : 0.96 % Allowed : 22.05 % Favored : 76.99 % 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: -0.61 (0.07), residues: 13400 helix: 0.22 (0.07), residues: 5771 sheet: -0.46 (0.11), residues: 2045 loop : -0.93 (0.08), residues: 5584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP V 107 HIS 0.011 0.001 HIS P 348 PHE 0.047 0.002 PHE N 213 TYR 0.045 0.002 TYR Q 27 ARG 0.012 0.001 ARG f 234 *********************** 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 1847 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1735 time to evaluate : 8.339 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 outliers start: 112 outliers final: 60 residues processed: 1793 average time/residue: 0.9208 time to fit residues: 2885.1814 Evaluate side-chains 1690 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1630 time to evaluate : 8.957 Switching outliers to nearest non-outliers outliers start: 60 outliers final: 0 residues processed: 60 average time/residue: 0.7938 time to fit residues: 102.1777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 1170 optimal weight: 1.9990 chunk 1232 optimal weight: 6.9990 chunk 1124 optimal weight: 7.9990 chunk 1199 optimal weight: 0.9990 chunk 721 optimal weight: 0.4980 chunk 522 optimal weight: 7.9990 chunk 941 optimal weight: 3.9990 chunk 367 optimal weight: 4.9990 chunk 1083 optimal weight: 0.0770 chunk 1134 optimal weight: 0.9980 chunk 1194 optimal weight: 2.9990 overall best weight: 0.9142 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 63 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 41 ASN A 92 ASN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 ASN G 33 ASN ** G 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 118 GLN ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN ** j 20 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 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 23 GLN l 110 HIS H 98 GLN H 356 ASN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 370 ASN J 287 ASN ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 336 ASN N 425 ASN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 337 HIS ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 760 HIS ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 899 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7506 moved from start: 0.7862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 108128 Z= 0.188 Angle : 0.630 15.969 146085 Z= 0.314 Chirality : 0.043 0.245 16606 Planarity : 0.004 0.063 18812 Dihedral : 4.158 52.097 14641 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 15.61 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.09 % Favored : 95.75 % Rotamer: Outliers : 0.64 % Allowed : 22.57 % Favored : 76.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.07), residues: 13400 helix: 0.29 (0.07), residues: 5778 sheet: -0.43 (0.11), residues: 2042 loop : -0.89 (0.08), residues: 5580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP V 107 HIS 0.008 0.001 HIS m 73 PHE 0.036 0.002 PHE N 213 TYR 0.043 0.002 TYR Q 84 ARG 0.011 0.001 ARG N 762 *********************** 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 1813 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 1739 time to evaluate : 8.897 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 outliers start: 74 outliers final: 41 residues processed: 1772 average time/residue: 0.9127 time to fit residues: 2842.3158 Evaluate side-chains 1653 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 1612 time to evaluate : 8.844 Switching outliers to nearest non-outliers outliers start: 41 outliers final: 0 residues processed: 41 average time/residue: 0.7618 time to fit residues: 71.7034 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 787 optimal weight: 0.9990 chunk 1267 optimal weight: 9.9990 chunk 773 optimal weight: 1.9990 chunk 601 optimal weight: 5.9990 chunk 881 optimal weight: 7.9990 chunk 1330 optimal weight: 5.9990 chunk 1224 optimal weight: 4.9990 chunk 1059 optimal weight: 0.8980 chunk 109 optimal weight: 4.9990 chunk 818 optimal weight: 1.9990 chunk 649 optimal weight: 0.4980 overall best weight: 1.2786 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 173 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 164 GLN ** 5 254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 160 ASN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 101 ASN ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 89 ASN ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 GLN B 41 ASN ** B 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 100 ASN ** F 121 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 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 HIS ** 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 l 110 HIS k 121 GLN H 98 GLN H 356 ASN ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 331 HIS ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS L 203 ASN ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 34 GLN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 GLN ** P 277 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** Q 346 ASN Q 392 GLN ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 361 HIS ** Z 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7531 moved from start: 0.8049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 108128 Z= 0.213 Angle : 0.648 15.493 146085 Z= 0.325 Chirality : 0.044 0.288 16606 Planarity : 0.004 0.065 18812 Dihedral : 4.237 56.242 14641 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 16.51 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.30 % Favored : 95.57 % Rotamer: Outliers : 0.46 % Allowed : 23.15 % Favored : 76.39 % 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: -0.54 (0.07), residues: 13400 helix: 0.31 (0.07), residues: 5778 sheet: -0.45 (0.11), residues: 2007 loop : -0.92 (0.08), residues: 5615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP j 179 HIS 0.009 0.001 HIS f 141 PHE 0.036 0.002 PHE N 213 TYR 0.036 0.002 TYR Q 27 ARG 0.017 0.001 ARG V 100 ********************** 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 1720 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 1666 time to evaluate : 8.871 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 outliers start: 54 outliers final: 31 residues processed: 1692 average time/residue: 0.9244 time to fit residues: 2744.6038 Evaluate side-chains 1614 residues out of total 11646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 1583 time to evaluate : 8.938 Switching outliers to nearest non-outliers outliers start: 31 outliers final: 0 residues processed: 31 average time/residue: 0.8285 time to fit residues: 59.6772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1335 random chunks: chunk 841 optimal weight: 0.8980 chunk 1128 optimal weight: 0.9980 chunk 324 optimal weight: 1.9990 chunk 976 optimal weight: 9.9990 chunk 156 optimal weight: 0.9990 chunk 294 optimal weight: 0.6980 chunk 1060 optimal weight: 4.9990 chunk 443 optimal weight: 2.9990 chunk 1089 optimal weight: 0.4980 chunk 134 optimal weight: 0.6980 chunk 195 optimal weight: 0.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 111 ASN ** 7 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 160 ASN ** b 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 55 ASN ** e 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 GLN A 251 GLN B 41 ASN ** B 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 100 ASN ** F 121 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 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 ASN ** j 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 HIS ** 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 l 110 HIS ** H 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 HIS ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 336 ASN ** O 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 345 ASN ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 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** ** U 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 327 GLN ** Z 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 760 HIS ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.138328 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.114087 restraints weight = 299194.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.116251 restraints weight = 163000.484| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3819 r_free = 0.3819 target = 0.117436 restraints weight = 101308.155| |-----------------------------------------------------------------------------| r_work (final): 0.3811 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7527 moved from start: 0.8122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 108128 Z= 0.184 Angle : 0.641 16.194 146085 Z= 0.320 Chirality : 0.044 0.263 16606 Planarity : 0.004 0.062 18812 Dihedral : 4.194 59.607 14641 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 15.75 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.10 % Favored : 95.78 % Rotamer: Outliers : 0.37 % Allowed : 23.40 % Favored : 76.23 % 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: -0.48 (0.07), residues: 13400 helix: 0.39 (0.07), residues: 5770 sheet: -0.43 (0.11), residues: 1984 loop : -0.91 (0.08), residues: 5646 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP j 179 HIS 0.008 0.001 HIS P 348 PHE 0.041 0.002 PHE O 29 TYR 0.036 0.002 TYR R 214 ARG 0.009 0.001 ARG U 24 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47268.61 seconds wall clock time: 813 minutes 17.52 seconds (48797.52 seconds total)