Starting phenix.real_space_refine (version: 1.19rc7) on Wed Jan 20 01:04:27 2021 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6bx1_7302/01_2021/6bx1_7302.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6bx1_7302/01_2021/6bx1_7302.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.25 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6bx1_7302/01_2021/6bx1_7302.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6bx1_7302/01_2021/6bx1_7302.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6bx1_7302/01_2021/6bx1_7302.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6bx1_7302/01_2021/6bx1_7302.pdb" } resolution = 3.25 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 1.000 Set model interpretation parameters Set stop_for_unknowns flag Set to: True Assert model is a single copy model Construct map_model_manager Extract box with map and model Check model and map are aligned Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "A TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.41s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.19rc7-4070/modules/chem_data/mon_lib" Total number of atoms: 261180 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "B" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "C" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "D" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "E" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "F" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "G" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "H" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "I" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "J" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "K" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "L" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "M" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "N" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "O" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "P" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "Q" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "R" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "S" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "T" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "U" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "V" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "W" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "X" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "Y" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "Z" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "0" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "1" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "2" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "3" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "4" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "5" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "a" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "b" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "c" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "d" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "e" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "f" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "g" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "h" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "i" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "j" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "k" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "l" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "m" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "n" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "o" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "p" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "q" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "r" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "s" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "t" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "u" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "v" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "w" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "x" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "y" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "z" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "6" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Chain: "7" Number of atoms: 4353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4353 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 33, 'CIS': 11, 'TRANS': 492, 'PCIS': 3} Time building chain proxies: 98.53, per 1000 atoms: 0.38 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Number of scatterers: 261180 At special positions: 0 Unit cell: (289.38, 289.38, 289.38, 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 900 16.00 O 49680 8.00 N 45480 7.00 C 165120 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amimo 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: 82.31 Conformation dependent library (CDL) restraints added in 28.1 seconds 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. Adding C-beta torsion restraints... Number of C-beta restraints generated: 59640 Finding SS restraints... Secondary structure from input PDB file: 420 helices and 900 sheets defined 9.1% alpha, 44.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 14.44 Creating SS restraints... Processing helix chain 'A' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN A 98 " --> pdb=" O GLN A 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR A 99 " --> pdb=" O GLY A 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL A 100 " --> pdb=" O ARG A 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN A 101 " --> pdb=" O ASN A 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP A 102 " --> pdb=" O THR A 99 " (cutoff:3.500A) Processing helix chain 'A' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP A 123 " --> pdb=" O SER A 119 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU A 132 " --> pdb=" O ASP A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER A 253 " --> pdb=" O PRO A 249 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 387 Processing helix chain 'A' and resid 499 through 504 Processing helix chain 'A' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL A 550 " --> pdb=" O LYS A 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN B 98 " --> pdb=" O GLN B 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR B 99 " --> pdb=" O GLY B 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL B 100 " --> pdb=" O ARG B 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN B 101 " --> pdb=" O ASN B 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP B 102 " --> pdb=" O THR B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP B 123 " --> pdb=" O SER B 119 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU B 132 " --> pdb=" O ASP B 128 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER B 253 " --> pdb=" O PRO B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 387 Processing helix chain 'B' and resid 499 through 504 Processing helix chain 'B' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL B 550 " --> pdb=" O LYS B 547 " (cutoff:3.500A) Processing helix chain 'C' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN C 98 " --> pdb=" O GLN C 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR C 99 " --> pdb=" O GLY C 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL C 100 " --> pdb=" O ARG C 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN C 101 " --> pdb=" O ASN C 98 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP C 102 " --> pdb=" O THR C 99 " (cutoff:3.500A) Processing helix chain 'C' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP C 123 " --> pdb=" O SER C 119 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU C 132 " --> pdb=" O ASP C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER C 253 " --> pdb=" O PRO C 249 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 387 Processing helix chain 'C' and resid 499 through 504 Processing helix chain 'C' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL C 550 " --> pdb=" O LYS C 547 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN D 98 " --> pdb=" O GLN D 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR D 99 " --> pdb=" O GLY D 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL D 100 " --> pdb=" O ARG D 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN D 101 " --> pdb=" O ASN D 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP D 102 " --> pdb=" O THR D 99 " (cutoff:3.500A) Processing helix chain 'D' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP D 123 " --> pdb=" O SER D 119 " (cutoff:3.500A) Processing helix chain 'D' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU D 132 " --> pdb=" O ASP D 128 " (cutoff:3.500A) Processing helix chain 'D' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER D 253 " --> pdb=" O PRO D 249 " (cutoff:3.500A) Processing helix chain 'D' and resid 383 through 387 Processing helix chain 'D' and resid 499 through 504 Processing helix chain 'D' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL D 550 " --> pdb=" O LYS D 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN E 98 " --> pdb=" O GLN E 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR E 99 " --> pdb=" O GLY E 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL E 100 " --> pdb=" O ARG E 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN E 101 " --> pdb=" O ASN E 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP E 102 " --> pdb=" O THR E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP E 123 " --> pdb=" O SER E 119 " (cutoff:3.500A) Processing helix chain 'E' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU E 132 " --> pdb=" O ASP E 128 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER E 253 " --> pdb=" O PRO E 249 " (cutoff:3.500A) Processing helix chain 'E' and resid 383 through 387 Processing helix chain 'E' and resid 499 through 504 Processing helix chain 'E' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL E 550 " --> pdb=" O LYS E 547 " (cutoff:3.500A) Processing helix chain 'F' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN F 98 " --> pdb=" O GLN F 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR F 99 " --> pdb=" O GLY F 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL F 100 " --> pdb=" O ARG F 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN F 101 " --> pdb=" O ASN F 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP F 102 " --> pdb=" O THR F 99 " (cutoff:3.500A) Processing helix chain 'F' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP F 123 " --> pdb=" O SER F 119 " (cutoff:3.500A) Processing helix chain 'F' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU F 132 " --> pdb=" O ASP F 128 " (cutoff:3.500A) Processing helix chain 'F' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER F 253 " --> pdb=" O PRO F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 383 through 387 Processing helix chain 'F' and resid 499 through 504 Processing helix chain 'F' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL F 550 " --> pdb=" O LYS F 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN G 98 " --> pdb=" O GLN G 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR G 99 " --> pdb=" O GLY G 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL G 100 " --> pdb=" O ARG G 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN G 101 " --> pdb=" O ASN G 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP G 102 " --> pdb=" O THR G 99 " (cutoff:3.500A) Processing helix chain 'G' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP G 123 " --> pdb=" O SER G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU G 132 " --> pdb=" O ASP G 128 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER G 253 " --> pdb=" O PRO G 249 " (cutoff:3.500A) Processing helix chain 'G' and resid 383 through 387 Processing helix chain 'G' and resid 499 through 504 Processing helix chain 'G' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL G 550 " --> pdb=" O LYS G 547 " (cutoff:3.500A) Processing helix chain 'H' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN H 98 " --> pdb=" O GLN H 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR H 99 " --> pdb=" O GLY H 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL H 100 " --> pdb=" O ARG H 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN H 101 " --> pdb=" O ASN H 98 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP H 102 " --> pdb=" O THR H 99 " (cutoff:3.500A) Processing helix chain 'H' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP H 123 " --> pdb=" O SER H 119 " (cutoff:3.500A) Processing helix chain 'H' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU H 132 " --> pdb=" O ASP H 128 " (cutoff:3.500A) Processing helix chain 'H' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER H 253 " --> pdb=" O PRO H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 383 through 387 Processing helix chain 'H' and resid 499 through 504 Processing helix chain 'H' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL H 550 " --> pdb=" O LYS H 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN I 98 " --> pdb=" O GLN I 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR I 99 " --> pdb=" O GLY I 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL I 100 " --> pdb=" O ARG I 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN I 101 " --> pdb=" O ASN I 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP I 102 " --> pdb=" O THR I 99 " (cutoff:3.500A) Processing helix chain 'I' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP I 123 " --> pdb=" O SER I 119 " (cutoff:3.500A) Processing helix chain 'I' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU I 132 " --> pdb=" O ASP I 128 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER I 253 " --> pdb=" O PRO I 249 " (cutoff:3.500A) Processing helix chain 'I' and resid 383 through 387 Processing helix chain 'I' and resid 499 through 504 Processing helix chain 'I' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL I 550 " --> pdb=" O LYS I 547 " (cutoff:3.500A) Processing helix chain 'J' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN J 98 " --> pdb=" O GLN J 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR J 99 " --> pdb=" O GLY J 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL J 100 " --> pdb=" O ARG J 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN J 101 " --> pdb=" O ASN J 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP J 102 " --> pdb=" O THR J 99 " (cutoff:3.500A) Processing helix chain 'J' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP J 123 " --> pdb=" O SER J 119 " (cutoff:3.500A) Processing helix chain 'J' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU J 132 " --> pdb=" O ASP J 128 " (cutoff:3.500A) Processing helix chain 'J' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER J 253 " --> pdb=" O PRO J 249 " (cutoff:3.500A) Processing helix chain 'J' and resid 383 through 387 Processing helix chain 'J' and resid 499 through 504 Processing helix chain 'J' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL J 550 " --> pdb=" O LYS J 547 " (cutoff:3.500A) Processing helix chain 'K' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN K 98 " --> pdb=" O GLN K 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR K 99 " --> pdb=" O GLY K 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL K 100 " --> pdb=" O ARG K 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN K 101 " --> pdb=" O ASN K 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP K 102 " --> pdb=" O THR K 99 " (cutoff:3.500A) Processing helix chain 'K' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP K 123 " --> pdb=" O SER K 119 " (cutoff:3.500A) Processing helix chain 'K' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU K 132 " --> pdb=" O ASP K 128 " (cutoff:3.500A) Processing helix chain 'K' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER K 253 " --> pdb=" O PRO K 249 " (cutoff:3.500A) Processing helix chain 'K' and resid 383 through 387 Processing helix chain 'K' and resid 499 through 504 Processing helix chain 'K' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL K 550 " --> pdb=" O LYS K 547 " (cutoff:3.500A) Processing helix chain 'L' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN L 98 " --> pdb=" O GLN L 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR L 99 " --> pdb=" O GLY L 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL L 100 " --> pdb=" O ARG L 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN L 101 " --> pdb=" O ASN L 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP L 102 " --> pdb=" O THR L 99 " (cutoff:3.500A) Processing helix chain 'L' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP L 123 " --> pdb=" O SER L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU L 132 " --> pdb=" O ASP L 128 " (cutoff:3.500A) Processing helix chain 'L' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER L 253 " --> pdb=" O PRO L 249 " (cutoff:3.500A) Processing helix chain 'L' and resid 383 through 387 Processing helix chain 'L' and resid 499 through 504 Processing helix chain 'L' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL L 550 " --> pdb=" O LYS L 547 " (cutoff:3.500A) Processing helix chain 'M' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN M 98 " --> pdb=" O GLN M 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR M 99 " --> pdb=" O GLY M 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL M 100 " --> pdb=" O ARG M 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN M 101 " --> pdb=" O ASN M 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP M 102 " --> pdb=" O THR M 99 " (cutoff:3.500A) Processing helix chain 'M' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP M 123 " --> pdb=" O SER M 119 " (cutoff:3.500A) Processing helix chain 'M' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU M 132 " --> pdb=" O ASP M 128 " (cutoff:3.500A) Processing helix chain 'M' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER M 253 " --> pdb=" O PRO M 249 " (cutoff:3.500A) Processing helix chain 'M' and resid 383 through 387 Processing helix chain 'M' and resid 499 through 504 Processing helix chain 'M' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL M 550 " --> pdb=" O LYS M 547 " (cutoff:3.500A) Processing helix chain 'N' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN N 98 " --> pdb=" O GLN N 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR N 99 " --> pdb=" O GLY N 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL N 100 " --> pdb=" O ARG N 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN N 101 " --> pdb=" O ASN N 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP N 102 " --> pdb=" O THR N 99 " (cutoff:3.500A) Processing helix chain 'N' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP N 123 " --> pdb=" O SER N 119 " (cutoff:3.500A) Processing helix chain 'N' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU N 132 " --> pdb=" O ASP N 128 " (cutoff:3.500A) Processing helix chain 'N' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER N 253 " --> pdb=" O PRO N 249 " (cutoff:3.500A) Processing helix chain 'N' and resid 383 through 387 Processing helix chain 'N' and resid 499 through 504 Processing helix chain 'N' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL N 550 " --> pdb=" O LYS N 547 " (cutoff:3.500A) Processing helix chain 'O' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN O 98 " --> pdb=" O GLN O 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR O 99 " --> pdb=" O GLY O 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL O 100 " --> pdb=" O ARG O 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN O 101 " --> pdb=" O ASN O 98 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP O 102 " --> pdb=" O THR O 99 " (cutoff:3.500A) Processing helix chain 'O' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP O 123 " --> pdb=" O SER O 119 " (cutoff:3.500A) Processing helix chain 'O' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU O 132 " --> pdb=" O ASP O 128 " (cutoff:3.500A) Processing helix chain 'O' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER O 253 " --> pdb=" O PRO O 249 " (cutoff:3.500A) Processing helix chain 'O' and resid 383 through 387 Processing helix chain 'O' and resid 499 through 504 Processing helix chain 'O' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL O 550 " --> pdb=" O LYS O 547 " (cutoff:3.500A) Processing helix chain 'P' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN P 98 " --> pdb=" O GLN P 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR P 99 " --> pdb=" O GLY P 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL P 100 " --> pdb=" O ARG P 97 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASN P 101 " --> pdb=" O ASN P 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP P 102 " --> pdb=" O THR P 99 " (cutoff:3.500A) Processing helix chain 'P' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP P 123 " --> pdb=" O SER P 119 " (cutoff:3.500A) Processing helix chain 'P' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU P 132 " --> pdb=" O ASP P 128 " (cutoff:3.500A) Processing helix chain 'P' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER P 253 " --> pdb=" O PRO P 249 " (cutoff:3.500A) Processing helix chain 'P' and resid 383 through 387 Processing helix chain 'P' and resid 499 through 504 Processing helix chain 'P' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL P 550 " --> pdb=" O LYS P 547 " (cutoff:3.500A) Processing helix chain 'Q' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN Q 98 " --> pdb=" O GLN Q 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR Q 99 " --> pdb=" O GLY Q 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL Q 100 " --> pdb=" O ARG Q 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN Q 101 " --> pdb=" O ASN Q 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP Q 102 " --> pdb=" O THR Q 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP Q 123 " --> pdb=" O SER Q 119 " (cutoff:3.500A) Processing helix chain 'Q' and resid 125 through 135 removed outlier: 3.759A pdb=" N LEU Q 132 " --> pdb=" O ASP Q 128 " (cutoff:3.500A) Processing helix chain 'Q' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER Q 253 " --> pdb=" O PRO Q 249 " (cutoff:3.500A) Processing helix chain 'Q' and resid 383 through 387 Processing helix chain 'Q' and resid 499 through 504 Processing helix chain 'Q' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL Q 550 " --> pdb=" O LYS Q 547 " (cutoff:3.500A) Processing helix chain 'R' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN R 98 " --> pdb=" O GLN R 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR R 99 " --> pdb=" O GLY R 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL R 100 " --> pdb=" O ARG R 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN R 101 " --> pdb=" O ASN R 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP R 102 " --> pdb=" O THR R 99 " (cutoff:3.500A) Processing helix chain 'R' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP R 123 " --> pdb=" O SER R 119 " (cutoff:3.500A) Processing helix chain 'R' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU R 132 " --> pdb=" O ASP R 128 " (cutoff:3.500A) Processing helix chain 'R' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER R 253 " --> pdb=" O PRO R 249 " (cutoff:3.500A) Processing helix chain 'R' and resid 383 through 387 Processing helix chain 'R' and resid 499 through 504 Processing helix chain 'R' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL R 550 " --> pdb=" O LYS R 547 " (cutoff:3.500A) Processing helix chain 'S' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN S 98 " --> pdb=" O GLN S 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR S 99 " --> pdb=" O GLY S 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL S 100 " --> pdb=" O ARG S 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN S 101 " --> pdb=" O ASN S 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP S 102 " --> pdb=" O THR S 99 " (cutoff:3.500A) Processing helix chain 'S' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP S 123 " --> pdb=" O SER S 119 " (cutoff:3.500A) Processing helix chain 'S' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU S 132 " --> pdb=" O ASP S 128 " (cutoff:3.500A) Processing helix chain 'S' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER S 253 " --> pdb=" O PRO S 249 " (cutoff:3.500A) Processing helix chain 'S' and resid 383 through 387 Processing helix chain 'S' and resid 499 through 504 Processing helix chain 'S' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL S 550 " --> pdb=" O LYS S 547 " (cutoff:3.500A) Processing helix chain 'T' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN T 98 " --> pdb=" O GLN T 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR T 99 " --> pdb=" O GLY T 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL T 100 " --> pdb=" O ARG T 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN T 101 " --> pdb=" O ASN T 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP T 102 " --> pdb=" O THR T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP T 123 " --> pdb=" O SER T 119 " (cutoff:3.500A) Processing helix chain 'T' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU T 132 " --> pdb=" O ASP T 128 " (cutoff:3.500A) Processing helix chain 'T' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER T 253 " --> pdb=" O PRO T 249 " (cutoff:3.500A) Processing helix chain 'T' and resid 383 through 387 Processing helix chain 'T' and resid 499 through 504 Processing helix chain 'T' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL T 550 " --> pdb=" O LYS T 547 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN U 98 " --> pdb=" O GLN U 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR U 99 " --> pdb=" O GLY U 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL U 100 " --> pdb=" O ARG U 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN U 101 " --> pdb=" O ASN U 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP U 102 " --> pdb=" O THR U 99 " (cutoff:3.500A) Processing helix chain 'U' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP U 123 " --> pdb=" O SER U 119 " (cutoff:3.500A) Processing helix chain 'U' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU U 132 " --> pdb=" O ASP U 128 " (cutoff:3.500A) Processing helix chain 'U' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER U 253 " --> pdb=" O PRO U 249 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 387 Processing helix chain 'U' and resid 499 through 504 Processing helix chain 'U' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL U 550 " --> pdb=" O LYS U 547 " (cutoff:3.500A) Processing helix chain 'V' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN V 98 " --> pdb=" O GLN V 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR V 99 " --> pdb=" O GLY V 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL V 100 " --> pdb=" O ARG V 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN V 101 " --> pdb=" O ASN V 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP V 102 " --> pdb=" O THR V 99 " (cutoff:3.500A) Processing helix chain 'V' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP V 123 " --> pdb=" O SER V 119 " (cutoff:3.500A) Processing helix chain 'V' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU V 132 " --> pdb=" O ASP V 128 " (cutoff:3.500A) Processing helix chain 'V' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER V 253 " --> pdb=" O PRO V 249 " (cutoff:3.500A) Processing helix chain 'V' and resid 383 through 387 Processing helix chain 'V' and resid 499 through 504 Processing helix chain 'V' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL V 550 " --> pdb=" O LYS V 547 " (cutoff:3.500A) Processing helix chain 'W' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN W 98 " --> pdb=" O GLN W 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR W 99 " --> pdb=" O GLY W 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL W 100 " --> pdb=" O ARG W 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN W 101 " --> pdb=" O ASN W 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP W 102 " --> pdb=" O THR W 99 " (cutoff:3.500A) Processing helix chain 'W' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP W 123 " --> pdb=" O SER W 119 " (cutoff:3.500A) Processing helix chain 'W' and resid 125 through 135 removed outlier: 3.759A pdb=" N LEU W 132 " --> pdb=" O ASP W 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER W 253 " --> pdb=" O PRO W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 383 through 387 Processing helix chain 'W' and resid 499 through 504 Processing helix chain 'W' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL W 550 " --> pdb=" O LYS W 547 " (cutoff:3.500A) Processing helix chain 'X' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN X 98 " --> pdb=" O GLN X 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR X 99 " --> pdb=" O GLY X 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL X 100 " --> pdb=" O ARG X 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN X 101 " --> pdb=" O ASN X 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP X 102 " --> pdb=" O THR X 99 " (cutoff:3.500A) Processing helix chain 'X' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP X 123 " --> pdb=" O SER X 119 " (cutoff:3.500A) Processing helix chain 'X' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU X 132 " --> pdb=" O ASP X 128 " (cutoff:3.500A) Processing helix chain 'X' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER X 253 " --> pdb=" O PRO X 249 " (cutoff:3.500A) Processing helix chain 'X' and resid 383 through 387 Processing helix chain 'X' and resid 499 through 504 Processing helix chain 'X' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL X 550 " --> pdb=" O LYS X 547 " (cutoff:3.500A) Processing helix chain 'Y' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN Y 98 " --> pdb=" O GLN Y 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR Y 99 " --> pdb=" O GLY Y 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL Y 100 " --> pdb=" O ARG Y 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN Y 101 " --> pdb=" O ASN Y 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP Y 102 " --> pdb=" O THR Y 99 " (cutoff:3.500A) Processing helix chain 'Y' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP Y 123 " --> pdb=" O SER Y 119 " (cutoff:3.500A) Processing helix chain 'Y' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU Y 132 " --> pdb=" O ASP Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER Y 253 " --> pdb=" O PRO Y 249 " (cutoff:3.500A) Processing helix chain 'Y' and resid 383 through 387 Processing helix chain 'Y' and resid 499 through 504 Processing helix chain 'Y' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL Y 550 " --> pdb=" O LYS Y 547 " (cutoff:3.500A) Processing helix chain 'Z' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN Z 98 " --> pdb=" O GLN Z 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR Z 99 " --> pdb=" O GLY Z 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL Z 100 " --> pdb=" O ARG Z 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN Z 101 " --> pdb=" O ASN Z 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP Z 102 " --> pdb=" O THR Z 99 " (cutoff:3.500A) Processing helix chain 'Z' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP Z 123 " --> pdb=" O SER Z 119 " (cutoff:3.500A) Processing helix chain 'Z' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU Z 132 " --> pdb=" O ASP Z 128 " (cutoff:3.500A) Processing helix chain 'Z' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER Z 253 " --> pdb=" O PRO Z 249 " (cutoff:3.500A) Processing helix chain 'Z' and resid 383 through 387 Processing helix chain 'Z' and resid 499 through 504 Processing helix chain 'Z' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL Z 550 " --> pdb=" O LYS Z 547 " (cutoff:3.500A) Processing helix chain '0' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN 0 98 " --> pdb=" O GLN 0 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR 0 99 " --> pdb=" O GLY 0 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL 0 100 " --> pdb=" O ARG 0 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN 0 101 " --> pdb=" O ASN 0 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP 0 102 " --> pdb=" O THR 0 99 " (cutoff:3.500A) Processing helix chain '0' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP 0 123 " --> pdb=" O SER 0 119 " (cutoff:3.500A) Processing helix chain '0' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU 0 132 " --> pdb=" O ASP 0 128 " (cutoff:3.500A) Processing helix chain '0' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 0 253 " --> pdb=" O PRO 0 249 " (cutoff:3.500A) Processing helix chain '0' and resid 383 through 387 Processing helix chain '0' and resid 499 through 504 Processing helix chain '0' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL 0 550 " --> pdb=" O LYS 0 547 " (cutoff:3.500A) Processing helix chain '1' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN 1 98 " --> pdb=" O GLN 1 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR 1 99 " --> pdb=" O GLY 1 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL 1 100 " --> pdb=" O ARG 1 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN 1 101 " --> pdb=" O ASN 1 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP 1 102 " --> pdb=" O THR 1 99 " (cutoff:3.500A) Processing helix chain '1' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP 1 123 " --> pdb=" O SER 1 119 " (cutoff:3.500A) Processing helix chain '1' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU 1 132 " --> pdb=" O ASP 1 128 " (cutoff:3.500A) Processing helix chain '1' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 1 253 " --> pdb=" O PRO 1 249 " (cutoff:3.500A) Processing helix chain '1' and resid 383 through 387 Processing helix chain '1' and resid 499 through 504 Processing helix chain '1' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL 1 550 " --> pdb=" O LYS 1 547 " (cutoff:3.500A) Processing helix chain '2' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN 2 98 " --> pdb=" O GLN 2 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR 2 99 " --> pdb=" O GLY 2 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL 2 100 " --> pdb=" O ARG 2 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN 2 101 " --> pdb=" O ASN 2 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP 2 102 " --> pdb=" O THR 2 99 " (cutoff:3.500A) Processing helix chain '2' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP 2 123 " --> pdb=" O SER 2 119 " (cutoff:3.500A) Processing helix chain '2' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU 2 132 " --> pdb=" O ASP 2 128 " (cutoff:3.500A) Processing helix chain '2' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 2 253 " --> pdb=" O PRO 2 249 " (cutoff:3.500A) Processing helix chain '2' and resid 383 through 387 Processing helix chain '2' and resid 499 through 504 Processing helix chain '2' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL 2 550 " --> pdb=" O LYS 2 547 " (cutoff:3.500A) Processing helix chain '3' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN 3 98 " --> pdb=" O GLN 3 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR 3 99 " --> pdb=" O GLY 3 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL 3 100 " --> pdb=" O ARG 3 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN 3 101 " --> pdb=" O ASN 3 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP 3 102 " --> pdb=" O THR 3 99 " (cutoff:3.500A) Processing helix chain '3' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP 3 123 " --> pdb=" O SER 3 119 " (cutoff:3.500A) Processing helix chain '3' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU 3 132 " --> pdb=" O ASP 3 128 " (cutoff:3.500A) Processing helix chain '3' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 3 253 " --> pdb=" O PRO 3 249 " (cutoff:3.500A) Processing helix chain '3' and resid 383 through 387 Processing helix chain '3' and resid 499 through 504 Processing helix chain '3' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL 3 550 " --> pdb=" O LYS 3 547 " (cutoff:3.500A) Processing helix chain '4' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN 4 98 " --> pdb=" O GLN 4 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR 4 99 " --> pdb=" O GLY 4 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL 4 100 " --> pdb=" O ARG 4 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN 4 101 " --> pdb=" O ASN 4 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP 4 102 " --> pdb=" O THR 4 99 " (cutoff:3.500A) Processing helix chain '4' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP 4 123 " --> pdb=" O SER 4 119 " (cutoff:3.500A) Processing helix chain '4' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU 4 132 " --> pdb=" O ASP 4 128 " (cutoff:3.500A) Processing helix chain '4' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 4 253 " --> pdb=" O PRO 4 249 " (cutoff:3.500A) Processing helix chain '4' and resid 383 through 387 Processing helix chain '4' and resid 499 through 504 Processing helix chain '4' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL 4 550 " --> pdb=" O LYS 4 547 " (cutoff:3.500A) Processing helix chain '5' and resid 94 through 102 removed outlier: 4.313A pdb=" N ASN 5 98 " --> pdb=" O GLN 5 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR 5 99 " --> pdb=" O GLY 5 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL 5 100 " --> pdb=" O ARG 5 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN 5 101 " --> pdb=" O ASN 5 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP 5 102 " --> pdb=" O THR 5 99 " (cutoff:3.500A) Processing helix chain '5' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP 5 123 " --> pdb=" O SER 5 119 " (cutoff:3.500A) Processing helix chain '5' and resid 125 through 135 removed outlier: 3.759A pdb=" N LEU 5 132 " --> pdb=" O ASP 5 128 " (cutoff:3.500A) Processing helix chain '5' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 5 253 " --> pdb=" O PRO 5 249 " (cutoff:3.500A) Processing helix chain '5' and resid 383 through 387 Processing helix chain '5' and resid 499 through 504 Processing helix chain '5' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL 5 550 " --> pdb=" O LYS 5 547 " (cutoff:3.500A) Processing helix chain 'a' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN a 98 " --> pdb=" O GLN a 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR a 99 " --> pdb=" O GLY a 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL a 100 " --> pdb=" O ARG a 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN a 101 " --> pdb=" O ASN a 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP a 102 " --> pdb=" O THR a 99 " (cutoff:3.500A) Processing helix chain 'a' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP a 123 " --> pdb=" O SER a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 125 through 135 removed outlier: 3.759A pdb=" N LEU a 132 " --> pdb=" O ASP a 128 " (cutoff:3.500A) Processing helix chain 'a' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER a 253 " --> pdb=" O PRO a 249 " (cutoff:3.500A) Processing helix chain 'a' and resid 383 through 387 Processing helix chain 'a' and resid 499 through 504 Processing helix chain 'a' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL a 550 " --> pdb=" O LYS a 547 " (cutoff:3.500A) Processing helix chain 'b' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN b 98 " --> pdb=" O GLN b 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR b 99 " --> pdb=" O GLY b 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL b 100 " --> pdb=" O ARG b 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN b 101 " --> pdb=" O ASN b 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP b 102 " --> pdb=" O THR b 99 " (cutoff:3.500A) Processing helix chain 'b' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP b 123 " --> pdb=" O SER b 119 " (cutoff:3.500A) Processing helix chain 'b' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU b 132 " --> pdb=" O ASP b 128 " (cutoff:3.500A) Processing helix chain 'b' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER b 253 " --> pdb=" O PRO b 249 " (cutoff:3.500A) Processing helix chain 'b' and resid 383 through 387 Processing helix chain 'b' and resid 499 through 504 Processing helix chain 'b' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL b 550 " --> pdb=" O LYS b 547 " (cutoff:3.500A) Processing helix chain 'c' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN c 98 " --> pdb=" O GLN c 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR c 99 " --> pdb=" O GLY c 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL c 100 " --> pdb=" O ARG c 97 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASN c 101 " --> pdb=" O ASN c 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP c 102 " --> pdb=" O THR c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP c 123 " --> pdb=" O SER c 119 " (cutoff:3.500A) Processing helix chain 'c' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU c 132 " --> pdb=" O ASP c 128 " (cutoff:3.500A) Processing helix chain 'c' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER c 253 " --> pdb=" O PRO c 249 " (cutoff:3.500A) Processing helix chain 'c' and resid 383 through 387 Processing helix chain 'c' and resid 499 through 504 Processing helix chain 'c' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL c 550 " --> pdb=" O LYS c 547 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN d 98 " --> pdb=" O GLN d 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR d 99 " --> pdb=" O GLY d 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL d 100 " --> pdb=" O ARG d 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN d 101 " --> pdb=" O ASN d 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP d 102 " --> pdb=" O THR d 99 " (cutoff:3.500A) Processing helix chain 'd' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP d 123 " --> pdb=" O SER d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU d 132 " --> pdb=" O ASP d 128 " (cutoff:3.500A) Processing helix chain 'd' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER d 253 " --> pdb=" O PRO d 249 " (cutoff:3.500A) Processing helix chain 'd' and resid 383 through 387 Processing helix chain 'd' and resid 499 through 504 Processing helix chain 'd' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL d 550 " --> pdb=" O LYS d 547 " (cutoff:3.500A) Processing helix chain 'e' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN e 98 " --> pdb=" O GLN e 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR e 99 " --> pdb=" O GLY e 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL e 100 " --> pdb=" O ARG e 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN e 101 " --> pdb=" O ASN e 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP e 102 " --> pdb=" O THR e 99 " (cutoff:3.500A) Processing helix chain 'e' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP e 123 " --> pdb=" O SER e 119 " (cutoff:3.500A) Processing helix chain 'e' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU e 132 " --> pdb=" O ASP e 128 " (cutoff:3.500A) Processing helix chain 'e' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER e 253 " --> pdb=" O PRO e 249 " (cutoff:3.500A) Processing helix chain 'e' and resid 383 through 387 Processing helix chain 'e' and resid 499 through 504 Processing helix chain 'e' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL e 550 " --> pdb=" O LYS e 547 " (cutoff:3.500A) Processing helix chain 'f' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN f 98 " --> pdb=" O GLN f 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR f 99 " --> pdb=" O GLY f 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL f 100 " --> pdb=" O ARG f 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN f 101 " --> pdb=" O ASN f 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP f 102 " --> pdb=" O THR f 99 " (cutoff:3.500A) Processing helix chain 'f' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP f 123 " --> pdb=" O SER f 119 " (cutoff:3.500A) Processing helix chain 'f' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU f 132 " --> pdb=" O ASP f 128 " (cutoff:3.500A) Processing helix chain 'f' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER f 253 " --> pdb=" O PRO f 249 " (cutoff:3.500A) Processing helix chain 'f' and resid 383 through 387 Processing helix chain 'f' and resid 499 through 504 Processing helix chain 'f' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL f 550 " --> pdb=" O LYS f 547 " (cutoff:3.500A) Processing helix chain 'g' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN g 98 " --> pdb=" O GLN g 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR g 99 " --> pdb=" O GLY g 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL g 100 " --> pdb=" O ARG g 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN g 101 " --> pdb=" O ASN g 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP g 102 " --> pdb=" O THR g 99 " (cutoff:3.500A) Processing helix chain 'g' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP g 123 " --> pdb=" O SER g 119 " (cutoff:3.500A) Processing helix chain 'g' and resid 125 through 135 removed outlier: 3.759A pdb=" N LEU g 132 " --> pdb=" O ASP g 128 " (cutoff:3.500A) Processing helix chain 'g' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER g 253 " --> pdb=" O PRO g 249 " (cutoff:3.500A) Processing helix chain 'g' and resid 383 through 387 Processing helix chain 'g' and resid 499 through 504 Processing helix chain 'g' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL g 550 " --> pdb=" O LYS g 547 " (cutoff:3.500A) Processing helix chain 'h' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN h 98 " --> pdb=" O GLN h 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR h 99 " --> pdb=" O GLY h 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL h 100 " --> pdb=" O ARG h 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN h 101 " --> pdb=" O ASN h 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP h 102 " --> pdb=" O THR h 99 " (cutoff:3.500A) Processing helix chain 'h' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP h 123 " --> pdb=" O SER h 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU h 132 " --> pdb=" O ASP h 128 " (cutoff:3.500A) Processing helix chain 'h' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER h 253 " --> pdb=" O PRO h 249 " (cutoff:3.500A) Processing helix chain 'h' and resid 383 through 387 Processing helix chain 'h' and resid 499 through 504 Processing helix chain 'h' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL h 550 " --> pdb=" O LYS h 547 " (cutoff:3.500A) Processing helix chain 'i' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN i 98 " --> pdb=" O GLN i 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR i 99 " --> pdb=" O GLY i 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL i 100 " --> pdb=" O ARG i 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN i 101 " --> pdb=" O ASN i 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP i 102 " --> pdb=" O THR i 99 " (cutoff:3.500A) Processing helix chain 'i' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP i 123 " --> pdb=" O SER i 119 " (cutoff:3.500A) Processing helix chain 'i' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU i 132 " --> pdb=" O ASP i 128 " (cutoff:3.500A) Processing helix chain 'i' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER i 253 " --> pdb=" O PRO i 249 " (cutoff:3.500A) Processing helix chain 'i' and resid 383 through 387 Processing helix chain 'i' and resid 499 through 504 Processing helix chain 'i' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL i 550 " --> pdb=" O LYS i 547 " (cutoff:3.500A) Processing helix chain 'j' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN j 98 " --> pdb=" O GLN j 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR j 99 " --> pdb=" O GLY j 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL j 100 " --> pdb=" O ARG j 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN j 101 " --> pdb=" O ASN j 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP j 102 " --> pdb=" O THR j 99 " (cutoff:3.500A) Processing helix chain 'j' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP j 123 " --> pdb=" O SER j 119 " (cutoff:3.500A) Processing helix chain 'j' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU j 132 " --> pdb=" O ASP j 128 " (cutoff:3.500A) Processing helix chain 'j' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER j 253 " --> pdb=" O PRO j 249 " (cutoff:3.500A) Processing helix chain 'j' and resid 383 through 387 Processing helix chain 'j' and resid 499 through 504 Processing helix chain 'j' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL j 550 " --> pdb=" O LYS j 547 " (cutoff:3.500A) Processing helix chain 'k' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN k 98 " --> pdb=" O GLN k 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR k 99 " --> pdb=" O GLY k 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL k 100 " --> pdb=" O ARG k 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN k 101 " --> pdb=" O ASN k 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP k 102 " --> pdb=" O THR k 99 " (cutoff:3.500A) Processing helix chain 'k' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP k 123 " --> pdb=" O SER k 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU k 132 " --> pdb=" O ASP k 128 " (cutoff:3.500A) Processing helix chain 'k' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER k 253 " --> pdb=" O PRO k 249 " (cutoff:3.500A) Processing helix chain 'k' and resid 383 through 387 Processing helix chain 'k' and resid 499 through 504 Processing helix chain 'k' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL k 550 " --> pdb=" O LYS k 547 " (cutoff:3.500A) Processing helix chain 'l' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN l 98 " --> pdb=" O GLN l 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR l 99 " --> pdb=" O GLY l 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL l 100 " --> pdb=" O ARG l 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN l 101 " --> pdb=" O ASN l 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP l 102 " --> pdb=" O THR l 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP l 123 " --> pdb=" O SER l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU l 132 " --> pdb=" O ASP l 128 " (cutoff:3.500A) Processing helix chain 'l' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER l 253 " --> pdb=" O PRO l 249 " (cutoff:3.500A) Processing helix chain 'l' and resid 383 through 387 Processing helix chain 'l' and resid 499 through 504 Processing helix chain 'l' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL l 550 " --> pdb=" O LYS l 547 " (cutoff:3.500A) Processing helix chain 'm' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN m 98 " --> pdb=" O GLN m 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR m 99 " --> pdb=" O GLY m 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL m 100 " --> pdb=" O ARG m 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN m 101 " --> pdb=" O ASN m 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP m 102 " --> pdb=" O THR m 99 " (cutoff:3.500A) Processing helix chain 'm' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP m 123 " --> pdb=" O SER m 119 " (cutoff:3.500A) Processing helix chain 'm' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU m 132 " --> pdb=" O ASP m 128 " (cutoff:3.500A) Processing helix chain 'm' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER m 253 " --> pdb=" O PRO m 249 " (cutoff:3.500A) Processing helix chain 'm' and resid 383 through 387 Processing helix chain 'm' and resid 499 through 504 Processing helix chain 'm' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL m 550 " --> pdb=" O LYS m 547 " (cutoff:3.500A) Processing helix chain 'n' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN n 98 " --> pdb=" O GLN n 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR n 99 " --> pdb=" O GLY n 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL n 100 " --> pdb=" O ARG n 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN n 101 " --> pdb=" O ASN n 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP n 102 " --> pdb=" O THR n 99 " (cutoff:3.500A) Processing helix chain 'n' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP n 123 " --> pdb=" O SER n 119 " (cutoff:3.500A) Processing helix chain 'n' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU n 132 " --> pdb=" O ASP n 128 " (cutoff:3.500A) Processing helix chain 'n' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER n 253 " --> pdb=" O PRO n 249 " (cutoff:3.500A) Processing helix chain 'n' and resid 383 through 387 Processing helix chain 'n' and resid 499 through 504 Processing helix chain 'n' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL n 550 " --> pdb=" O LYS n 547 " (cutoff:3.500A) Processing helix chain 'o' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN o 98 " --> pdb=" O GLN o 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR o 99 " --> pdb=" O GLY o 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL o 100 " --> pdb=" O ARG o 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN o 101 " --> pdb=" O ASN o 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP o 102 " --> pdb=" O THR o 99 " (cutoff:3.500A) Processing helix chain 'o' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP o 123 " --> pdb=" O SER o 119 " (cutoff:3.500A) Processing helix chain 'o' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU o 132 " --> pdb=" O ASP o 128 " (cutoff:3.500A) Processing helix chain 'o' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER o 253 " --> pdb=" O PRO o 249 " (cutoff:3.500A) Processing helix chain 'o' and resid 383 through 387 Processing helix chain 'o' and resid 499 through 504 Processing helix chain 'o' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL o 550 " --> pdb=" O LYS o 547 " (cutoff:3.500A) Processing helix chain 'p' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN p 98 " --> pdb=" O GLN p 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR p 99 " --> pdb=" O GLY p 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL p 100 " --> pdb=" O ARG p 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN p 101 " --> pdb=" O ASN p 98 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP p 102 " --> pdb=" O THR p 99 " (cutoff:3.500A) Processing helix chain 'p' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP p 123 " --> pdb=" O SER p 119 " (cutoff:3.500A) Processing helix chain 'p' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU p 132 " --> pdb=" O ASP p 128 " (cutoff:3.500A) Processing helix chain 'p' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER p 253 " --> pdb=" O PRO p 249 " (cutoff:3.500A) Processing helix chain 'p' and resid 383 through 387 Processing helix chain 'p' and resid 499 through 504 Processing helix chain 'p' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL p 550 " --> pdb=" O LYS p 547 " (cutoff:3.500A) Processing helix chain 'q' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN q 98 " --> pdb=" O GLN q 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR q 99 " --> pdb=" O GLY q 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL q 100 " --> pdb=" O ARG q 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN q 101 " --> pdb=" O ASN q 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP q 102 " --> pdb=" O THR q 99 " (cutoff:3.500A) Processing helix chain 'q' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP q 123 " --> pdb=" O SER q 119 " (cutoff:3.500A) Processing helix chain 'q' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU q 132 " --> pdb=" O ASP q 128 " (cutoff:3.500A) Processing helix chain 'q' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER q 253 " --> pdb=" O PRO q 249 " (cutoff:3.500A) Processing helix chain 'q' and resid 383 through 387 Processing helix chain 'q' and resid 499 through 504 Processing helix chain 'q' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL q 550 " --> pdb=" O LYS q 547 " (cutoff:3.500A) Processing helix chain 'r' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN r 98 " --> pdb=" O GLN r 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR r 99 " --> pdb=" O GLY r 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL r 100 " --> pdb=" O ARG r 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN r 101 " --> pdb=" O ASN r 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP r 102 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing helix chain 'r' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP r 123 " --> pdb=" O SER r 119 " (cutoff:3.500A) Processing helix chain 'r' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU r 132 " --> pdb=" O ASP r 128 " (cutoff:3.500A) Processing helix chain 'r' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER r 253 " --> pdb=" O PRO r 249 " (cutoff:3.500A) Processing helix chain 'r' and resid 383 through 387 Processing helix chain 'r' and resid 499 through 504 Processing helix chain 'r' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL r 550 " --> pdb=" O LYS r 547 " (cutoff:3.500A) Processing helix chain 's' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN s 98 " --> pdb=" O GLN s 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR s 99 " --> pdb=" O GLY s 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL s 100 " --> pdb=" O ARG s 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN s 101 " --> pdb=" O ASN s 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP s 102 " --> pdb=" O THR s 99 " (cutoff:3.500A) Processing helix chain 's' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP s 123 " --> pdb=" O SER s 119 " (cutoff:3.500A) Processing helix chain 's' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU s 132 " --> pdb=" O ASP s 128 " (cutoff:3.500A) Processing helix chain 's' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER s 253 " --> pdb=" O PRO s 249 " (cutoff:3.500A) Processing helix chain 's' and resid 383 through 387 Processing helix chain 's' and resid 499 through 504 Processing helix chain 's' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL s 550 " --> pdb=" O LYS s 547 " (cutoff:3.500A) Processing helix chain 't' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN t 98 " --> pdb=" O GLN t 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR t 99 " --> pdb=" O GLY t 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL t 100 " --> pdb=" O ARG t 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN t 101 " --> pdb=" O ASN t 98 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP t 102 " --> pdb=" O THR t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP t 123 " --> pdb=" O SER t 119 " (cutoff:3.500A) Processing helix chain 't' and resid 125 through 135 removed outlier: 3.759A pdb=" N LEU t 132 " --> pdb=" O ASP t 128 " (cutoff:3.500A) Processing helix chain 't' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER t 253 " --> pdb=" O PRO t 249 " (cutoff:3.500A) Processing helix chain 't' and resid 383 through 387 Processing helix chain 't' and resid 499 through 504 Processing helix chain 't' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL t 550 " --> pdb=" O LYS t 547 " (cutoff:3.500A) Processing helix chain 'u' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN u 98 " --> pdb=" O GLN u 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR u 99 " --> pdb=" O GLY u 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL u 100 " --> pdb=" O ARG u 97 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASN u 101 " --> pdb=" O ASN u 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP u 102 " --> pdb=" O THR u 99 " (cutoff:3.500A) Processing helix chain 'u' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP u 123 " --> pdb=" O SER u 119 " (cutoff:3.500A) Processing helix chain 'u' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU u 132 " --> pdb=" O ASP u 128 " (cutoff:3.500A) Processing helix chain 'u' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER u 253 " --> pdb=" O PRO u 249 " (cutoff:3.500A) Processing helix chain 'u' and resid 383 through 387 Processing helix chain 'u' and resid 499 through 504 Processing helix chain 'u' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL u 550 " --> pdb=" O LYS u 547 " (cutoff:3.500A) Processing helix chain 'v' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN v 98 " --> pdb=" O GLN v 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR v 99 " --> pdb=" O GLY v 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL v 100 " --> pdb=" O ARG v 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN v 101 " --> pdb=" O ASN v 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP v 102 " --> pdb=" O THR v 99 " (cutoff:3.500A) Processing helix chain 'v' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP v 123 " --> pdb=" O SER v 119 " (cutoff:3.500A) Processing helix chain 'v' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU v 132 " --> pdb=" O ASP v 128 " (cutoff:3.500A) Processing helix chain 'v' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER v 253 " --> pdb=" O PRO v 249 " (cutoff:3.500A) Processing helix chain 'v' and resid 383 through 387 Processing helix chain 'v' and resid 499 through 504 Processing helix chain 'v' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL v 550 " --> pdb=" O LYS v 547 " (cutoff:3.500A) Processing helix chain 'w' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN w 98 " --> pdb=" O GLN w 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR w 99 " --> pdb=" O GLY w 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL w 100 " --> pdb=" O ARG w 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN w 101 " --> pdb=" O ASN w 98 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP w 102 " --> pdb=" O THR w 99 " (cutoff:3.500A) Processing helix chain 'w' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP w 123 " --> pdb=" O SER w 119 " (cutoff:3.500A) Processing helix chain 'w' and resid 125 through 135 removed outlier: 3.759A pdb=" N LEU w 132 " --> pdb=" O ASP w 128 " (cutoff:3.500A) Processing helix chain 'w' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER w 253 " --> pdb=" O PRO w 249 " (cutoff:3.500A) Processing helix chain 'w' and resid 383 through 387 Processing helix chain 'w' and resid 499 through 504 Processing helix chain 'w' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL w 550 " --> pdb=" O LYS w 547 " (cutoff:3.500A) Processing helix chain 'x' and resid 94 through 102 removed outlier: 4.315A pdb=" N ASN x 98 " --> pdb=" O GLN x 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR x 99 " --> pdb=" O GLY x 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL x 100 " --> pdb=" O ARG x 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN x 101 " --> pdb=" O ASN x 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP x 102 " --> pdb=" O THR x 99 " (cutoff:3.500A) Processing helix chain 'x' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP x 123 " --> pdb=" O SER x 119 " (cutoff:3.500A) Processing helix chain 'x' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU x 132 " --> pdb=" O ASP x 128 " (cutoff:3.500A) Processing helix chain 'x' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER x 253 " --> pdb=" O PRO x 249 " (cutoff:3.500A) Processing helix chain 'x' and resid 383 through 387 Processing helix chain 'x' and resid 499 through 504 Processing helix chain 'x' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL x 550 " --> pdb=" O LYS x 547 " (cutoff:3.500A) Processing helix chain 'y' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN y 98 " --> pdb=" O GLN y 95 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR y 99 " --> pdb=" O GLY y 96 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL y 100 " --> pdb=" O ARG y 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN y 101 " --> pdb=" O ASN y 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP y 102 " --> pdb=" O THR y 99 " (cutoff:3.500A) Processing helix chain 'y' and resid 119 through 124 removed outlier: 4.524A pdb=" N TRP y 123 " --> pdb=" O SER y 119 " (cutoff:3.500A) Processing helix chain 'y' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU y 132 " --> pdb=" O ASP y 128 " (cutoff:3.500A) Processing helix chain 'y' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER y 253 " --> pdb=" O PRO y 249 " (cutoff:3.500A) Processing helix chain 'y' and resid 383 through 387 Processing helix chain 'y' and resid 499 through 504 Processing helix chain 'y' and resid 545 through 550 removed outlier: 3.577A pdb=" N VAL y 550 " --> pdb=" O LYS y 547 " (cutoff:3.500A) Processing helix chain 'z' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN z 98 " --> pdb=" O GLN z 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR z 99 " --> pdb=" O GLY z 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL z 100 " --> pdb=" O ARG z 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN z 101 " --> pdb=" O ASN z 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP z 102 " --> pdb=" O THR z 99 " (cutoff:3.500A) Processing helix chain 'z' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP z 123 " --> pdb=" O SER z 119 " (cutoff:3.500A) Processing helix chain 'z' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU z 132 " --> pdb=" O ASP z 128 " (cutoff:3.500A) Processing helix chain 'z' and resid 249 through 254 removed outlier: 3.770A pdb=" N SER z 253 " --> pdb=" O PRO z 249 " (cutoff:3.500A) Processing helix chain 'z' and resid 383 through 387 Processing helix chain 'z' and resid 499 through 504 Processing helix chain 'z' and resid 545 through 550 removed outlier: 3.579A pdb=" N VAL z 550 " --> pdb=" O LYS z 547 " (cutoff:3.500A) Processing helix chain '6' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN 6 98 " --> pdb=" O GLN 6 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR 6 99 " --> pdb=" O GLY 6 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL 6 100 " --> pdb=" O ARG 6 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN 6 101 " --> pdb=" O ASN 6 98 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP 6 102 " --> pdb=" O THR 6 99 " (cutoff:3.500A) Processing helix chain '6' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP 6 123 " --> pdb=" O SER 6 119 " (cutoff:3.500A) Processing helix chain '6' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU 6 132 " --> pdb=" O ASP 6 128 " (cutoff:3.500A) Processing helix chain '6' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 6 253 " --> pdb=" O PRO 6 249 " (cutoff:3.500A) Processing helix chain '6' and resid 383 through 387 Processing helix chain '6' and resid 499 through 504 Processing helix chain '6' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL 6 550 " --> pdb=" O LYS 6 547 " (cutoff:3.500A) Processing helix chain '7' and resid 94 through 102 removed outlier: 4.314A pdb=" N ASN 7 98 " --> pdb=" O GLN 7 95 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR 7 99 " --> pdb=" O GLY 7 96 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL 7 100 " --> pdb=" O ARG 7 97 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN 7 101 " --> pdb=" O ASN 7 98 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP 7 102 " --> pdb=" O THR 7 99 " (cutoff:3.500A) Processing helix chain '7' and resid 119 through 124 removed outlier: 4.525A pdb=" N TRP 7 123 " --> pdb=" O SER 7 119 " (cutoff:3.500A) Processing helix chain '7' and resid 125 through 135 removed outlier: 3.760A pdb=" N LEU 7 132 " --> pdb=" O ASP 7 128 " (cutoff:3.500A) Processing helix chain '7' and resid 249 through 254 removed outlier: 3.769A pdb=" N SER 7 253 " --> pdb=" O PRO 7 249 " (cutoff:3.500A) Processing helix chain '7' and resid 383 through 387 Processing helix chain '7' and resid 499 through 504 Processing helix chain '7' and resid 545 through 550 removed outlier: 3.578A pdb=" N VAL 7 550 " --> pdb=" O LYS 7 547 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 46 through 50 Processing sheet with id=AA2, first strand: chain 'A' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP A 515 " --> pdb=" O ILE A 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE A 148 " --> pdb=" O TRP A 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR A 517 " --> pdb=" O GLN A 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN A 146 " --> pdb=" O THR A 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG A 519 " --> pdb=" O LEU A 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU A 144 " --> pdb=" O ARG A 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR A 521 " --> pdb=" O GLU A 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS A 138 " --> pdb=" O LYS A 525 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 265 through 266 Processing sheet with id=AA4, first strand: chain 'A' and resid 270 through 271 Processing sheet with id=AA5, first strand: chain 'A' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS A 138 " --> pdb=" O LYS A 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR A 521 " --> pdb=" O GLU A 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU A 144 " --> pdb=" O ARG A 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG A 519 " --> pdb=" O LEU A 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN A 146 " --> pdb=" O THR A 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR A 517 " --> pdb=" O GLN A 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE A 148 " --> pdb=" O TRP A 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP A 515 " --> pdb=" O ILE A 148 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 206 through 208 Processing sheet with id=AA7, first strand: chain 'A' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR A 110 " --> pdb=" O TYR A 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR A 214 " --> pdb=" O THR A 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP A 112 " --> pdb=" O PHE A 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR A 210 " --> pdb=" O LEU A 114 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU A 490 " --> pdb=" O PRO A 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN A 485 " --> pdb=" O ASP A 182 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 222 through 223 Processing sheet with id=AB1, first strand: chain 'A' and resid 280 through 282 Processing sheet with id=AB2, first strand: chain 'A' and resid 295 through 296 Processing sheet with id=AB3, first strand: chain 'A' and resid 314 through 316 Processing sheet with id=AB4, first strand: chain 'A' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS A 333 " --> pdb=" O ALA A 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG A 342 " --> pdb=" O ASN A 353 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 378 through 380 Processing sheet with id=AB7, first strand: chain 'A' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG G 342 " --> pdb=" O ASN G 353 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 458 through 459 Processing sheet with id=AB9, first strand: chain 'B' and resid 46 through 50 Processing sheet with id=AC1, first strand: chain 'B' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP B 515 " --> pdb=" O ILE B 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE B 148 " --> pdb=" O TRP B 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR B 517 " --> pdb=" O GLN B 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN B 146 " --> pdb=" O THR B 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG B 519 " --> pdb=" O LEU B 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU B 144 " --> pdb=" O ARG B 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR B 521 " --> pdb=" O GLU B 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS B 138 " --> pdb=" O LYS B 525 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 265 through 266 Processing sheet with id=AC3, first strand: chain 'B' and resid 270 through 271 Processing sheet with id=AC4, first strand: chain 'B' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS B 138 " --> pdb=" O LYS B 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR B 521 " --> pdb=" O GLU B 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU B 144 " --> pdb=" O ARG B 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG B 519 " --> pdb=" O LEU B 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN B 146 " --> pdb=" O THR B 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR B 517 " --> pdb=" O GLN B 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE B 148 " --> pdb=" O TRP B 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP B 515 " --> pdb=" O ILE B 148 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 206 through 208 Processing sheet with id=AC6, first strand: chain 'B' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR B 110 " --> pdb=" O TYR B 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR B 214 " --> pdb=" O THR B 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP B 112 " --> pdb=" O PHE B 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR B 210 " --> pdb=" O LEU B 114 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU B 490 " --> pdb=" O PRO B 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN B 485 " --> pdb=" O ASP B 182 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 222 through 223 Processing sheet with id=AC9, first strand: chain 'B' and resid 280 through 282 Processing sheet with id=AD1, first strand: chain 'B' and resid 295 through 296 Processing sheet with id=AD2, first strand: chain 'B' and resid 314 through 316 Processing sheet with id=AD3, first strand: chain 'B' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS B 333 " --> pdb=" O ALA B 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 351 through 353 removed outlier: 4.522A pdb=" N ARG B 342 " --> pdb=" O ASN B 353 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 378 through 380 Processing sheet with id=AD6, first strand: chain 'B' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG J 342 " --> pdb=" O ASN J 353 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 458 through 459 Processing sheet with id=AD8, first strand: chain 'C' and resid 46 through 50 Processing sheet with id=AD9, first strand: chain 'C' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP C 515 " --> pdb=" O ILE C 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE C 148 " --> pdb=" O TRP C 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR C 517 " --> pdb=" O GLN C 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN C 146 " --> pdb=" O THR C 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG C 519 " --> pdb=" O LEU C 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU C 144 " --> pdb=" O ARG C 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR C 521 " --> pdb=" O GLU C 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS C 138 " --> pdb=" O LYS C 525 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 265 through 266 Processing sheet with id=AE2, first strand: chain 'C' and resid 270 through 271 Processing sheet with id=AE3, first strand: chain 'C' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS C 138 " --> pdb=" O LYS C 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR C 521 " --> pdb=" O GLU C 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU C 144 " --> pdb=" O ARG C 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG C 519 " --> pdb=" O LEU C 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN C 146 " --> pdb=" O THR C 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR C 517 " --> pdb=" O GLN C 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE C 148 " --> pdb=" O TRP C 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP C 515 " --> pdb=" O ILE C 148 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 206 through 208 Processing sheet with id=AE5, first strand: chain 'C' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR C 110 " --> pdb=" O TYR C 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR C 214 " --> pdb=" O THR C 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP C 112 " --> pdb=" O PHE C 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR C 210 " --> pdb=" O LEU C 114 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU C 490 " --> pdb=" O PRO C 111 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLN C 485 " --> pdb=" O ASP C 182 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 222 through 223 Processing sheet with id=AE8, first strand: chain 'C' and resid 280 through 282 Processing sheet with id=AE9, first strand: chain 'C' and resid 295 through 296 Processing sheet with id=AF1, first strand: chain 'C' and resid 314 through 316 Processing sheet with id=AF2, first strand: chain 'C' and resid 333 through 334 removed outlier: 6.588A pdb=" N HIS C 333 " --> pdb=" O ALA C 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF2 Processing sheet with id=AF3, first strand: chain 'C' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG C 342 " --> pdb=" O ASN C 353 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 378 through 380 Processing sheet with id=AF5, first strand: chain 'C' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG 1 342 " --> pdb=" O ASN 1 353 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 458 through 459 Processing sheet with id=AF7, first strand: chain 'D' and resid 46 through 50 Processing sheet with id=AF8, first strand: chain 'D' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP D 515 " --> pdb=" O ILE D 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE D 148 " --> pdb=" O TRP D 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR D 517 " --> pdb=" O GLN D 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN D 146 " --> pdb=" O THR D 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG D 519 " --> pdb=" O LEU D 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU D 144 " --> pdb=" O ARG D 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR D 521 " --> pdb=" O GLU D 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS D 138 " --> pdb=" O LYS D 525 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'D' and resid 265 through 266 Processing sheet with id=AG1, first strand: chain 'D' and resid 270 through 271 Processing sheet with id=AG2, first strand: chain 'D' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS D 138 " --> pdb=" O LYS D 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR D 521 " --> pdb=" O GLU D 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU D 144 " --> pdb=" O ARG D 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG D 519 " --> pdb=" O LEU D 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN D 146 " --> pdb=" O THR D 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR D 517 " --> pdb=" O GLN D 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE D 148 " --> pdb=" O TRP D 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP D 515 " --> pdb=" O ILE D 148 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 206 through 208 Processing sheet with id=AG4, first strand: chain 'D' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR D 110 " --> pdb=" O TYR D 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR D 214 " --> pdb=" O THR D 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP D 112 " --> pdb=" O PHE D 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR D 210 " --> pdb=" O LEU D 114 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'D' and resid 76 through 79 removed outlier: 5.901A pdb=" N LEU D 490 " --> pdb=" O PRO D 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN D 485 " --> pdb=" O ASP D 182 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'D' and resid 222 through 223 Processing sheet with id=AG7, first strand: chain 'D' and resid 280 through 282 Processing sheet with id=AG8, first strand: chain 'D' and resid 295 through 296 Processing sheet with id=AG9, first strand: chain 'D' and resid 314 through 316 Processing sheet with id=AH1, first strand: chain 'D' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS D 333 " --> pdb=" O ALA D 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH1 Processing sheet with id=AH2, first strand: chain 'D' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG D 342 " --> pdb=" O ASN D 353 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'D' and resid 378 through 380 Processing sheet with id=AH4, first strand: chain 'D' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG N 342 " --> pdb=" O ASN N 353 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'D' and resid 458 through 459 Processing sheet with id=AH6, first strand: chain 'E' and resid 46 through 50 Processing sheet with id=AH7, first strand: chain 'E' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP E 515 " --> pdb=" O ILE E 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE E 148 " --> pdb=" O TRP E 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR E 517 " --> pdb=" O GLN E 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN E 146 " --> pdb=" O THR E 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG E 519 " --> pdb=" O LEU E 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU E 144 " --> pdb=" O ARG E 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR E 521 " --> pdb=" O GLU E 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS E 138 " --> pdb=" O LYS E 525 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'E' and resid 265 through 266 Processing sheet with id=AH9, first strand: chain 'E' and resid 270 through 271 Processing sheet with id=AI1, first strand: chain 'E' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS E 138 " --> pdb=" O LYS E 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR E 521 " --> pdb=" O GLU E 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU E 144 " --> pdb=" O ARG E 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG E 519 " --> pdb=" O LEU E 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN E 146 " --> pdb=" O THR E 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR E 517 " --> pdb=" O GLN E 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE E 148 " --> pdb=" O TRP E 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP E 515 " --> pdb=" O ILE E 148 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'E' and resid 206 through 208 Processing sheet with id=AI3, first strand: chain 'E' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR E 110 " --> pdb=" O TYR E 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR E 214 " --> pdb=" O THR E 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP E 112 " --> pdb=" O PHE E 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR E 210 " --> pdb=" O LEU E 114 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'E' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU E 490 " --> pdb=" O PRO E 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN E 485 " --> pdb=" O ASP E 182 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'E' and resid 222 through 223 Processing sheet with id=AI6, first strand: chain 'E' and resid 280 through 282 Processing sheet with id=AI7, first strand: chain 'E' and resid 295 through 296 Processing sheet with id=AI8, first strand: chain 'E' and resid 314 through 316 Processing sheet with id=AI9, first strand: chain 'E' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS E 333 " --> pdb=" O ALA E 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI9 Processing sheet with id=AJ1, first strand: chain 'E' and resid 351 through 353 removed outlier: 4.520A pdb=" N ARG E 342 " --> pdb=" O ASN E 353 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'E' and resid 378 through 380 Processing sheet with id=AJ3, first strand: chain 'E' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG Q 342 " --> pdb=" O ASN Q 353 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'E' and resid 458 through 459 Processing sheet with id=AJ5, first strand: chain 'F' and resid 46 through 50 Processing sheet with id=AJ6, first strand: chain 'F' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP F 515 " --> pdb=" O ILE F 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE F 148 " --> pdb=" O TRP F 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR F 517 " --> pdb=" O GLN F 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN F 146 " --> pdb=" O THR F 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG F 519 " --> pdb=" O LEU F 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU F 144 " --> pdb=" O ARG F 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR F 521 " --> pdb=" O GLU F 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS F 138 " --> pdb=" O LYS F 525 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'F' and resid 265 through 266 Processing sheet with id=AJ8, first strand: chain 'F' and resid 270 through 271 Processing sheet with id=AJ9, first strand: chain 'F' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS F 138 " --> pdb=" O LYS F 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR F 521 " --> pdb=" O GLU F 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU F 144 " --> pdb=" O ARG F 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG F 519 " --> pdb=" O LEU F 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN F 146 " --> pdb=" O THR F 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR F 517 " --> pdb=" O GLN F 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE F 148 " --> pdb=" O TRP F 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP F 515 " --> pdb=" O ILE F 148 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'F' and resid 206 through 208 Processing sheet with id=AK2, first strand: chain 'F' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR F 110 " --> pdb=" O TYR F 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR F 214 " --> pdb=" O THR F 110 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N TRP F 112 " --> pdb=" O PHE F 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR F 210 " --> pdb=" O LEU F 114 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'F' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU F 490 " --> pdb=" O PRO F 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN F 485 " --> pdb=" O ASP F 182 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'F' and resid 222 through 223 Processing sheet with id=AK5, first strand: chain 'F' and resid 280 through 282 Processing sheet with id=AK6, first strand: chain 'F' and resid 295 through 296 Processing sheet with id=AK7, first strand: chain 'F' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS F 333 " --> pdb=" O ALA F 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK7 Processing sheet with id=AK8, first strand: chain 'F' and resid 351 through 353 removed outlier: 4.522A pdb=" N ARG F 342 " --> pdb=" O ASN F 353 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'F' and resid 378 through 380 Processing sheet with id=AL1, first strand: chain 'F' and resid 458 through 459 Processing sheet with id=AL2, first strand: chain 'G' and resid 46 through 50 Processing sheet with id=AL3, first strand: chain 'G' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP G 515 " --> pdb=" O ILE G 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE G 148 " --> pdb=" O TRP G 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR G 517 " --> pdb=" O GLN G 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN G 146 " --> pdb=" O THR G 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG G 519 " --> pdb=" O LEU G 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU G 144 " --> pdb=" O ARG G 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR G 521 " --> pdb=" O GLU G 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS G 138 " --> pdb=" O LYS G 525 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'G' and resid 265 through 266 Processing sheet with id=AL5, first strand: chain 'G' and resid 270 through 271 Processing sheet with id=AL6, first strand: chain 'G' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS G 138 " --> pdb=" O LYS G 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR G 521 " --> pdb=" O GLU G 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU G 144 " --> pdb=" O ARG G 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG G 519 " --> pdb=" O LEU G 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN G 146 " --> pdb=" O THR G 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR G 517 " --> pdb=" O GLN G 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE G 148 " --> pdb=" O TRP G 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP G 515 " --> pdb=" O ILE G 148 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'G' and resid 206 through 208 Processing sheet with id=AL8, first strand: chain 'G' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR G 110 " --> pdb=" O TYR G 214 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N TYR G 214 " --> pdb=" O THR G 110 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP G 112 " --> pdb=" O PHE G 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR G 210 " --> pdb=" O LEU G 114 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'G' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU G 490 " --> pdb=" O PRO G 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN G 485 " --> pdb=" O ASP G 182 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'G' and resid 222 through 223 Processing sheet with id=AM2, first strand: chain 'G' and resid 280 through 282 Processing sheet with id=AM3, first strand: chain 'G' and resid 295 through 296 Processing sheet with id=AM4, first strand: chain 'G' and resid 314 through 316 Processing sheet with id=AM5, first strand: chain 'G' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS G 333 " --> pdb=" O ALA G 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM5 Processing sheet with id=AM6, first strand: chain 'G' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG I 342 " --> pdb=" O ASN I 353 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'G' and resid 458 through 459 Processing sheet with id=AM8, first strand: chain 'H' and resid 46 through 50 Processing sheet with id=AM9, first strand: chain 'H' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP H 515 " --> pdb=" O ILE H 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE H 148 " --> pdb=" O TRP H 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR H 517 " --> pdb=" O GLN H 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN H 146 " --> pdb=" O THR H 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG H 519 " --> pdb=" O LEU H 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU H 144 " --> pdb=" O ARG H 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR H 521 " --> pdb=" O GLU H 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS H 138 " --> pdb=" O LYS H 525 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'H' and resid 265 through 266 Processing sheet with id=AN2, first strand: chain 'H' and resid 270 through 271 Processing sheet with id=AN3, first strand: chain 'H' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS H 138 " --> pdb=" O LYS H 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR H 521 " --> pdb=" O GLU H 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU H 144 " --> pdb=" O ARG H 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG H 519 " --> pdb=" O LEU H 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN H 146 " --> pdb=" O THR H 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR H 517 " --> pdb=" O GLN H 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE H 148 " --> pdb=" O TRP H 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP H 515 " --> pdb=" O ILE H 148 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'H' and resid 206 through 208 Processing sheet with id=AN5, first strand: chain 'H' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR H 110 " --> pdb=" O TYR H 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR H 214 " --> pdb=" O THR H 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP H 112 " --> pdb=" O PHE H 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR H 210 " --> pdb=" O LEU H 114 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'H' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU H 490 " --> pdb=" O PRO H 111 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLN H 485 " --> pdb=" O ASP H 182 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'H' and resid 222 through 223 Processing sheet with id=AN8, first strand: chain 'H' and resid 280 through 282 Processing sheet with id=AN9, first strand: chain 'H' and resid 295 through 296 Processing sheet with id=AO1, first strand: chain 'H' and resid 314 through 316 Processing sheet with id=AO2, first strand: chain 'H' and resid 333 through 334 removed outlier: 6.588A pdb=" N HIS H 333 " --> pdb=" O ALA H 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO2 Processing sheet with id=AO3, first strand: chain 'H' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG H 342 " --> pdb=" O ASN H 353 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'H' and resid 378 through 380 Processing sheet with id=AO5, first strand: chain 'H' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG W 342 " --> pdb=" O ASN W 353 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'H' and resid 458 through 459 Processing sheet with id=AO7, first strand: chain 'I' and resid 46 through 50 Processing sheet with id=AO8, first strand: chain 'I' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP I 515 " --> pdb=" O ILE I 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE I 148 " --> pdb=" O TRP I 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR I 517 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN I 146 " --> pdb=" O THR I 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG I 519 " --> pdb=" O LEU I 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU I 144 " --> pdb=" O ARG I 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR I 521 " --> pdb=" O GLU I 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS I 138 " --> pdb=" O LYS I 525 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'I' and resid 265 through 266 Processing sheet with id=AP1, first strand: chain 'I' and resid 270 through 271 Processing sheet with id=AP2, first strand: chain 'I' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS I 138 " --> pdb=" O LYS I 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR I 521 " --> pdb=" O GLU I 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU I 144 " --> pdb=" O ARG I 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG I 519 " --> pdb=" O LEU I 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN I 146 " --> pdb=" O THR I 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR I 517 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE I 148 " --> pdb=" O TRP I 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP I 515 " --> pdb=" O ILE I 148 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'I' and resid 206 through 208 Processing sheet with id=AP4, first strand: chain 'I' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR I 110 " --> pdb=" O TYR I 214 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N TYR I 214 " --> pdb=" O THR I 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP I 112 " --> pdb=" O PHE I 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR I 210 " --> pdb=" O LEU I 114 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'I' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU I 490 " --> pdb=" O PRO I 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN I 485 " --> pdb=" O ASP I 182 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'I' and resid 222 through 223 Processing sheet with id=AP7, first strand: chain 'I' and resid 280 through 282 Processing sheet with id=AP8, first strand: chain 'I' and resid 295 through 296 Processing sheet with id=AP9, first strand: chain 'I' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS I 333 " --> pdb=" O ALA I 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP9 Processing sheet with id=AQ1, first strand: chain 'I' and resid 458 through 459 Processing sheet with id=AQ2, first strand: chain 'J' and resid 46 through 50 Processing sheet with id=AQ3, first strand: chain 'J' and resid 166 through 171 removed outlier: 6.580A pdb=" N TRP J 515 " --> pdb=" O ILE J 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE J 148 " --> pdb=" O TRP J 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR J 517 " --> pdb=" O GLN J 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN J 146 " --> pdb=" O THR J 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG J 519 " --> pdb=" O LEU J 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU J 144 " --> pdb=" O ARG J 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR J 521 " --> pdb=" O GLU J 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS J 138 " --> pdb=" O LYS J 525 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'J' and resid 265 through 266 Processing sheet with id=AQ5, first strand: chain 'J' and resid 270 through 271 Processing sheet with id=AQ6, first strand: chain 'J' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS J 138 " --> pdb=" O LYS J 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR J 521 " --> pdb=" O GLU J 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU J 144 " --> pdb=" O ARG J 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG J 519 " --> pdb=" O LEU J 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN J 146 " --> pdb=" O THR J 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR J 517 " --> pdb=" O GLN J 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE J 148 " --> pdb=" O TRP J 515 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N TRP J 515 " --> pdb=" O ILE J 148 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'J' and resid 206 through 208 Processing sheet with id=AQ8, first strand: chain 'J' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR J 110 " --> pdb=" O TYR J 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR J 214 " --> pdb=" O THR J 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP J 112 " --> pdb=" O PHE J 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR J 210 " --> pdb=" O LEU J 114 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'J' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU J 490 " --> pdb=" O PRO J 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN J 485 " --> pdb=" O ASP J 182 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'J' and resid 222 through 223 Processing sheet with id=AR2, first strand: chain 'J' and resid 280 through 282 Processing sheet with id=AR3, first strand: chain 'J' and resid 295 through 296 Processing sheet with id=AR4, first strand: chain 'J' and resid 314 through 316 Processing sheet with id=AR5, first strand: chain 'J' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS J 333 " --> pdb=" O ALA J 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR5 Processing sheet with id=AR6, first strand: chain 'J' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG L 342 " --> pdb=" O ASN L 353 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'J' and resid 458 through 459 Processing sheet with id=AR8, first strand: chain 'K' and resid 46 through 50 Processing sheet with id=AR9, first strand: chain 'K' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP K 515 " --> pdb=" O ILE K 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE K 148 " --> pdb=" O TRP K 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR K 517 " --> pdb=" O GLN K 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN K 146 " --> pdb=" O THR K 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG K 519 " --> pdb=" O LEU K 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU K 144 " --> pdb=" O ARG K 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR K 521 " --> pdb=" O GLU K 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS K 138 " --> pdb=" O LYS K 525 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'K' and resid 265 through 266 Processing sheet with id=AS2, first strand: chain 'K' and resid 270 through 271 Processing sheet with id=AS3, first strand: chain 'K' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS K 138 " --> pdb=" O LYS K 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR K 521 " --> pdb=" O GLU K 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU K 144 " --> pdb=" O ARG K 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG K 519 " --> pdb=" O LEU K 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN K 146 " --> pdb=" O THR K 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR K 517 " --> pdb=" O GLN K 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE K 148 " --> pdb=" O TRP K 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP K 515 " --> pdb=" O ILE K 148 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'K' and resid 206 through 208 Processing sheet with id=AS5, first strand: chain 'K' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR K 110 " --> pdb=" O TYR K 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR K 214 " --> pdb=" O THR K 110 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N TRP K 112 " --> pdb=" O PHE K 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR K 210 " --> pdb=" O LEU K 114 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'K' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU K 490 " --> pdb=" O PRO K 111 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLN K 485 " --> pdb=" O ASP K 182 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'K' and resid 222 through 223 Processing sheet with id=AS8, first strand: chain 'K' and resid 280 through 282 Processing sheet with id=AS9, first strand: chain 'K' and resid 295 through 296 Processing sheet with id=AT1, first strand: chain 'K' and resid 314 through 316 Processing sheet with id=AT2, first strand: chain 'K' and resid 333 through 334 removed outlier: 6.586A pdb=" N HIS K 333 " --> pdb=" O ALA K 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AT2 Processing sheet with id=AT3, first strand: chain 'K' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG K 342 " --> pdb=" O ASN K 353 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'K' and resid 378 through 380 Processing sheet with id=AT5, first strand: chain 'K' and resid 430 through 431 removed outlier: 4.520A pdb=" N ARG 0 342 " --> pdb=" O ASN 0 353 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'K' and resid 458 through 459 Processing sheet with id=AT7, first strand: chain 'L' and resid 46 through 50 Processing sheet with id=AT8, first strand: chain 'L' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP L 515 " --> pdb=" O ILE L 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE L 148 " --> pdb=" O TRP L 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR L 517 " --> pdb=" O GLN L 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN L 146 " --> pdb=" O THR L 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG L 519 " --> pdb=" O LEU L 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU L 144 " --> pdb=" O ARG L 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR L 521 " --> pdb=" O GLU L 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS L 138 " --> pdb=" O LYS L 525 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'L' and resid 265 through 266 Processing sheet with id=AU1, first strand: chain 'L' and resid 270 through 271 Processing sheet with id=AU2, first strand: chain 'L' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS L 138 " --> pdb=" O LYS L 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR L 521 " --> pdb=" O GLU L 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU L 144 " --> pdb=" O ARG L 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG L 519 " --> pdb=" O LEU L 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN L 146 " --> pdb=" O THR L 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR L 517 " --> pdb=" O GLN L 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE L 148 " --> pdb=" O TRP L 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP L 515 " --> pdb=" O ILE L 148 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'L' and resid 206 through 208 Processing sheet with id=AU4, first strand: chain 'L' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR L 110 " --> pdb=" O TYR L 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR L 214 " --> pdb=" O THR L 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP L 112 " --> pdb=" O PHE L 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR L 210 " --> pdb=" O LEU L 114 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'L' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU L 490 " --> pdb=" O PRO L 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN L 485 " --> pdb=" O ASP L 182 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'L' and resid 222 through 223 Processing sheet with id=AU7, first strand: chain 'L' and resid 280 through 282 Processing sheet with id=AU8, first strand: chain 'L' and resid 295 through 296 Processing sheet with id=AU9, first strand: chain 'L' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS L 333 " --> pdb=" O ALA L 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AU9 Processing sheet with id=AV1, first strand: chain 'L' and resid 458 through 459 Processing sheet with id=AV2, first strand: chain 'M' and resid 46 through 50 Processing sheet with id=AV3, first strand: chain 'M' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP M 515 " --> pdb=" O ILE M 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE M 148 " --> pdb=" O TRP M 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR M 517 " --> pdb=" O GLN M 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN M 146 " --> pdb=" O THR M 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG M 519 " --> pdb=" O LEU M 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU M 144 " --> pdb=" O ARG M 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR M 521 " --> pdb=" O GLU M 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS M 138 " --> pdb=" O LYS M 525 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'M' and resid 265 through 266 Processing sheet with id=AV5, first strand: chain 'M' and resid 270 through 271 Processing sheet with id=AV6, first strand: chain 'M' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS M 138 " --> pdb=" O LYS M 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR M 521 " --> pdb=" O GLU M 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU M 144 " --> pdb=" O ARG M 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG M 519 " --> pdb=" O LEU M 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN M 146 " --> pdb=" O THR M 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR M 517 " --> pdb=" O GLN M 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE M 148 " --> pdb=" O TRP M 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP M 515 " --> pdb=" O ILE M 148 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'M' and resid 206 through 208 Processing sheet with id=AV8, first strand: chain 'M' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR M 110 " --> pdb=" O TYR M 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR M 214 " --> pdb=" O THR M 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP M 112 " --> pdb=" O PHE M 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR M 210 " --> pdb=" O LEU M 114 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'M' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU M 490 " --> pdb=" O PRO M 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN M 485 " --> pdb=" O ASP M 182 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'M' and resid 222 through 223 Processing sheet with id=AW2, first strand: chain 'M' and resid 280 through 282 Processing sheet with id=AW3, first strand: chain 'M' and resid 295 through 296 Processing sheet with id=AW4, first strand: chain 'M' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS M 333 " --> pdb=" O ALA M 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AW4 Processing sheet with id=AW5, first strand: chain 'M' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG M 342 " --> pdb=" O ASN M 353 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'M' and resid 378 through 380 Processing sheet with id=AW7, first strand: chain 'M' and resid 458 through 459 Processing sheet with id=AW8, first strand: chain 'N' and resid 46 through 50 Processing sheet with id=AW9, first strand: chain 'N' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP N 515 " --> pdb=" O ILE N 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE N 148 " --> pdb=" O TRP N 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR N 517 " --> pdb=" O GLN N 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN N 146 " --> pdb=" O THR N 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG N 519 " --> pdb=" O LEU N 144 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU N 144 " --> pdb=" O ARG N 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR N 521 " --> pdb=" O GLU N 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS N 138 " --> pdb=" O LYS N 525 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'N' and resid 265 through 266 Processing sheet with id=AX2, first strand: chain 'N' and resid 270 through 271 Processing sheet with id=AX3, first strand: chain 'N' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS N 138 " --> pdb=" O LYS N 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR N 521 " --> pdb=" O GLU N 142 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU N 144 " --> pdb=" O ARG N 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG N 519 " --> pdb=" O LEU N 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN N 146 " --> pdb=" O THR N 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR N 517 " --> pdb=" O GLN N 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE N 148 " --> pdb=" O TRP N 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP N 515 " --> pdb=" O ILE N 148 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'N' and resid 206 through 208 Processing sheet with id=AX5, first strand: chain 'N' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR N 110 " --> pdb=" O TYR N 214 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N TYR N 214 " --> pdb=" O THR N 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP N 112 " --> pdb=" O PHE N 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR N 210 " --> pdb=" O LEU N 114 " (cutoff:3.500A) Processing sheet with id=AX6, first strand: chain 'N' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU N 490 " --> pdb=" O PRO N 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN N 485 " --> pdb=" O ASP N 182 " (cutoff:3.500A) Processing sheet with id=AX7, first strand: chain 'N' and resid 222 through 223 Processing sheet with id=AX8, first strand: chain 'N' and resid 280 through 282 Processing sheet with id=AX9, first strand: chain 'N' and resid 295 through 296 Processing sheet with id=AY1, first strand: chain 'N' and resid 314 through 316 Processing sheet with id=AY2, first strand: chain 'N' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS N 333 " --> pdb=" O ALA N 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AY2 Processing sheet with id=AY3, first strand: chain 'N' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG P 342 " --> pdb=" O ASN P 353 " (cutoff:3.500A) Processing sheet with id=AY4, first strand: chain 'N' and resid 458 through 459 Processing sheet with id=AY5, first strand: chain 'O' and resid 46 through 50 Processing sheet with id=AY6, first strand: chain 'O' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP O 515 " --> pdb=" O ILE O 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE O 148 " --> pdb=" O TRP O 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR O 517 " --> pdb=" O GLN O 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN O 146 " --> pdb=" O THR O 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG O 519 " --> pdb=" O LEU O 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU O 144 " --> pdb=" O ARG O 519 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N THR O 521 " --> pdb=" O GLU O 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS O 138 " --> pdb=" O LYS O 525 " (cutoff:3.500A) Processing sheet with id=AY7, first strand: chain 'O' and resid 265 through 266 Processing sheet with id=AY8, first strand: chain 'O' and resid 270 through 271 Processing sheet with id=AY9, first strand: chain 'O' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS O 138 " --> pdb=" O LYS O 525 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N THR O 521 " --> pdb=" O GLU O 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU O 144 " --> pdb=" O ARG O 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG O 519 " --> pdb=" O LEU O 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN O 146 " --> pdb=" O THR O 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR O 517 " --> pdb=" O GLN O 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE O 148 " --> pdb=" O TRP O 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP O 515 " --> pdb=" O ILE O 148 " (cutoff:3.500A) Processing sheet with id=AZ1, first strand: chain 'O' and resid 206 through 208 Processing sheet with id=AZ2, first strand: chain 'O' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR O 110 " --> pdb=" O TYR O 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR O 214 " --> pdb=" O THR O 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP O 112 " --> pdb=" O PHE O 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR O 210 " --> pdb=" O LEU O 114 " (cutoff:3.500A) Processing sheet with id=AZ3, first strand: chain 'O' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU O 490 " --> pdb=" O PRO O 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN O 485 " --> pdb=" O ASP O 182 " (cutoff:3.500A) Processing sheet with id=AZ4, first strand: chain 'O' and resid 222 through 223 Processing sheet with id=AZ5, first strand: chain 'O' and resid 280 through 282 Processing sheet with id=AZ6, first strand: chain 'O' and resid 295 through 296 Processing sheet with id=AZ7, first strand: chain 'O' and resid 314 through 316 Processing sheet with id=AZ8, first strand: chain 'O' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS O 333 " --> pdb=" O ALA O 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=AZ8 Processing sheet with id=AZ9, first strand: chain 'O' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG O 342 " --> pdb=" O ASN O 353 " (cutoff:3.500A) Processing sheet with id=BA1, first strand: chain 'O' and resid 378 through 380 Processing sheet with id=BA2, first strand: chain 'O' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG g 342 " --> pdb=" O ASN g 353 " (cutoff:3.500A) Processing sheet with id=BA3, first strand: chain 'O' and resid 458 through 459 Processing sheet with id=BA4, first strand: chain 'P' and resid 46 through 50 Processing sheet with id=BA5, first strand: chain 'P' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP P 515 " --> pdb=" O ILE P 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE P 148 " --> pdb=" O TRP P 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR P 517 " --> pdb=" O GLN P 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN P 146 " --> pdb=" O THR P 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG P 519 " --> pdb=" O LEU P 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU P 144 " --> pdb=" O ARG P 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR P 521 " --> pdb=" O GLU P 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS P 138 " --> pdb=" O LYS P 525 " (cutoff:3.500A) Processing sheet with id=BA6, first strand: chain 'P' and resid 265 through 266 Processing sheet with id=BA7, first strand: chain 'P' and resid 270 through 271 Processing sheet with id=BA8, first strand: chain 'P' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS P 138 " --> pdb=" O LYS P 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR P 521 " --> pdb=" O GLU P 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU P 144 " --> pdb=" O ARG P 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG P 519 " --> pdb=" O LEU P 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN P 146 " --> pdb=" O THR P 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR P 517 " --> pdb=" O GLN P 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE P 148 " --> pdb=" O TRP P 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP P 515 " --> pdb=" O ILE P 148 " (cutoff:3.500A) Processing sheet with id=BA9, first strand: chain 'P' and resid 206 through 208 Processing sheet with id=BB1, first strand: chain 'P' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR P 110 " --> pdb=" O TYR P 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR P 214 " --> pdb=" O THR P 110 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP P 112 " --> pdb=" O PHE P 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR P 210 " --> pdb=" O LEU P 114 " (cutoff:3.500A) Processing sheet with id=BB2, first strand: chain 'P' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU P 490 " --> pdb=" O PRO P 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN P 485 " --> pdb=" O ASP P 182 " (cutoff:3.500A) Processing sheet with id=BB3, first strand: chain 'P' and resid 222 through 223 Processing sheet with id=BB4, first strand: chain 'P' and resid 280 through 282 Processing sheet with id=BB5, first strand: chain 'P' and resid 295 through 296 Processing sheet with id=BB6, first strand: chain 'P' and resid 333 through 334 removed outlier: 6.588A pdb=" N HIS P 333 " --> pdb=" O ALA P 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BB6 Processing sheet with id=BB7, first strand: chain 'P' and resid 458 through 459 Processing sheet with id=BB8, first strand: chain 'Q' and resid 46 through 50 Processing sheet with id=BB9, first strand: chain 'Q' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP Q 515 " --> pdb=" O ILE Q 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE Q 148 " --> pdb=" O TRP Q 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR Q 517 " --> pdb=" O GLN Q 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN Q 146 " --> pdb=" O THR Q 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG Q 519 " --> pdb=" O LEU Q 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU Q 144 " --> pdb=" O ARG Q 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR Q 521 " --> pdb=" O GLU Q 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS Q 138 " --> pdb=" O LYS Q 525 " (cutoff:3.500A) Processing sheet with id=BC1, first strand: chain 'Q' and resid 265 through 266 Processing sheet with id=BC2, first strand: chain 'Q' and resid 270 through 271 Processing sheet with id=BC3, first strand: chain 'Q' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS Q 138 " --> pdb=" O LYS Q 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR Q 521 " --> pdb=" O GLU Q 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU Q 144 " --> pdb=" O ARG Q 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG Q 519 " --> pdb=" O LEU Q 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN Q 146 " --> pdb=" O THR Q 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR Q 517 " --> pdb=" O GLN Q 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE Q 148 " --> pdb=" O TRP Q 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP Q 515 " --> pdb=" O ILE Q 148 " (cutoff:3.500A) Processing sheet with id=BC4, first strand: chain 'Q' and resid 206 through 208 Processing sheet with id=BC5, first strand: chain 'Q' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR Q 110 " --> pdb=" O TYR Q 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR Q 214 " --> pdb=" O THR Q 110 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N TRP Q 112 " --> pdb=" O PHE Q 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR Q 210 " --> pdb=" O LEU Q 114 " (cutoff:3.500A) Processing sheet with id=BC6, first strand: chain 'Q' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU Q 490 " --> pdb=" O PRO Q 111 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLN Q 485 " --> pdb=" O ASP Q 182 " (cutoff:3.500A) Processing sheet with id=BC7, first strand: chain 'Q' and resid 222 through 223 Processing sheet with id=BC8, first strand: chain 'Q' and resid 280 through 282 Processing sheet with id=BC9, first strand: chain 'Q' and resid 295 through 296 Processing sheet with id=BD1, first strand: chain 'Q' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS Q 333 " --> pdb=" O ALA Q 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BD1 Processing sheet with id=BD2, first strand: chain 'Q' and resid 458 through 459 Processing sheet with id=BD3, first strand: chain 'R' and resid 46 through 50 Processing sheet with id=BD4, first strand: chain 'R' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP R 515 " --> pdb=" O ILE R 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE R 148 " --> pdb=" O TRP R 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR R 517 " --> pdb=" O GLN R 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN R 146 " --> pdb=" O THR R 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG R 519 " --> pdb=" O LEU R 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU R 144 " --> pdb=" O ARG R 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR R 521 " --> pdb=" O GLU R 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS R 138 " --> pdb=" O LYS R 525 " (cutoff:3.500A) Processing sheet with id=BD5, first strand: chain 'R' and resid 265 through 266 Processing sheet with id=BD6, first strand: chain 'R' and resid 270 through 271 Processing sheet with id=BD7, first strand: chain 'R' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS R 138 " --> pdb=" O LYS R 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR R 521 " --> pdb=" O GLU R 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU R 144 " --> pdb=" O ARG R 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG R 519 " --> pdb=" O LEU R 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN R 146 " --> pdb=" O THR R 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR R 517 " --> pdb=" O GLN R 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE R 148 " --> pdb=" O TRP R 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP R 515 " --> pdb=" O ILE R 148 " (cutoff:3.500A) Processing sheet with id=BD8, first strand: chain 'R' and resid 206 through 208 Processing sheet with id=BD9, first strand: chain 'R' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR R 110 " --> pdb=" O TYR R 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR R 214 " --> pdb=" O THR R 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP R 112 " --> pdb=" O PHE R 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR R 210 " --> pdb=" O LEU R 114 " (cutoff:3.500A) Processing sheet with id=BE1, first strand: chain 'R' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU R 490 " --> pdb=" O PRO R 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN R 485 " --> pdb=" O ASP R 182 " (cutoff:3.500A) Processing sheet with id=BE2, first strand: chain 'R' and resid 222 through 223 Processing sheet with id=BE3, first strand: chain 'R' and resid 280 through 282 Processing sheet with id=BE4, first strand: chain 'R' and resid 295 through 296 Processing sheet with id=BE5, first strand: chain 'R' and resid 314 through 316 Processing sheet with id=BE6, first strand: chain 'R' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS R 333 " --> pdb=" O ALA R 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BE6 Processing sheet with id=BE7, first strand: chain 'R' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG R 342 " --> pdb=" O ASN R 353 " (cutoff:3.500A) Processing sheet with id=BE8, first strand: chain 'R' and resid 378 through 380 Processing sheet with id=BE9, first strand: chain 'R' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG S 342 " --> pdb=" O ASN S 353 " (cutoff:3.500A) Processing sheet with id=BF1, first strand: chain 'R' and resid 458 through 459 Processing sheet with id=BF2, first strand: chain 'S' and resid 46 through 50 Processing sheet with id=BF3, first strand: chain 'S' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP S 515 " --> pdb=" O ILE S 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE S 148 " --> pdb=" O TRP S 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR S 517 " --> pdb=" O GLN S 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN S 146 " --> pdb=" O THR S 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG S 519 " --> pdb=" O LEU S 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU S 144 " --> pdb=" O ARG S 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR S 521 " --> pdb=" O GLU S 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS S 138 " --> pdb=" O LYS S 525 " (cutoff:3.500A) Processing sheet with id=BF4, first strand: chain 'S' and resid 265 through 266 Processing sheet with id=BF5, first strand: chain 'S' and resid 270 through 271 Processing sheet with id=BF6, first strand: chain 'S' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS S 138 " --> pdb=" O LYS S 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR S 521 " --> pdb=" O GLU S 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU S 144 " --> pdb=" O ARG S 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG S 519 " --> pdb=" O LEU S 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN S 146 " --> pdb=" O THR S 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR S 517 " --> pdb=" O GLN S 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE S 148 " --> pdb=" O TRP S 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP S 515 " --> pdb=" O ILE S 148 " (cutoff:3.500A) Processing sheet with id=BF7, first strand: chain 'S' and resid 206 through 208 Processing sheet with id=BF8, first strand: chain 'S' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR S 110 " --> pdb=" O TYR S 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR S 214 " --> pdb=" O THR S 110 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP S 112 " --> pdb=" O PHE S 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR S 210 " --> pdb=" O LEU S 114 " (cutoff:3.500A) Processing sheet with id=BF9, first strand: chain 'S' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU S 490 " --> pdb=" O PRO S 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN S 485 " --> pdb=" O ASP S 182 " (cutoff:3.500A) Processing sheet with id=BG1, first strand: chain 'S' and resid 222 through 223 Processing sheet with id=BG2, first strand: chain 'S' and resid 280 through 282 Processing sheet with id=BG3, first strand: chain 'S' and resid 295 through 296 Processing sheet with id=BG4, first strand: chain 'S' and resid 314 through 316 Processing sheet with id=BG5, first strand: chain 'S' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS S 333 " --> pdb=" O ALA S 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BG5 Processing sheet with id=BG6, first strand: chain 'S' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG U 342 " --> pdb=" O ASN U 353 " (cutoff:3.500A) Processing sheet with id=BG7, first strand: chain 'S' and resid 458 through 459 Processing sheet with id=BG8, first strand: chain 'T' and resid 46 through 50 Processing sheet with id=BG9, first strand: chain 'T' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP T 515 " --> pdb=" O ILE T 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE T 148 " --> pdb=" O TRP T 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR T 517 " --> pdb=" O GLN T 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN T 146 " --> pdb=" O THR T 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG T 519 " --> pdb=" O LEU T 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU T 144 " --> pdb=" O ARG T 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR T 521 " --> pdb=" O GLU T 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS T 138 " --> pdb=" O LYS T 525 " (cutoff:3.500A) Processing sheet with id=BH1, first strand: chain 'T' and resid 265 through 266 Processing sheet with id=BH2, first strand: chain 'T' and resid 270 through 271 Processing sheet with id=BH3, first strand: chain 'T' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS T 138 " --> pdb=" O LYS T 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR T 521 " --> pdb=" O GLU T 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU T 144 " --> pdb=" O ARG T 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG T 519 " --> pdb=" O LEU T 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN T 146 " --> pdb=" O THR T 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR T 517 " --> pdb=" O GLN T 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE T 148 " --> pdb=" O TRP T 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP T 515 " --> pdb=" O ILE T 148 " (cutoff:3.500A) Processing sheet with id=BH4, first strand: chain 'T' and resid 206 through 208 Processing sheet with id=BH5, first strand: chain 'T' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR T 110 " --> pdb=" O TYR T 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR T 214 " --> pdb=" O THR T 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP T 112 " --> pdb=" O PHE T 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR T 210 " --> pdb=" O LEU T 114 " (cutoff:3.500A) Processing sheet with id=BH6, first strand: chain 'T' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU T 490 " --> pdb=" O PRO T 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN T 485 " --> pdb=" O ASP T 182 " (cutoff:3.500A) Processing sheet with id=BH7, first strand: chain 'T' and resid 222 through 223 Processing sheet with id=BH8, first strand: chain 'T' and resid 280 through 282 Processing sheet with id=BH9, first strand: chain 'T' and resid 295 through 296 Processing sheet with id=BI1, first strand: chain 'T' and resid 314 through 316 Processing sheet with id=BI2, first strand: chain 'T' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS T 333 " --> pdb=" O ALA T 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BI2 Processing sheet with id=BI3, first strand: chain 'T' and resid 351 through 353 removed outlier: 4.520A pdb=" N ARG T 342 " --> pdb=" O ASN T 353 " (cutoff:3.500A) Processing sheet with id=BI4, first strand: chain 'T' and resid 378 through 380 Processing sheet with id=BI5, first strand: chain 'T' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG 3 342 " --> pdb=" O ASN 3 353 " (cutoff:3.500A) Processing sheet with id=BI6, first strand: chain 'T' and resid 458 through 459 Processing sheet with id=BI7, first strand: chain 'U' and resid 46 through 50 Processing sheet with id=BI8, first strand: chain 'U' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP U 515 " --> pdb=" O ILE U 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE U 148 " --> pdb=" O TRP U 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR U 517 " --> pdb=" O GLN U 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN U 146 " --> pdb=" O THR U 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG U 519 " --> pdb=" O LEU U 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU U 144 " --> pdb=" O ARG U 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR U 521 " --> pdb=" O GLU U 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS U 138 " --> pdb=" O LYS U 525 " (cutoff:3.500A) Processing sheet with id=BI9, first strand: chain 'U' and resid 265 through 266 Processing sheet with id=BJ1, first strand: chain 'U' and resid 270 through 271 Processing sheet with id=BJ2, first strand: chain 'U' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS U 138 " --> pdb=" O LYS U 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR U 521 " --> pdb=" O GLU U 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU U 144 " --> pdb=" O ARG U 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG U 519 " --> pdb=" O LEU U 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN U 146 " --> pdb=" O THR U 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR U 517 " --> pdb=" O GLN U 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE U 148 " --> pdb=" O TRP U 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP U 515 " --> pdb=" O ILE U 148 " (cutoff:3.500A) Processing sheet with id=BJ3, first strand: chain 'U' and resid 206 through 208 Processing sheet with id=BJ4, first strand: chain 'U' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR U 110 " --> pdb=" O TYR U 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR U 214 " --> pdb=" O THR U 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP U 112 " --> pdb=" O PHE U 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR U 210 " --> pdb=" O LEU U 114 " (cutoff:3.500A) Processing sheet with id=BJ5, first strand: chain 'U' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU U 490 " --> pdb=" O PRO U 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN U 485 " --> pdb=" O ASP U 182 " (cutoff:3.500A) Processing sheet with id=BJ6, first strand: chain 'U' and resid 222 through 223 Processing sheet with id=BJ7, first strand: chain 'U' and resid 280 through 282 Processing sheet with id=BJ8, first strand: chain 'U' and resid 295 through 296 Processing sheet with id=BJ9, first strand: chain 'U' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS U 333 " --> pdb=" O ALA U 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BJ9 Processing sheet with id=BK1, first strand: chain 'U' and resid 458 through 459 Processing sheet with id=BK2, first strand: chain 'V' and resid 46 through 50 Processing sheet with id=BK3, first strand: chain 'V' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP V 515 " --> pdb=" O ILE V 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE V 148 " --> pdb=" O TRP V 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR V 517 " --> pdb=" O GLN V 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN V 146 " --> pdb=" O THR V 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG V 519 " --> pdb=" O LEU V 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU V 144 " --> pdb=" O ARG V 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR V 521 " --> pdb=" O GLU V 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS V 138 " --> pdb=" O LYS V 525 " (cutoff:3.500A) Processing sheet with id=BK4, first strand: chain 'V' and resid 265 through 266 Processing sheet with id=BK5, first strand: chain 'V' and resid 270 through 271 Processing sheet with id=BK6, first strand: chain 'V' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS V 138 " --> pdb=" O LYS V 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR V 521 " --> pdb=" O GLU V 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU V 144 " --> pdb=" O ARG V 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG V 519 " --> pdb=" O LEU V 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN V 146 " --> pdb=" O THR V 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR V 517 " --> pdb=" O GLN V 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE V 148 " --> pdb=" O TRP V 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP V 515 " --> pdb=" O ILE V 148 " (cutoff:3.500A) Processing sheet with id=BK7, first strand: chain 'V' and resid 206 through 208 Processing sheet with id=BK8, first strand: chain 'V' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR V 110 " --> pdb=" O TYR V 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR V 214 " --> pdb=" O THR V 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP V 112 " --> pdb=" O PHE V 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR V 210 " --> pdb=" O LEU V 114 " (cutoff:3.500A) Processing sheet with id=BK9, first strand: chain 'V' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU V 490 " --> pdb=" O PRO V 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN V 485 " --> pdb=" O ASP V 182 " (cutoff:3.500A) Processing sheet with id=BL1, first strand: chain 'V' and resid 222 through 223 Processing sheet with id=BL2, first strand: chain 'V' and resid 280 through 282 Processing sheet with id=BL3, first strand: chain 'V' and resid 295 through 296 Processing sheet with id=BL4, first strand: chain 'V' and resid 314 through 316 Processing sheet with id=BL5, first strand: chain 'V' and resid 333 through 334 removed outlier: 6.588A pdb=" N HIS V 333 " --> pdb=" O ALA V 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BL5 Processing sheet with id=BL6, first strand: chain 'V' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG V 342 " --> pdb=" O ASN V 353 " (cutoff:3.500A) Processing sheet with id=BL7, first strand: chain 'V' and resid 378 through 380 Processing sheet with id=BL8, first strand: chain 'V' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG 4 342 " --> pdb=" O ASN 4 353 " (cutoff:3.500A) Processing sheet with id=BL9, first strand: chain 'V' and resid 458 through 459 Processing sheet with id=BM1, first strand: chain 'W' and resid 46 through 50 Processing sheet with id=BM2, first strand: chain 'W' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP W 515 " --> pdb=" O ILE W 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE W 148 " --> pdb=" O TRP W 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR W 517 " --> pdb=" O GLN W 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN W 146 " --> pdb=" O THR W 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG W 519 " --> pdb=" O LEU W 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU W 144 " --> pdb=" O ARG W 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR W 521 " --> pdb=" O GLU W 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS W 138 " --> pdb=" O LYS W 525 " (cutoff:3.500A) Processing sheet with id=BM3, first strand: chain 'W' and resid 265 through 266 Processing sheet with id=BM4, first strand: chain 'W' and resid 270 through 271 Processing sheet with id=BM5, first strand: chain 'W' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS W 138 " --> pdb=" O LYS W 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR W 521 " --> pdb=" O GLU W 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU W 144 " --> pdb=" O ARG W 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG W 519 " --> pdb=" O LEU W 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN W 146 " --> pdb=" O THR W 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR W 517 " --> pdb=" O GLN W 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE W 148 " --> pdb=" O TRP W 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP W 515 " --> pdb=" O ILE W 148 " (cutoff:3.500A) Processing sheet with id=BM6, first strand: chain 'W' and resid 206 through 208 Processing sheet with id=BM7, first strand: chain 'W' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR W 110 " --> pdb=" O TYR W 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR W 214 " --> pdb=" O THR W 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP W 112 " --> pdb=" O PHE W 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR W 210 " --> pdb=" O LEU W 114 " (cutoff:3.500A) Processing sheet with id=BM8, first strand: chain 'W' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU W 490 " --> pdb=" O PRO W 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN W 485 " --> pdb=" O ASP W 182 " (cutoff:3.500A) Processing sheet with id=BM9, first strand: chain 'W' and resid 222 through 223 Processing sheet with id=BN1, first strand: chain 'W' and resid 280 through 282 Processing sheet with id=BN2, first strand: chain 'W' and resid 295 through 296 Processing sheet with id=BN3, first strand: chain 'W' and resid 314 through 316 Processing sheet with id=BN4, first strand: chain 'W' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS W 333 " --> pdb=" O ALA W 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BN4 Processing sheet with id=BN5, first strand: chain 'W' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG Y 342 " --> pdb=" O ASN Y 353 " (cutoff:3.500A) Processing sheet with id=BN6, first strand: chain 'W' and resid 458 through 459 Processing sheet with id=BN7, first strand: chain 'X' and resid 46 through 50 Processing sheet with id=BN8, first strand: chain 'X' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP X 515 " --> pdb=" O ILE X 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE X 148 " --> pdb=" O TRP X 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR X 517 " --> pdb=" O GLN X 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN X 146 " --> pdb=" O THR X 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG X 519 " --> pdb=" O LEU X 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU X 144 " --> pdb=" O ARG X 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR X 521 " --> pdb=" O GLU X 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS X 138 " --> pdb=" O LYS X 525 " (cutoff:3.500A) Processing sheet with id=BN9, first strand: chain 'X' and resid 265 through 266 Processing sheet with id=BO1, first strand: chain 'X' and resid 270 through 271 Processing sheet with id=BO2, first strand: chain 'X' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS X 138 " --> pdb=" O LYS X 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR X 521 " --> pdb=" O GLU X 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU X 144 " --> pdb=" O ARG X 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG X 519 " --> pdb=" O LEU X 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN X 146 " --> pdb=" O THR X 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR X 517 " --> pdb=" O GLN X 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE X 148 " --> pdb=" O TRP X 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP X 515 " --> pdb=" O ILE X 148 " (cutoff:3.500A) Processing sheet with id=BO3, first strand: chain 'X' and resid 206 through 208 Processing sheet with id=BO4, first strand: chain 'X' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR X 110 " --> pdb=" O TYR X 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR X 214 " --> pdb=" O THR X 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP X 112 " --> pdb=" O PHE X 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR X 210 " --> pdb=" O LEU X 114 " (cutoff:3.500A) Processing sheet with id=BO5, first strand: chain 'X' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU X 490 " --> pdb=" O PRO X 111 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLN X 485 " --> pdb=" O ASP X 182 " (cutoff:3.500A) Processing sheet with id=BO6, first strand: chain 'X' and resid 222 through 223 Processing sheet with id=BO7, first strand: chain 'X' and resid 280 through 282 Processing sheet with id=BO8, first strand: chain 'X' and resid 295 through 296 Processing sheet with id=BO9, first strand: chain 'X' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS X 333 " --> pdb=" O ALA X 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BO9 Processing sheet with id=BP1, first strand: chain 'X' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG X 342 " --> pdb=" O ASN X 353 " (cutoff:3.500A) Processing sheet with id=BP2, first strand: chain 'X' and resid 378 through 380 Processing sheet with id=BP3, first strand: chain 'X' and resid 458 through 459 Processing sheet with id=BP4, first strand: chain 'Y' and resid 46 through 50 Processing sheet with id=BP5, first strand: chain 'Y' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP Y 515 " --> pdb=" O ILE Y 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE Y 148 " --> pdb=" O TRP Y 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR Y 517 " --> pdb=" O GLN Y 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN Y 146 " --> pdb=" O THR Y 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG Y 519 " --> pdb=" O LEU Y 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU Y 144 " --> pdb=" O ARG Y 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR Y 521 " --> pdb=" O GLU Y 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS Y 138 " --> pdb=" O LYS Y 525 " (cutoff:3.500A) Processing sheet with id=BP6, first strand: chain 'Y' and resid 265 through 266 Processing sheet with id=BP7, first strand: chain 'Y' and resid 270 through 271 Processing sheet with id=BP8, first strand: chain 'Y' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS Y 138 " --> pdb=" O LYS Y 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR Y 521 " --> pdb=" O GLU Y 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU Y 144 " --> pdb=" O ARG Y 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG Y 519 " --> pdb=" O LEU Y 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN Y 146 " --> pdb=" O THR Y 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR Y 517 " --> pdb=" O GLN Y 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE Y 148 " --> pdb=" O TRP Y 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP Y 515 " --> pdb=" O ILE Y 148 " (cutoff:3.500A) Processing sheet with id=BP9, first strand: chain 'Y' and resid 206 through 208 Processing sheet with id=BQ1, first strand: chain 'Y' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR Y 110 " --> pdb=" O TYR Y 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR Y 214 " --> pdb=" O THR Y 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP Y 112 " --> pdb=" O PHE Y 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR Y 210 " --> pdb=" O LEU Y 114 " (cutoff:3.500A) Processing sheet with id=BQ2, first strand: chain 'Y' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU Y 490 " --> pdb=" O PRO Y 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN Y 485 " --> pdb=" O ASP Y 182 " (cutoff:3.500A) Processing sheet with id=BQ3, first strand: chain 'Y' and resid 222 through 223 Processing sheet with id=BQ4, first strand: chain 'Y' and resid 280 through 282 Processing sheet with id=BQ5, first strand: chain 'Y' and resid 295 through 296 Processing sheet with id=BQ6, first strand: chain 'Y' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS Y 333 " --> pdb=" O ALA Y 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BQ6 Processing sheet with id=BQ7, first strand: chain 'Y' and resid 458 through 459 Processing sheet with id=BQ8, first strand: chain 'Z' and resid 46 through 50 Processing sheet with id=BQ9, first strand: chain 'Z' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP Z 515 " --> pdb=" O ILE Z 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE Z 148 " --> pdb=" O TRP Z 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR Z 517 " --> pdb=" O GLN Z 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN Z 146 " --> pdb=" O THR Z 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG Z 519 " --> pdb=" O LEU Z 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU Z 144 " --> pdb=" O ARG Z 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR Z 521 " --> pdb=" O GLU Z 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS Z 138 " --> pdb=" O LYS Z 525 " (cutoff:3.500A) Processing sheet with id=BR1, first strand: chain 'Z' and resid 265 through 266 Processing sheet with id=BR2, first strand: chain 'Z' and resid 270 through 271 Processing sheet with id=BR3, first strand: chain 'Z' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS Z 138 " --> pdb=" O LYS Z 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR Z 521 " --> pdb=" O GLU Z 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU Z 144 " --> pdb=" O ARG Z 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG Z 519 " --> pdb=" O LEU Z 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN Z 146 " --> pdb=" O THR Z 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR Z 517 " --> pdb=" O GLN Z 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE Z 148 " --> pdb=" O TRP Z 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP Z 515 " --> pdb=" O ILE Z 148 " (cutoff:3.500A) Processing sheet with id=BR4, first strand: chain 'Z' and resid 206 through 208 Processing sheet with id=BR5, first strand: chain 'Z' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR Z 110 " --> pdb=" O TYR Z 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR Z 214 " --> pdb=" O THR Z 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP Z 112 " --> pdb=" O PHE Z 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR Z 210 " --> pdb=" O LEU Z 114 " (cutoff:3.500A) Processing sheet with id=BR6, first strand: chain 'Z' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU Z 490 " --> pdb=" O PRO Z 111 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLN Z 485 " --> pdb=" O ASP Z 182 " (cutoff:3.500A) Processing sheet with id=BR7, first strand: chain 'Z' and resid 222 through 223 Processing sheet with id=BR8, first strand: chain 'Z' and resid 280 through 282 Processing sheet with id=BR9, first strand: chain 'Z' and resid 295 through 296 Processing sheet with id=BS1, first strand: chain 'Z' and resid 314 through 316 Processing sheet with id=BS2, first strand: chain 'Z' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS Z 333 " --> pdb=" O ALA Z 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BS2 Processing sheet with id=BS3, first strand: chain 'Z' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG Z 342 " --> pdb=" O ASN Z 353 " (cutoff:3.500A) Processing sheet with id=BS4, first strand: chain 'Z' and resid 378 through 380 Processing sheet with id=BS5, first strand: chain 'Z' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG x 342 " --> pdb=" O ASN x 353 " (cutoff:3.500A) Processing sheet with id=BS6, first strand: chain 'Z' and resid 458 through 459 Processing sheet with id=BS7, first strand: chain '0' and resid 46 through 50 Processing sheet with id=BS8, first strand: chain '0' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP 0 515 " --> pdb=" O ILE 0 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 0 148 " --> pdb=" O TRP 0 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 0 517 " --> pdb=" O GLN 0 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 0 146 " --> pdb=" O THR 0 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 0 519 " --> pdb=" O LEU 0 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 0 144 " --> pdb=" O ARG 0 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 0 521 " --> pdb=" O GLU 0 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS 0 138 " --> pdb=" O LYS 0 525 " (cutoff:3.500A) Processing sheet with id=BS9, first strand: chain '0' and resid 265 through 266 Processing sheet with id=BT1, first strand: chain '0' and resid 270 through 271 Processing sheet with id=BT2, first strand: chain '0' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS 0 138 " --> pdb=" O LYS 0 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 0 521 " --> pdb=" O GLU 0 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 0 144 " --> pdb=" O ARG 0 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 0 519 " --> pdb=" O LEU 0 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 0 146 " --> pdb=" O THR 0 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 0 517 " --> pdb=" O GLN 0 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 0 148 " --> pdb=" O TRP 0 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP 0 515 " --> pdb=" O ILE 0 148 " (cutoff:3.500A) Processing sheet with id=BT3, first strand: chain '0' and resid 206 through 208 Processing sheet with id=BT4, first strand: chain '0' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR 0 110 " --> pdb=" O TYR 0 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR 0 214 " --> pdb=" O THR 0 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP 0 112 " --> pdb=" O PHE 0 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR 0 210 " --> pdb=" O LEU 0 114 " (cutoff:3.500A) Processing sheet with id=BT5, first strand: chain '0' and resid 76 through 79 removed outlier: 5.901A pdb=" N LEU 0 490 " --> pdb=" O PRO 0 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 0 485 " --> pdb=" O ASP 0 182 " (cutoff:3.500A) Processing sheet with id=BT6, first strand: chain '0' and resid 222 through 223 Processing sheet with id=BT7, first strand: chain '0' and resid 280 through 282 Processing sheet with id=BT8, first strand: chain '0' and resid 295 through 296 Processing sheet with id=BT9, first strand: chain '0' and resid 314 through 316 Processing sheet with id=BU1, first strand: chain '0' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 0 333 " --> pdb=" O ALA 0 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BU1 Processing sheet with id=BU2, first strand: chain '0' and resid 430 through 431 removed outlier: 4.520A pdb=" N ARG 7 342 " --> pdb=" O ASN 7 353 " (cutoff:3.500A) Processing sheet with id=BU3, first strand: chain '0' and resid 458 through 459 Processing sheet with id=BU4, first strand: chain '1' and resid 46 through 50 Processing sheet with id=BU5, first strand: chain '1' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP 1 515 " --> pdb=" O ILE 1 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE 1 148 " --> pdb=" O TRP 1 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 1 517 " --> pdb=" O GLN 1 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN 1 146 " --> pdb=" O THR 1 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 1 519 " --> pdb=" O LEU 1 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU 1 144 " --> pdb=" O ARG 1 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 1 521 " --> pdb=" O GLU 1 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS 1 138 " --> pdb=" O LYS 1 525 " (cutoff:3.500A) Processing sheet with id=BU6, first strand: chain '1' and resid 265 through 266 Processing sheet with id=BU7, first strand: chain '1' and resid 270 through 271 Processing sheet with id=BU8, first strand: chain '1' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS 1 138 " --> pdb=" O LYS 1 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 1 521 " --> pdb=" O GLU 1 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU 1 144 " --> pdb=" O ARG 1 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 1 519 " --> pdb=" O LEU 1 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN 1 146 " --> pdb=" O THR 1 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 1 517 " --> pdb=" O GLN 1 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE 1 148 " --> pdb=" O TRP 1 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP 1 515 " --> pdb=" O ILE 1 148 " (cutoff:3.500A) Processing sheet with id=BU9, first strand: chain '1' and resid 206 through 208 Processing sheet with id=BV1, first strand: chain '1' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR 1 110 " --> pdb=" O TYR 1 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR 1 214 " --> pdb=" O THR 1 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP 1 112 " --> pdb=" O PHE 1 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR 1 210 " --> pdb=" O LEU 1 114 " (cutoff:3.500A) Processing sheet with id=BV2, first strand: chain '1' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU 1 490 " --> pdb=" O PRO 1 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 1 485 " --> pdb=" O ASP 1 182 " (cutoff:3.500A) Processing sheet with id=BV3, first strand: chain '1' and resid 222 through 223 Processing sheet with id=BV4, first strand: chain '1' and resid 280 through 282 Processing sheet with id=BV5, first strand: chain '1' and resid 295 through 296 Processing sheet with id=BV6, first strand: chain '1' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 1 333 " --> pdb=" O ALA 1 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BV6 Processing sheet with id=BV7, first strand: chain '1' and resid 458 through 459 Processing sheet with id=BV8, first strand: chain '2' and resid 46 through 50 Processing sheet with id=BV9, first strand: chain '2' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP 2 515 " --> pdb=" O ILE 2 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE 2 148 " --> pdb=" O TRP 2 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 2 517 " --> pdb=" O GLN 2 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 2 146 " --> pdb=" O THR 2 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG 2 519 " --> pdb=" O LEU 2 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 2 144 " --> pdb=" O ARG 2 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 2 521 " --> pdb=" O GLU 2 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS 2 138 " --> pdb=" O LYS 2 525 " (cutoff:3.500A) Processing sheet with id=BW1, first strand: chain '2' and resid 265 through 266 Processing sheet with id=BW2, first strand: chain '2' and resid 270 through 271 Processing sheet with id=BW3, first strand: chain '2' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS 2 138 " --> pdb=" O LYS 2 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 2 521 " --> pdb=" O GLU 2 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 2 144 " --> pdb=" O ARG 2 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG 2 519 " --> pdb=" O LEU 2 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 2 146 " --> pdb=" O THR 2 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 2 517 " --> pdb=" O GLN 2 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE 2 148 " --> pdb=" O TRP 2 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP 2 515 " --> pdb=" O ILE 2 148 " (cutoff:3.500A) Processing sheet with id=BW4, first strand: chain '2' and resid 206 through 208 Processing sheet with id=BW5, first strand: chain '2' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR 2 110 " --> pdb=" O TYR 2 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR 2 214 " --> pdb=" O THR 2 110 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP 2 112 " --> pdb=" O PHE 2 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR 2 210 " --> pdb=" O LEU 2 114 " (cutoff:3.500A) Processing sheet with id=BW6, first strand: chain '2' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU 2 490 " --> pdb=" O PRO 2 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 2 485 " --> pdb=" O ASP 2 182 " (cutoff:3.500A) Processing sheet with id=BW7, first strand: chain '2' and resid 222 through 223 Processing sheet with id=BW8, first strand: chain '2' and resid 280 through 282 Processing sheet with id=BW9, first strand: chain '2' and resid 295 through 296 Processing sheet with id=BX1, first strand: chain '2' and resid 314 through 316 Processing sheet with id=BX2, first strand: chain '2' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 2 333 " --> pdb=" O ALA 2 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BX2 Processing sheet with id=BX3, first strand: chain '2' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG 2 342 " --> pdb=" O ASN 2 353 " (cutoff:3.500A) Processing sheet with id=BX4, first strand: chain '2' and resid 378 through 380 Processing sheet with id=BX5, first strand: chain '2' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG i 342 " --> pdb=" O ASN i 353 " (cutoff:3.500A) Processing sheet with id=BX6, first strand: chain '2' and resid 458 through 459 Processing sheet with id=BX7, first strand: chain '3' and resid 46 through 50 Processing sheet with id=BX8, first strand: chain '3' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP 3 515 " --> pdb=" O ILE 3 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 3 148 " --> pdb=" O TRP 3 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 3 517 " --> pdb=" O GLN 3 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 3 146 " --> pdb=" O THR 3 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG 3 519 " --> pdb=" O LEU 3 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 3 144 " --> pdb=" O ARG 3 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR 3 521 " --> pdb=" O GLU 3 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS 3 138 " --> pdb=" O LYS 3 525 " (cutoff:3.500A) Processing sheet with id=BX9, first strand: chain '3' and resid 265 through 266 Processing sheet with id=BY1, first strand: chain '3' and resid 270 through 271 Processing sheet with id=BY2, first strand: chain '3' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS 3 138 " --> pdb=" O LYS 3 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR 3 521 " --> pdb=" O GLU 3 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 3 144 " --> pdb=" O ARG 3 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG 3 519 " --> pdb=" O LEU 3 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 3 146 " --> pdb=" O THR 3 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 3 517 " --> pdb=" O GLN 3 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 3 148 " --> pdb=" O TRP 3 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP 3 515 " --> pdb=" O ILE 3 148 " (cutoff:3.500A) Processing sheet with id=BY3, first strand: chain '3' and resid 206 through 208 Processing sheet with id=BY4, first strand: chain '3' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR 3 110 " --> pdb=" O TYR 3 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR 3 214 " --> pdb=" O THR 3 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP 3 112 " --> pdb=" O PHE 3 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR 3 210 " --> pdb=" O LEU 3 114 " (cutoff:3.500A) Processing sheet with id=BY5, first strand: chain '3' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU 3 490 " --> pdb=" O PRO 3 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 3 485 " --> pdb=" O ASP 3 182 " (cutoff:3.500A) Processing sheet with id=BY6, first strand: chain '3' and resid 222 through 223 Processing sheet with id=BY7, first strand: chain '3' and resid 280 through 282 Processing sheet with id=BY8, first strand: chain '3' and resid 295 through 296 Processing sheet with id=BY9, first strand: chain '3' and resid 314 through 316 Processing sheet with id=BZ1, first strand: chain '3' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 3 333 " --> pdb=" O ALA 3 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=BZ1 Processing sheet with id=BZ2, first strand: chain '3' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG f 342 " --> pdb=" O ASN f 353 " (cutoff:3.500A) Processing sheet with id=BZ3, first strand: chain '3' and resid 458 through 459 Processing sheet with id=BZ4, first strand: chain '4' and resid 46 through 50 Processing sheet with id=BZ5, first strand: chain '4' and resid 166 through 171 removed outlier: 6.580A pdb=" N TRP 4 515 " --> pdb=" O ILE 4 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 4 148 " --> pdb=" O TRP 4 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 4 517 " --> pdb=" O GLN 4 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 4 146 " --> pdb=" O THR 4 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 4 519 " --> pdb=" O LEU 4 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 4 144 " --> pdb=" O ARG 4 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 4 521 " --> pdb=" O GLU 4 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS 4 138 " --> pdb=" O LYS 4 525 " (cutoff:3.500A) Processing sheet with id=BZ6, first strand: chain '4' and resid 265 through 266 Processing sheet with id=BZ7, first strand: chain '4' and resid 270 through 271 Processing sheet with id=BZ8, first strand: chain '4' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS 4 138 " --> pdb=" O LYS 4 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 4 521 " --> pdb=" O GLU 4 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 4 144 " --> pdb=" O ARG 4 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 4 519 " --> pdb=" O LEU 4 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 4 146 " --> pdb=" O THR 4 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 4 517 " --> pdb=" O GLN 4 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 4 148 " --> pdb=" O TRP 4 515 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N TRP 4 515 " --> pdb=" O ILE 4 148 " (cutoff:3.500A) Processing sheet with id=BZ9, first strand: chain '4' and resid 206 through 208 Processing sheet with id=CA1, first strand: chain '4' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR 4 110 " --> pdb=" O TYR 4 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR 4 214 " --> pdb=" O THR 4 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP 4 112 " --> pdb=" O PHE 4 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR 4 210 " --> pdb=" O LEU 4 114 " (cutoff:3.500A) Processing sheet with id=CA2, first strand: chain '4' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU 4 490 " --> pdb=" O PRO 4 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 4 485 " --> pdb=" O ASP 4 182 " (cutoff:3.500A) Processing sheet with id=CA3, first strand: chain '4' and resid 222 through 223 Processing sheet with id=CA4, first strand: chain '4' and resid 280 through 282 Processing sheet with id=CA5, first strand: chain '4' and resid 295 through 296 Processing sheet with id=CA6, first strand: chain '4' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 4 333 " --> pdb=" O ALA 4 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CA6 Processing sheet with id=CA7, first strand: chain '4' and resid 458 through 459 Processing sheet with id=CA8, first strand: chain '5' and resid 46 through 50 Processing sheet with id=CA9, first strand: chain '5' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP 5 515 " --> pdb=" O ILE 5 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 5 148 " --> pdb=" O TRP 5 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 5 517 " --> pdb=" O GLN 5 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 5 146 " --> pdb=" O THR 5 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 5 519 " --> pdb=" O LEU 5 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 5 144 " --> pdb=" O ARG 5 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR 5 521 " --> pdb=" O GLU 5 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS 5 138 " --> pdb=" O LYS 5 525 " (cutoff:3.500A) Processing sheet with id=CB1, first strand: chain '5' and resid 265 through 266 Processing sheet with id=CB2, first strand: chain '5' and resid 270 through 271 Processing sheet with id=CB3, first strand: chain '5' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS 5 138 " --> pdb=" O LYS 5 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR 5 521 " --> pdb=" O GLU 5 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 5 144 " --> pdb=" O ARG 5 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 5 519 " --> pdb=" O LEU 5 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 5 146 " --> pdb=" O THR 5 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 5 517 " --> pdb=" O GLN 5 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 5 148 " --> pdb=" O TRP 5 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP 5 515 " --> pdb=" O ILE 5 148 " (cutoff:3.500A) Processing sheet with id=CB4, first strand: chain '5' and resid 206 through 208 Processing sheet with id=CB5, first strand: chain '5' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR 5 110 " --> pdb=" O TYR 5 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR 5 214 " --> pdb=" O THR 5 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP 5 112 " --> pdb=" O PHE 5 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR 5 210 " --> pdb=" O LEU 5 114 " (cutoff:3.500A) Processing sheet with id=CB6, first strand: chain '5' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU 5 490 " --> pdb=" O PRO 5 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 5 485 " --> pdb=" O ASP 5 182 " (cutoff:3.500A) Processing sheet with id=CB7, first strand: chain '5' and resid 222 through 223 Processing sheet with id=CB8, first strand: chain '5' and resid 280 through 282 Processing sheet with id=CB9, first strand: chain '5' and resid 295 through 296 Processing sheet with id=CC1, first strand: chain '5' and resid 314 through 316 Processing sheet with id=CC2, first strand: chain '5' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 5 333 " --> pdb=" O ALA 5 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CC2 Processing sheet with id=CC3, first strand: chain '5' and resid 351 through 353 removed outlier: 4.520A pdb=" N ARG 5 342 " --> pdb=" O ASN 5 353 " (cutoff:3.500A) Processing sheet with id=CC4, first strand: chain '5' and resid 378 through 380 Processing sheet with id=CC5, first strand: chain '5' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG b 342 " --> pdb=" O ASN b 353 " (cutoff:3.500A) Processing sheet with id=CC6, first strand: chain '5' and resid 458 through 459 Processing sheet with id=CC7, first strand: chain 'a' and resid 46 through 50 Processing sheet with id=CC8, first strand: chain 'a' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP a 515 " --> pdb=" O ILE a 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE a 148 " --> pdb=" O TRP a 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR a 517 " --> pdb=" O GLN a 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN a 146 " --> pdb=" O THR a 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG a 519 " --> pdb=" O LEU a 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU a 144 " --> pdb=" O ARG a 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR a 521 " --> pdb=" O GLU a 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS a 138 " --> pdb=" O LYS a 525 " (cutoff:3.500A) Processing sheet with id=CC9, first strand: chain 'a' and resid 265 through 266 Processing sheet with id=CD1, first strand: chain 'a' and resid 270 through 271 Processing sheet with id=CD2, first strand: chain 'a' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS a 138 " --> pdb=" O LYS a 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR a 521 " --> pdb=" O GLU a 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU a 144 " --> pdb=" O ARG a 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG a 519 " --> pdb=" O LEU a 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN a 146 " --> pdb=" O THR a 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR a 517 " --> pdb=" O GLN a 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE a 148 " --> pdb=" O TRP a 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP a 515 " --> pdb=" O ILE a 148 " (cutoff:3.500A) Processing sheet with id=CD3, first strand: chain 'a' and resid 206 through 208 Processing sheet with id=CD4, first strand: chain 'a' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR a 110 " --> pdb=" O TYR a 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR a 214 " --> pdb=" O THR a 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP a 112 " --> pdb=" O PHE a 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR a 210 " --> pdb=" O LEU a 114 " (cutoff:3.500A) Processing sheet with id=CD5, first strand: chain 'a' and resid 76 through 79 removed outlier: 5.901A pdb=" N LEU a 490 " --> pdb=" O PRO a 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN a 485 " --> pdb=" O ASP a 182 " (cutoff:3.500A) Processing sheet with id=CD6, first strand: chain 'a' and resid 222 through 223 Processing sheet with id=CD7, first strand: chain 'a' and resid 280 through 282 Processing sheet with id=CD8, first strand: chain 'a' and resid 295 through 296 Processing sheet with id=CD9, first strand: chain 'a' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS a 333 " --> pdb=" O ALA a 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CD9 Processing sheet with id=CE1, first strand: chain 'a' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG a 342 " --> pdb=" O ASN a 353 " (cutoff:3.500A) Processing sheet with id=CE2, first strand: chain 'a' and resid 378 through 380 Processing sheet with id=CE3, first strand: chain 'a' and resid 458 through 459 Processing sheet with id=CE4, first strand: chain 'b' and resid 46 through 50 Processing sheet with id=CE5, first strand: chain 'b' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP b 515 " --> pdb=" O ILE b 148 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ILE b 148 " --> pdb=" O TRP b 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR b 517 " --> pdb=" O GLN b 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN b 146 " --> pdb=" O THR b 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG b 519 " --> pdb=" O LEU b 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU b 144 " --> pdb=" O ARG b 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR b 521 " --> pdb=" O GLU b 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS b 138 " --> pdb=" O LYS b 525 " (cutoff:3.500A) Processing sheet with id=CE6, first strand: chain 'b' and resid 265 through 266 Processing sheet with id=CE7, first strand: chain 'b' and resid 270 through 271 Processing sheet with id=CE8, first strand: chain 'b' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS b 138 " --> pdb=" O LYS b 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR b 521 " --> pdb=" O GLU b 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU b 144 " --> pdb=" O ARG b 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG b 519 " --> pdb=" O LEU b 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN b 146 " --> pdb=" O THR b 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR b 517 " --> pdb=" O GLN b 146 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ILE b 148 " --> pdb=" O TRP b 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP b 515 " --> pdb=" O ILE b 148 " (cutoff:3.500A) Processing sheet with id=CE9, first strand: chain 'b' and resid 206 through 208 Processing sheet with id=CF1, first strand: chain 'b' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR b 110 " --> pdb=" O TYR b 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR b 214 " --> pdb=" O THR b 110 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N TRP b 112 " --> pdb=" O PHE b 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR b 210 " --> pdb=" O LEU b 114 " (cutoff:3.500A) Processing sheet with id=CF2, first strand: chain 'b' and resid 76 through 79 removed outlier: 5.901A pdb=" N LEU b 490 " --> pdb=" O PRO b 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN b 485 " --> pdb=" O ASP b 182 " (cutoff:3.500A) Processing sheet with id=CF3, first strand: chain 'b' and resid 222 through 223 Processing sheet with id=CF4, first strand: chain 'b' and resid 280 through 282 Processing sheet with id=CF5, first strand: chain 'b' and resid 295 through 296 Processing sheet with id=CF6, first strand: chain 'b' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS b 333 " --> pdb=" O ALA b 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CF6 Processing sheet with id=CF7, first strand: chain 'b' and resid 458 through 459 Processing sheet with id=CF8, first strand: chain 'c' and resid 46 through 50 Processing sheet with id=CF9, first strand: chain 'c' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP c 515 " --> pdb=" O ILE c 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE c 148 " --> pdb=" O TRP c 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR c 517 " --> pdb=" O GLN c 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN c 146 " --> pdb=" O THR c 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG c 519 " --> pdb=" O LEU c 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU c 144 " --> pdb=" O ARG c 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR c 521 " --> pdb=" O GLU c 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS c 138 " --> pdb=" O LYS c 525 " (cutoff:3.500A) Processing sheet with id=CG1, first strand: chain 'c' and resid 265 through 266 Processing sheet with id=CG2, first strand: chain 'c' and resid 270 through 271 Processing sheet with id=CG3, first strand: chain 'c' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS c 138 " --> pdb=" O LYS c 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR c 521 " --> pdb=" O GLU c 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU c 144 " --> pdb=" O ARG c 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG c 519 " --> pdb=" O LEU c 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN c 146 " --> pdb=" O THR c 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR c 517 " --> pdb=" O GLN c 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE c 148 " --> pdb=" O TRP c 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP c 515 " --> pdb=" O ILE c 148 " (cutoff:3.500A) Processing sheet with id=CG4, first strand: chain 'c' and resid 206 through 208 Processing sheet with id=CG5, first strand: chain 'c' and resid 76 through 79 removed outlier: 7.187A pdb=" N THR c 110 " --> pdb=" O TYR c 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR c 214 " --> pdb=" O THR c 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP c 112 " --> pdb=" O PHE c 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR c 210 " --> pdb=" O LEU c 114 " (cutoff:3.500A) Processing sheet with id=CG6, first strand: chain 'c' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU c 490 " --> pdb=" O PRO c 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN c 485 " --> pdb=" O ASP c 182 " (cutoff:3.500A) Processing sheet with id=CG7, first strand: chain 'c' and resid 222 through 223 Processing sheet with id=CG8, first strand: chain 'c' and resid 280 through 282 Processing sheet with id=CG9, first strand: chain 'c' and resid 295 through 296 Processing sheet with id=CH1, first strand: chain 'c' and resid 314 through 316 Processing sheet with id=CH2, first strand: chain 'c' and resid 333 through 334 removed outlier: 6.586A pdb=" N HIS c 333 " --> pdb=" O ALA c 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CH2 Processing sheet with id=CH3, first strand: chain 'c' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG c 342 " --> pdb=" O ASN c 353 " (cutoff:3.500A) Processing sheet with id=CH4, first strand: chain 'c' and resid 378 through 380 Processing sheet with id=CH5, first strand: chain 'c' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG d 342 " --> pdb=" O ASN d 353 " (cutoff:3.500A) Processing sheet with id=CH6, first strand: chain 'c' and resid 458 through 459 Processing sheet with id=CH7, first strand: chain 'd' and resid 46 through 50 Processing sheet with id=CH8, first strand: chain 'd' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP d 515 " --> pdb=" O ILE d 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE d 148 " --> pdb=" O TRP d 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR d 517 " --> pdb=" O GLN d 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN d 146 " --> pdb=" O THR d 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG d 519 " --> pdb=" O LEU d 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU d 144 " --> pdb=" O ARG d 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR d 521 " --> pdb=" O GLU d 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS d 138 " --> pdb=" O LYS d 525 " (cutoff:3.500A) Processing sheet with id=CH9, first strand: chain 'd' and resid 265 through 266 Processing sheet with id=CI1, first strand: chain 'd' and resid 270 through 271 Processing sheet with id=CI2, first strand: chain 'd' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS d 138 " --> pdb=" O LYS d 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR d 521 " --> pdb=" O GLU d 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU d 144 " --> pdb=" O ARG d 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG d 519 " --> pdb=" O LEU d 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN d 146 " --> pdb=" O THR d 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR d 517 " --> pdb=" O GLN d 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE d 148 " --> pdb=" O TRP d 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP d 515 " --> pdb=" O ILE d 148 " (cutoff:3.500A) Processing sheet with id=CI3, first strand: chain 'd' and resid 206 through 208 Processing sheet with id=CI4, first strand: chain 'd' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR d 110 " --> pdb=" O TYR d 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR d 214 " --> pdb=" O THR d 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP d 112 " --> pdb=" O PHE d 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR d 210 " --> pdb=" O LEU d 114 " (cutoff:3.500A) Processing sheet with id=CI5, first strand: chain 'd' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU d 490 " --> pdb=" O PRO d 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN d 485 " --> pdb=" O ASP d 182 " (cutoff:3.500A) Processing sheet with id=CI6, first strand: chain 'd' and resid 222 through 223 Processing sheet with id=CI7, first strand: chain 'd' and resid 280 through 282 Processing sheet with id=CI8, first strand: chain 'd' and resid 295 through 296 Processing sheet with id=CI9, first strand: chain 'd' and resid 314 through 316 Processing sheet with id=CJ1, first strand: chain 'd' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS d 333 " --> pdb=" O ALA d 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CJ1 Processing sheet with id=CJ2, first strand: chain 'd' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG e 342 " --> pdb=" O ASN e 353 " (cutoff:3.500A) Processing sheet with id=CJ3, first strand: chain 'd' and resid 458 through 459 Processing sheet with id=CJ4, first strand: chain 'e' and resid 46 through 50 Processing sheet with id=CJ5, first strand: chain 'e' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP e 515 " --> pdb=" O ILE e 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE e 148 " --> pdb=" O TRP e 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR e 517 " --> pdb=" O GLN e 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN e 146 " --> pdb=" O THR e 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG e 519 " --> pdb=" O LEU e 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU e 144 " --> pdb=" O ARG e 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR e 521 " --> pdb=" O GLU e 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS e 138 " --> pdb=" O LYS e 525 " (cutoff:3.500A) Processing sheet with id=CJ6, first strand: chain 'e' and resid 265 through 266 Processing sheet with id=CJ7, first strand: chain 'e' and resid 270 through 271 Processing sheet with id=CJ8, first strand: chain 'e' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS e 138 " --> pdb=" O LYS e 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR e 521 " --> pdb=" O GLU e 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU e 144 " --> pdb=" O ARG e 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG e 519 " --> pdb=" O LEU e 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN e 146 " --> pdb=" O THR e 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR e 517 " --> pdb=" O GLN e 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE e 148 " --> pdb=" O TRP e 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP e 515 " --> pdb=" O ILE e 148 " (cutoff:3.500A) Processing sheet with id=CJ9, first strand: chain 'e' and resid 206 through 208 Processing sheet with id=CK1, first strand: chain 'e' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR e 110 " --> pdb=" O TYR e 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR e 214 " --> pdb=" O THR e 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP e 112 " --> pdb=" O PHE e 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR e 210 " --> pdb=" O LEU e 114 " (cutoff:3.500A) Processing sheet with id=CK2, first strand: chain 'e' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU e 490 " --> pdb=" O PRO e 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN e 485 " --> pdb=" O ASP e 182 " (cutoff:3.500A) Processing sheet with id=CK3, first strand: chain 'e' and resid 222 through 223 Processing sheet with id=CK4, first strand: chain 'e' and resid 280 through 282 Processing sheet with id=CK5, first strand: chain 'e' and resid 295 through 296 Processing sheet with id=CK6, first strand: chain 'e' and resid 333 through 334 removed outlier: 6.588A pdb=" N HIS e 333 " --> pdb=" O ALA e 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CK6 Processing sheet with id=CK7, first strand: chain 'e' and resid 458 through 459 Processing sheet with id=CK8, first strand: chain 'f' and resid 46 through 50 Processing sheet with id=CK9, first strand: chain 'f' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP f 515 " --> pdb=" O ILE f 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE f 148 " --> pdb=" O TRP f 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR f 517 " --> pdb=" O GLN f 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN f 146 " --> pdb=" O THR f 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG f 519 " --> pdb=" O LEU f 144 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU f 144 " --> pdb=" O ARG f 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR f 521 " --> pdb=" O GLU f 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS f 138 " --> pdb=" O LYS f 525 " (cutoff:3.500A) Processing sheet with id=CL1, first strand: chain 'f' and resid 265 through 266 Processing sheet with id=CL2, first strand: chain 'f' and resid 270 through 271 Processing sheet with id=CL3, first strand: chain 'f' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS f 138 " --> pdb=" O LYS f 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR f 521 " --> pdb=" O GLU f 142 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU f 144 " --> pdb=" O ARG f 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG f 519 " --> pdb=" O LEU f 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN f 146 " --> pdb=" O THR f 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR f 517 " --> pdb=" O GLN f 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE f 148 " --> pdb=" O TRP f 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP f 515 " --> pdb=" O ILE f 148 " (cutoff:3.500A) Processing sheet with id=CL4, first strand: chain 'f' and resid 206 through 208 Processing sheet with id=CL5, first strand: chain 'f' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR f 110 " --> pdb=" O TYR f 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR f 214 " --> pdb=" O THR f 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP f 112 " --> pdb=" O PHE f 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR f 210 " --> pdb=" O LEU f 114 " (cutoff:3.500A) Processing sheet with id=CL6, first strand: chain 'f' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU f 490 " --> pdb=" O PRO f 111 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLN f 485 " --> pdb=" O ASP f 182 " (cutoff:3.500A) Processing sheet with id=CL7, first strand: chain 'f' and resid 222 through 223 Processing sheet with id=CL8, first strand: chain 'f' and resid 280 through 282 Processing sheet with id=CL9, first strand: chain 'f' and resid 295 through 296 Processing sheet with id=CM1, first strand: chain 'f' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS f 333 " --> pdb=" O ALA f 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CM1 Processing sheet with id=CM2, first strand: chain 'f' and resid 458 through 459 Processing sheet with id=CM3, first strand: chain 'g' and resid 46 through 50 Processing sheet with id=CM4, first strand: chain 'g' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP g 515 " --> pdb=" O ILE g 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE g 148 " --> pdb=" O TRP g 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR g 517 " --> pdb=" O GLN g 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN g 146 " --> pdb=" O THR g 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG g 519 " --> pdb=" O LEU g 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU g 144 " --> pdb=" O ARG g 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR g 521 " --> pdb=" O GLU g 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS g 138 " --> pdb=" O LYS g 525 " (cutoff:3.500A) Processing sheet with id=CM5, first strand: chain 'g' and resid 265 through 266 Processing sheet with id=CM6, first strand: chain 'g' and resid 270 through 271 Processing sheet with id=CM7, first strand: chain 'g' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS g 138 " --> pdb=" O LYS g 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR g 521 " --> pdb=" O GLU g 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU g 144 " --> pdb=" O ARG g 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG g 519 " --> pdb=" O LEU g 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN g 146 " --> pdb=" O THR g 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR g 517 " --> pdb=" O GLN g 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE g 148 " --> pdb=" O TRP g 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP g 515 " --> pdb=" O ILE g 148 " (cutoff:3.500A) Processing sheet with id=CM8, first strand: chain 'g' and resid 206 through 208 Processing sheet with id=CM9, first strand: chain 'g' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR g 110 " --> pdb=" O TYR g 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR g 214 " --> pdb=" O THR g 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP g 112 " --> pdb=" O PHE g 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR g 210 " --> pdb=" O LEU g 114 " (cutoff:3.500A) Processing sheet with id=CN1, first strand: chain 'g' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU g 490 " --> pdb=" O PRO g 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN g 485 " --> pdb=" O ASP g 182 " (cutoff:3.500A) Processing sheet with id=CN2, first strand: chain 'g' and resid 222 through 223 Processing sheet with id=CN3, first strand: chain 'g' and resid 280 through 282 Processing sheet with id=CN4, first strand: chain 'g' and resid 295 through 296 Processing sheet with id=CN5, first strand: chain 'g' and resid 314 through 316 Processing sheet with id=CN6, first strand: chain 'g' and resid 333 through 334 removed outlier: 6.588A pdb=" N HIS g 333 " --> pdb=" O ALA g 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CN6 Processing sheet with id=CN7, first strand: chain 'g' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG h 342 " --> pdb=" O ASN h 353 " (cutoff:3.500A) Processing sheet with id=CN8, first strand: chain 'g' and resid 458 through 459 Processing sheet with id=CN9, first strand: chain 'h' and resid 46 through 50 Processing sheet with id=CO1, first strand: chain 'h' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP h 515 " --> pdb=" O ILE h 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE h 148 " --> pdb=" O TRP h 515 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N THR h 517 " --> pdb=" O GLN h 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN h 146 " --> pdb=" O THR h 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG h 519 " --> pdb=" O LEU h 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU h 144 " --> pdb=" O ARG h 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR h 521 " --> pdb=" O GLU h 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS h 138 " --> pdb=" O LYS h 525 " (cutoff:3.500A) Processing sheet with id=CO2, first strand: chain 'h' and resid 265 through 266 Processing sheet with id=CO3, first strand: chain 'h' and resid 270 through 271 Processing sheet with id=CO4, first strand: chain 'h' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS h 138 " --> pdb=" O LYS h 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR h 521 " --> pdb=" O GLU h 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU h 144 " --> pdb=" O ARG h 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG h 519 " --> pdb=" O LEU h 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN h 146 " --> pdb=" O THR h 517 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N THR h 517 " --> pdb=" O GLN h 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE h 148 " --> pdb=" O TRP h 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP h 515 " --> pdb=" O ILE h 148 " (cutoff:3.500A) Processing sheet with id=CO5, first strand: chain 'h' and resid 206 through 208 Processing sheet with id=CO6, first strand: chain 'h' and resid 76 through 79 removed outlier: 7.187A pdb=" N THR h 110 " --> pdb=" O TYR h 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR h 214 " --> pdb=" O THR h 110 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP h 112 " --> pdb=" O PHE h 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR h 210 " --> pdb=" O LEU h 114 " (cutoff:3.500A) Processing sheet with id=CO7, first strand: chain 'h' and resid 76 through 79 removed outlier: 5.903A pdb=" N LEU h 490 " --> pdb=" O PRO h 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN h 485 " --> pdb=" O ASP h 182 " (cutoff:3.500A) Processing sheet with id=CO8, first strand: chain 'h' and resid 222 through 223 Processing sheet with id=CO9, first strand: chain 'h' and resid 280 through 282 Processing sheet with id=CP1, first strand: chain 'h' and resid 295 through 296 Processing sheet with id=CP2, first strand: chain 'h' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS h 333 " --> pdb=" O ALA h 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CP2 Processing sheet with id=CP3, first strand: chain 'h' and resid 458 through 459 Processing sheet with id=CP4, first strand: chain 'i' and resid 46 through 50 Processing sheet with id=CP5, first strand: chain 'i' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP i 515 " --> pdb=" O ILE i 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE i 148 " --> pdb=" O TRP i 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR i 517 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN i 146 " --> pdb=" O THR i 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG i 519 " --> pdb=" O LEU i 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU i 144 " --> pdb=" O ARG i 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR i 521 " --> pdb=" O GLU i 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS i 138 " --> pdb=" O LYS i 525 " (cutoff:3.500A) Processing sheet with id=CP6, first strand: chain 'i' and resid 265 through 266 Processing sheet with id=CP7, first strand: chain 'i' and resid 270 through 271 Processing sheet with id=CP8, first strand: chain 'i' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS i 138 " --> pdb=" O LYS i 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR i 521 " --> pdb=" O GLU i 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU i 144 " --> pdb=" O ARG i 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG i 519 " --> pdb=" O LEU i 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN i 146 " --> pdb=" O THR i 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR i 517 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE i 148 " --> pdb=" O TRP i 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP i 515 " --> pdb=" O ILE i 148 " (cutoff:3.500A) Processing sheet with id=CP9, first strand: chain 'i' and resid 206 through 208 Processing sheet with id=CQ1, first strand: chain 'i' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR i 110 " --> pdb=" O TYR i 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR i 214 " --> pdb=" O THR i 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP i 112 " --> pdb=" O PHE i 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR i 210 " --> pdb=" O LEU i 114 " (cutoff:3.500A) Processing sheet with id=CQ2, first strand: chain 'i' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU i 490 " --> pdb=" O PRO i 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN i 485 " --> pdb=" O ASP i 182 " (cutoff:3.500A) Processing sheet with id=CQ3, first strand: chain 'i' and resid 222 through 223 Processing sheet with id=CQ4, first strand: chain 'i' and resid 280 through 282 Processing sheet with id=CQ5, first strand: chain 'i' and resid 295 through 296 Processing sheet with id=CQ6, first strand: chain 'i' and resid 314 through 316 Processing sheet with id=CQ7, first strand: chain 'i' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS i 333 " --> pdb=" O ALA i 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CQ7 Processing sheet with id=CQ8, first strand: chain 'i' and resid 430 through 431 removed outlier: 4.520A pdb=" N ARG j 342 " --> pdb=" O ASN j 353 " (cutoff:3.500A) Processing sheet with id=CQ9, first strand: chain 'i' and resid 458 through 459 Processing sheet with id=CR1, first strand: chain 'j' and resid 46 through 50 Processing sheet with id=CR2, first strand: chain 'j' and resid 166 through 171 removed outlier: 6.580A pdb=" N TRP j 515 " --> pdb=" O ILE j 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE j 148 " --> pdb=" O TRP j 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR j 517 " --> pdb=" O GLN j 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN j 146 " --> pdb=" O THR j 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG j 519 " --> pdb=" O LEU j 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU j 144 " --> pdb=" O ARG j 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR j 521 " --> pdb=" O GLU j 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS j 138 " --> pdb=" O LYS j 525 " (cutoff:3.500A) Processing sheet with id=CR3, first strand: chain 'j' and resid 265 through 266 Processing sheet with id=CR4, first strand: chain 'j' and resid 270 through 271 Processing sheet with id=CR5, first strand: chain 'j' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS j 138 " --> pdb=" O LYS j 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR j 521 " --> pdb=" O GLU j 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU j 144 " --> pdb=" O ARG j 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG j 519 " --> pdb=" O LEU j 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN j 146 " --> pdb=" O THR j 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR j 517 " --> pdb=" O GLN j 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE j 148 " --> pdb=" O TRP j 515 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N TRP j 515 " --> pdb=" O ILE j 148 " (cutoff:3.500A) Processing sheet with id=CR6, first strand: chain 'j' and resid 206 through 208 Processing sheet with id=CR7, first strand: chain 'j' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR j 110 " --> pdb=" O TYR j 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR j 214 " --> pdb=" O THR j 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP j 112 " --> pdb=" O PHE j 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR j 210 " --> pdb=" O LEU j 114 " (cutoff:3.500A) Processing sheet with id=CR8, first strand: chain 'j' and resid 76 through 79 removed outlier: 5.901A pdb=" N LEU j 490 " --> pdb=" O PRO j 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN j 485 " --> pdb=" O ASP j 182 " (cutoff:3.500A) Processing sheet with id=CR9, first strand: chain 'j' and resid 222 through 223 Processing sheet with id=CS1, first strand: chain 'j' and resid 280 through 282 Processing sheet with id=CS2, first strand: chain 'j' and resid 295 through 296 Processing sheet with id=CS3, first strand: chain 'j' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS j 333 " --> pdb=" O ALA j 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CS3 Processing sheet with id=CS4, first strand: chain 'j' and resid 458 through 459 Processing sheet with id=CS5, first strand: chain 'k' and resid 46 through 50 Processing sheet with id=CS6, first strand: chain 'k' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP k 515 " --> pdb=" O ILE k 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE k 148 " --> pdb=" O TRP k 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR k 517 " --> pdb=" O GLN k 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN k 146 " --> pdb=" O THR k 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG k 519 " --> pdb=" O LEU k 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU k 144 " --> pdb=" O ARG k 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR k 521 " --> pdb=" O GLU k 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS k 138 " --> pdb=" O LYS k 525 " (cutoff:3.500A) Processing sheet with id=CS7, first strand: chain 'k' and resid 265 through 266 Processing sheet with id=CS8, first strand: chain 'k' and resid 270 through 271 Processing sheet with id=CS9, first strand: chain 'k' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS k 138 " --> pdb=" O LYS k 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR k 521 " --> pdb=" O GLU k 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU k 144 " --> pdb=" O ARG k 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG k 519 " --> pdb=" O LEU k 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN k 146 " --> pdb=" O THR k 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR k 517 " --> pdb=" O GLN k 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE k 148 " --> pdb=" O TRP k 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP k 515 " --> pdb=" O ILE k 148 " (cutoff:3.500A) Processing sheet with id=CT1, first strand: chain 'k' and resid 206 through 208 Processing sheet with id=CT2, first strand: chain 'k' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR k 110 " --> pdb=" O TYR k 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR k 214 " --> pdb=" O THR k 110 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N TRP k 112 " --> pdb=" O PHE k 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR k 210 " --> pdb=" O LEU k 114 " (cutoff:3.500A) Processing sheet with id=CT3, first strand: chain 'k' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU k 490 " --> pdb=" O PRO k 111 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLN k 485 " --> pdb=" O ASP k 182 " (cutoff:3.500A) Processing sheet with id=CT4, first strand: chain 'k' and resid 222 through 223 Processing sheet with id=CT5, first strand: chain 'k' and resid 280 through 282 Processing sheet with id=CT6, first strand: chain 'k' and resid 295 through 296 Processing sheet with id=CT7, first strand: chain 'k' and resid 314 through 316 Processing sheet with id=CT8, first strand: chain 'k' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS k 333 " --> pdb=" O ALA k 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CT8 Processing sheet with id=CT9, first strand: chain 'k' and resid 351 through 353 removed outlier: 4.522A pdb=" N ARG k 342 " --> pdb=" O ASN k 353 " (cutoff:3.500A) Processing sheet with id=CU1, first strand: chain 'k' and resid 378 through 380 Processing sheet with id=CU2, first strand: chain 'k' and resid 430 through 431 removed outlier: 4.520A pdb=" N ARG l 342 " --> pdb=" O ASN l 353 " (cutoff:3.500A) Processing sheet with id=CU3, first strand: chain 'k' and resid 458 through 459 Processing sheet with id=CU4, first strand: chain 'l' and resid 46 through 50 Processing sheet with id=CU5, first strand: chain 'l' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP l 515 " --> pdb=" O ILE l 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE l 148 " --> pdb=" O TRP l 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR l 517 " --> pdb=" O GLN l 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN l 146 " --> pdb=" O THR l 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG l 519 " --> pdb=" O LEU l 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU l 144 " --> pdb=" O ARG l 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR l 521 " --> pdb=" O GLU l 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS l 138 " --> pdb=" O LYS l 525 " (cutoff:3.500A) Processing sheet with id=CU6, first strand: chain 'l' and resid 265 through 266 Processing sheet with id=CU7, first strand: chain 'l' and resid 270 through 271 Processing sheet with id=CU8, first strand: chain 'l' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS l 138 " --> pdb=" O LYS l 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR l 521 " --> pdb=" O GLU l 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU l 144 " --> pdb=" O ARG l 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG l 519 " --> pdb=" O LEU l 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN l 146 " --> pdb=" O THR l 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR l 517 " --> pdb=" O GLN l 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE l 148 " --> pdb=" O TRP l 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP l 515 " --> pdb=" O ILE l 148 " (cutoff:3.500A) Processing sheet with id=CU9, first strand: chain 'l' and resid 206 through 208 Processing sheet with id=CV1, first strand: chain 'l' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR l 110 " --> pdb=" O TYR l 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR l 214 " --> pdb=" O THR l 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP l 112 " --> pdb=" O PHE l 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR l 210 " --> pdb=" O LEU l 114 " (cutoff:3.500A) Processing sheet with id=CV2, first strand: chain 'l' and resid 76 through 79 removed outlier: 5.901A pdb=" N LEU l 490 " --> pdb=" O PRO l 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN l 485 " --> pdb=" O ASP l 182 " (cutoff:3.500A) Processing sheet with id=CV3, first strand: chain 'l' and resid 222 through 223 Processing sheet with id=CV4, first strand: chain 'l' and resid 280 through 282 Processing sheet with id=CV5, first strand: chain 'l' and resid 295 through 296 Processing sheet with id=CV6, first strand: chain 'l' and resid 314 through 316 Processing sheet with id=CV7, first strand: chain 'l' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS l 333 " --> pdb=" O ALA l 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CV7 Processing sheet with id=CV8, first strand: chain 'l' and resid 430 through 431 removed outlier: 4.520A pdb=" N ARG m 342 " --> pdb=" O ASN m 353 " (cutoff:3.500A) Processing sheet with id=CV9, first strand: chain 'l' and resid 458 through 459 Processing sheet with id=CW1, first strand: chain 'm' and resid 46 through 50 Processing sheet with id=CW2, first strand: chain 'm' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP m 515 " --> pdb=" O ILE m 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE m 148 " --> pdb=" O TRP m 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR m 517 " --> pdb=" O GLN m 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN m 146 " --> pdb=" O THR m 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG m 519 " --> pdb=" O LEU m 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU m 144 " --> pdb=" O ARG m 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR m 521 " --> pdb=" O GLU m 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS m 138 " --> pdb=" O LYS m 525 " (cutoff:3.500A) Processing sheet with id=CW3, first strand: chain 'm' and resid 265 through 266 Processing sheet with id=CW4, first strand: chain 'm' and resid 270 through 271 Processing sheet with id=CW5, first strand: chain 'm' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS m 138 " --> pdb=" O LYS m 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR m 521 " --> pdb=" O GLU m 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU m 144 " --> pdb=" O ARG m 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG m 519 " --> pdb=" O LEU m 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN m 146 " --> pdb=" O THR m 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR m 517 " --> pdb=" O GLN m 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE m 148 " --> pdb=" O TRP m 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP m 515 " --> pdb=" O ILE m 148 " (cutoff:3.500A) Processing sheet with id=CW6, first strand: chain 'm' and resid 206 through 208 Processing sheet with id=CW7, first strand: chain 'm' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR m 110 " --> pdb=" O TYR m 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR m 214 " --> pdb=" O THR m 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP m 112 " --> pdb=" O PHE m 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR m 210 " --> pdb=" O LEU m 114 " (cutoff:3.500A) Processing sheet with id=CW8, first strand: chain 'm' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU m 490 " --> pdb=" O PRO m 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN m 485 " --> pdb=" O ASP m 182 " (cutoff:3.500A) Processing sheet with id=CW9, first strand: chain 'm' and resid 222 through 223 Processing sheet with id=CX1, first strand: chain 'm' and resid 280 through 282 Processing sheet with id=CX2, first strand: chain 'm' and resid 295 through 296 Processing sheet with id=CX3, first strand: chain 'm' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS m 333 " --> pdb=" O ALA m 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CX3 Processing sheet with id=CX4, first strand: chain 'm' and resid 458 through 459 Processing sheet with id=CX5, first strand: chain 'n' and resid 46 through 50 Processing sheet with id=CX6, first strand: chain 'n' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP n 515 " --> pdb=" O ILE n 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE n 148 " --> pdb=" O TRP n 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR n 517 " --> pdb=" O GLN n 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN n 146 " --> pdb=" O THR n 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG n 519 " --> pdb=" O LEU n 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU n 144 " --> pdb=" O ARG n 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR n 521 " --> pdb=" O GLU n 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS n 138 " --> pdb=" O LYS n 525 " (cutoff:3.500A) Processing sheet with id=CX7, first strand: chain 'n' and resid 265 through 266 Processing sheet with id=CX8, first strand: chain 'n' and resid 270 through 271 Processing sheet with id=CX9, first strand: chain 'n' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS n 138 " --> pdb=" O LYS n 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR n 521 " --> pdb=" O GLU n 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU n 144 " --> pdb=" O ARG n 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG n 519 " --> pdb=" O LEU n 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN n 146 " --> pdb=" O THR n 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR n 517 " --> pdb=" O GLN n 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE n 148 " --> pdb=" O TRP n 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP n 515 " --> pdb=" O ILE n 148 " (cutoff:3.500A) Processing sheet with id=CY1, first strand: chain 'n' and resid 206 through 208 Processing sheet with id=CY2, first strand: chain 'n' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR n 110 " --> pdb=" O TYR n 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR n 214 " --> pdb=" O THR n 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP n 112 " --> pdb=" O PHE n 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR n 210 " --> pdb=" O LEU n 114 " (cutoff:3.500A) Processing sheet with id=CY3, first strand: chain 'n' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU n 490 " --> pdb=" O PRO n 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN n 485 " --> pdb=" O ASP n 182 " (cutoff:3.500A) Processing sheet with id=CY4, first strand: chain 'n' and resid 222 through 223 Processing sheet with id=CY5, first strand: chain 'n' and resid 280 through 282 Processing sheet with id=CY6, first strand: chain 'n' and resid 295 through 296 Processing sheet with id=CY7, first strand: chain 'n' and resid 314 through 316 Processing sheet with id=CY8, first strand: chain 'n' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS n 333 " --> pdb=" O ALA n 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=CY8 Processing sheet with id=CY9, first strand: chain 'n' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG n 342 " --> pdb=" O ASN n 353 " (cutoff:3.500A) Processing sheet with id=CZ1, first strand: chain 'n' and resid 378 through 380 Processing sheet with id=CZ2, first strand: chain 'n' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG o 342 " --> pdb=" O ASN o 353 " (cutoff:3.500A) Processing sheet with id=CZ3, first strand: chain 'n' and resid 458 through 459 Processing sheet with id=CZ4, first strand: chain 'o' and resid 46 through 50 Processing sheet with id=CZ5, first strand: chain 'o' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP o 515 " --> pdb=" O ILE o 148 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ILE o 148 " --> pdb=" O TRP o 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR o 517 " --> pdb=" O GLN o 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN o 146 " --> pdb=" O THR o 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG o 519 " --> pdb=" O LEU o 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU o 144 " --> pdb=" O ARG o 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR o 521 " --> pdb=" O GLU o 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS o 138 " --> pdb=" O LYS o 525 " (cutoff:3.500A) Processing sheet with id=CZ6, first strand: chain 'o' and resid 265 through 266 Processing sheet with id=CZ7, first strand: chain 'o' and resid 270 through 271 Processing sheet with id=CZ8, first strand: chain 'o' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS o 138 " --> pdb=" O LYS o 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR o 521 " --> pdb=" O GLU o 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU o 144 " --> pdb=" O ARG o 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG o 519 " --> pdb=" O LEU o 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN o 146 " --> pdb=" O THR o 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR o 517 " --> pdb=" O GLN o 146 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ILE o 148 " --> pdb=" O TRP o 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP o 515 " --> pdb=" O ILE o 148 " (cutoff:3.500A) Processing sheet with id=CZ9, first strand: chain 'o' and resid 206 through 208 Processing sheet with id=DA1, first strand: chain 'o' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR o 110 " --> pdb=" O TYR o 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR o 214 " --> pdb=" O THR o 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP o 112 " --> pdb=" O PHE o 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR o 210 " --> pdb=" O LEU o 114 " (cutoff:3.500A) Processing sheet with id=DA2, first strand: chain 'o' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU o 490 " --> pdb=" O PRO o 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN o 485 " --> pdb=" O ASP o 182 " (cutoff:3.500A) Processing sheet with id=DA3, first strand: chain 'o' and resid 222 through 223 Processing sheet with id=DA4, first strand: chain 'o' and resid 280 through 282 Processing sheet with id=DA5, first strand: chain 'o' and resid 295 through 296 Processing sheet with id=DA6, first strand: chain 'o' and resid 314 through 316 Processing sheet with id=DA7, first strand: chain 'o' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS o 333 " --> pdb=" O ALA o 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DA7 Processing sheet with id=DA8, first strand: chain 'o' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG p 342 " --> pdb=" O ASN p 353 " (cutoff:3.500A) Processing sheet with id=DA9, first strand: chain 'o' and resid 458 through 459 Processing sheet with id=DB1, first strand: chain 'p' and resid 46 through 50 Processing sheet with id=DB2, first strand: chain 'p' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP p 515 " --> pdb=" O ILE p 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE p 148 " --> pdb=" O TRP p 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR p 517 " --> pdb=" O GLN p 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN p 146 " --> pdb=" O THR p 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG p 519 " --> pdb=" O LEU p 144 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU p 144 " --> pdb=" O ARG p 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR p 521 " --> pdb=" O GLU p 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS p 138 " --> pdb=" O LYS p 525 " (cutoff:3.500A) Processing sheet with id=DB3, first strand: chain 'p' and resid 265 through 266 Processing sheet with id=DB4, first strand: chain 'p' and resid 270 through 271 Processing sheet with id=DB5, first strand: chain 'p' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS p 138 " --> pdb=" O LYS p 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR p 521 " --> pdb=" O GLU p 142 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU p 144 " --> pdb=" O ARG p 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG p 519 " --> pdb=" O LEU p 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN p 146 " --> pdb=" O THR p 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR p 517 " --> pdb=" O GLN p 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE p 148 " --> pdb=" O TRP p 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP p 515 " --> pdb=" O ILE p 148 " (cutoff:3.500A) Processing sheet with id=DB6, first strand: chain 'p' and resid 206 through 208 Processing sheet with id=DB7, first strand: chain 'p' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR p 110 " --> pdb=" O TYR p 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR p 214 " --> pdb=" O THR p 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP p 112 " --> pdb=" O PHE p 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR p 210 " --> pdb=" O LEU p 114 " (cutoff:3.500A) Processing sheet with id=DB8, first strand: chain 'p' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU p 490 " --> pdb=" O PRO p 111 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLN p 485 " --> pdb=" O ASP p 182 " (cutoff:3.500A) Processing sheet with id=DB9, first strand: chain 'p' and resid 222 through 223 Processing sheet with id=DC1, first strand: chain 'p' and resid 280 through 282 Processing sheet with id=DC2, first strand: chain 'p' and resid 295 through 296 Processing sheet with id=DC3, first strand: chain 'p' and resid 333 through 334 removed outlier: 6.588A pdb=" N HIS p 333 " --> pdb=" O ALA p 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DC3 Processing sheet with id=DC4, first strand: chain 'p' and resid 458 through 459 Processing sheet with id=DC5, first strand: chain 'q' and resid 46 through 50 Processing sheet with id=DC6, first strand: chain 'q' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP q 515 " --> pdb=" O ILE q 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE q 148 " --> pdb=" O TRP q 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR q 517 " --> pdb=" O GLN q 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN q 146 " --> pdb=" O THR q 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG q 519 " --> pdb=" O LEU q 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU q 144 " --> pdb=" O ARG q 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR q 521 " --> pdb=" O GLU q 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS q 138 " --> pdb=" O LYS q 525 " (cutoff:3.500A) Processing sheet with id=DC7, first strand: chain 'q' and resid 265 through 266 Processing sheet with id=DC8, first strand: chain 'q' and resid 270 through 271 Processing sheet with id=DC9, first strand: chain 'q' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS q 138 " --> pdb=" O LYS q 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR q 521 " --> pdb=" O GLU q 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU q 144 " --> pdb=" O ARG q 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG q 519 " --> pdb=" O LEU q 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN q 146 " --> pdb=" O THR q 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR q 517 " --> pdb=" O GLN q 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE q 148 " --> pdb=" O TRP q 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP q 515 " --> pdb=" O ILE q 148 " (cutoff:3.500A) Processing sheet with id=DD1, first strand: chain 'q' and resid 206 through 208 Processing sheet with id=DD2, first strand: chain 'q' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR q 110 " --> pdb=" O TYR q 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR q 214 " --> pdb=" O THR q 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP q 112 " --> pdb=" O PHE q 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR q 210 " --> pdb=" O LEU q 114 " (cutoff:3.500A) Processing sheet with id=DD3, first strand: chain 'q' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU q 490 " --> pdb=" O PRO q 111 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLN q 485 " --> pdb=" O ASP q 182 " (cutoff:3.500A) Processing sheet with id=DD4, first strand: chain 'q' and resid 222 through 223 Processing sheet with id=DD5, first strand: chain 'q' and resid 280 through 282 Processing sheet with id=DD6, first strand: chain 'q' and resid 295 through 296 Processing sheet with id=DD7, first strand: chain 'q' and resid 314 through 316 Processing sheet with id=DD8, first strand: chain 'q' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS q 333 " --> pdb=" O ALA q 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DD8 Processing sheet with id=DD9, first strand: chain 'q' and resid 351 through 353 removed outlier: 4.522A pdb=" N ARG q 342 " --> pdb=" O ASN q 353 " (cutoff:3.500A) Processing sheet with id=DE1, first strand: chain 'q' and resid 378 through 380 Processing sheet with id=DE2, first strand: chain 'q' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG r 342 " --> pdb=" O ASN r 353 " (cutoff:3.500A) Processing sheet with id=DE3, first strand: chain 'q' and resid 458 through 459 Processing sheet with id=DE4, first strand: chain 'r' and resid 46 through 50 Processing sheet with id=DE5, first strand: chain 'r' and resid 166 through 171 removed outlier: 6.580A pdb=" N TRP r 515 " --> pdb=" O ILE r 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE r 148 " --> pdb=" O TRP r 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR r 517 " --> pdb=" O GLN r 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN r 146 " --> pdb=" O THR r 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG r 519 " --> pdb=" O LEU r 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU r 144 " --> pdb=" O ARG r 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR r 521 " --> pdb=" O GLU r 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS r 138 " --> pdb=" O LYS r 525 " (cutoff:3.500A) Processing sheet with id=DE6, first strand: chain 'r' and resid 265 through 266 Processing sheet with id=DE7, first strand: chain 'r' and resid 270 through 271 Processing sheet with id=DE8, first strand: chain 'r' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS r 138 " --> pdb=" O LYS r 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR r 521 " --> pdb=" O GLU r 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU r 144 " --> pdb=" O ARG r 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG r 519 " --> pdb=" O LEU r 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN r 146 " --> pdb=" O THR r 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR r 517 " --> pdb=" O GLN r 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE r 148 " --> pdb=" O TRP r 515 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N TRP r 515 " --> pdb=" O ILE r 148 " (cutoff:3.500A) Processing sheet with id=DE9, first strand: chain 'r' and resid 206 through 208 Processing sheet with id=DF1, first strand: chain 'r' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR r 110 " --> pdb=" O TYR r 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR r 214 " --> pdb=" O THR r 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP r 112 " --> pdb=" O PHE r 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR r 210 " --> pdb=" O LEU r 114 " (cutoff:3.500A) Processing sheet with id=DF2, first strand: chain 'r' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU r 490 " --> pdb=" O PRO r 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN r 485 " --> pdb=" O ASP r 182 " (cutoff:3.500A) Processing sheet with id=DF3, first strand: chain 'r' and resid 222 through 223 Processing sheet with id=DF4, first strand: chain 'r' and resid 280 through 282 Processing sheet with id=DF5, first strand: chain 'r' and resid 295 through 296 Processing sheet with id=DF6, first strand: chain 'r' and resid 314 through 316 Processing sheet with id=DF7, first strand: chain 'r' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS r 333 " --> pdb=" O ALA r 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DF7 Processing sheet with id=DF8, first strand: chain 'r' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG s 342 " --> pdb=" O ASN s 353 " (cutoff:3.500A) Processing sheet with id=DF9, first strand: chain 'r' and resid 458 through 459 Processing sheet with id=DG1, first strand: chain 's' and resid 46 through 50 Processing sheet with id=DG2, first strand: chain 's' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP s 515 " --> pdb=" O ILE s 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE s 148 " --> pdb=" O TRP s 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR s 517 " --> pdb=" O GLN s 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN s 146 " --> pdb=" O THR s 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG s 519 " --> pdb=" O LEU s 144 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU s 144 " --> pdb=" O ARG s 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR s 521 " --> pdb=" O GLU s 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS s 138 " --> pdb=" O LYS s 525 " (cutoff:3.500A) Processing sheet with id=DG3, first strand: chain 's' and resid 265 through 266 Processing sheet with id=DG4, first strand: chain 's' and resid 270 through 271 Processing sheet with id=DG5, first strand: chain 's' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS s 138 " --> pdb=" O LYS s 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR s 521 " --> pdb=" O GLU s 142 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU s 144 " --> pdb=" O ARG s 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG s 519 " --> pdb=" O LEU s 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN s 146 " --> pdb=" O THR s 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR s 517 " --> pdb=" O GLN s 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE s 148 " --> pdb=" O TRP s 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP s 515 " --> pdb=" O ILE s 148 " (cutoff:3.500A) Processing sheet with id=DG6, first strand: chain 's' and resid 206 through 208 Processing sheet with id=DG7, first strand: chain 's' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR s 110 " --> pdb=" O TYR s 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR s 214 " --> pdb=" O THR s 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP s 112 " --> pdb=" O PHE s 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR s 210 " --> pdb=" O LEU s 114 " (cutoff:3.500A) Processing sheet with id=DG8, first strand: chain 's' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU s 490 " --> pdb=" O PRO s 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN s 485 " --> pdb=" O ASP s 182 " (cutoff:3.500A) Processing sheet with id=DG9, first strand: chain 's' and resid 222 through 223 Processing sheet with id=DH1, first strand: chain 's' and resid 280 through 282 Processing sheet with id=DH2, first strand: chain 's' and resid 295 through 296 Processing sheet with id=DH3, first strand: chain 's' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS s 333 " --> pdb=" O ALA s 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DH3 Processing sheet with id=DH4, first strand: chain 's' and resid 458 through 459 Processing sheet with id=DH5, first strand: chain 't' and resid 46 through 50 Processing sheet with id=DH6, first strand: chain 't' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP t 515 " --> pdb=" O ILE t 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE t 148 " --> pdb=" O TRP t 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR t 517 " --> pdb=" O GLN t 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN t 146 " --> pdb=" O THR t 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG t 519 " --> pdb=" O LEU t 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU t 144 " --> pdb=" O ARG t 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR t 521 " --> pdb=" O GLU t 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS t 138 " --> pdb=" O LYS t 525 " (cutoff:3.500A) Processing sheet with id=DH7, first strand: chain 't' and resid 265 through 266 Processing sheet with id=DH8, first strand: chain 't' and resid 270 through 271 Processing sheet with id=DH9, first strand: chain 't' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS t 138 " --> pdb=" O LYS t 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR t 521 " --> pdb=" O GLU t 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU t 144 " --> pdb=" O ARG t 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG t 519 " --> pdb=" O LEU t 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN t 146 " --> pdb=" O THR t 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR t 517 " --> pdb=" O GLN t 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE t 148 " --> pdb=" O TRP t 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP t 515 " --> pdb=" O ILE t 148 " (cutoff:3.500A) Processing sheet with id=DI1, first strand: chain 't' and resid 206 through 208 Processing sheet with id=DI2, first strand: chain 't' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR t 110 " --> pdb=" O TYR t 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR t 214 " --> pdb=" O THR t 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP t 112 " --> pdb=" O PHE t 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR t 210 " --> pdb=" O LEU t 114 " (cutoff:3.500A) Processing sheet with id=DI3, first strand: chain 't' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU t 490 " --> pdb=" O PRO t 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN t 485 " --> pdb=" O ASP t 182 " (cutoff:3.500A) Processing sheet with id=DI4, first strand: chain 't' and resid 222 through 223 Processing sheet with id=DI5, first strand: chain 't' and resid 280 through 282 Processing sheet with id=DI6, first strand: chain 't' and resid 295 through 296 Processing sheet with id=DI7, first strand: chain 't' and resid 314 through 316 Processing sheet with id=DI8, first strand: chain 't' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS t 333 " --> pdb=" O ALA t 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DI8 Processing sheet with id=DI9, first strand: chain 't' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG t 342 " --> pdb=" O ASN t 353 " (cutoff:3.500A) Processing sheet with id=DJ1, first strand: chain 't' and resid 378 through 380 Processing sheet with id=DJ2, first strand: chain 't' and resid 430 through 431 removed outlier: 4.521A pdb=" N ARG u 342 " --> pdb=" O ASN u 353 " (cutoff:3.500A) Processing sheet with id=DJ3, first strand: chain 't' and resid 458 through 459 Processing sheet with id=DJ4, first strand: chain 'u' and resid 46 through 50 Processing sheet with id=DJ5, first strand: chain 'u' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP u 515 " --> pdb=" O ILE u 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE u 148 " --> pdb=" O TRP u 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR u 517 " --> pdb=" O GLN u 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN u 146 " --> pdb=" O THR u 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG u 519 " --> pdb=" O LEU u 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU u 144 " --> pdb=" O ARG u 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR u 521 " --> pdb=" O GLU u 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS u 138 " --> pdb=" O LYS u 525 " (cutoff:3.500A) Processing sheet with id=DJ6, first strand: chain 'u' and resid 265 through 266 Processing sheet with id=DJ7, first strand: chain 'u' and resid 270 through 271 Processing sheet with id=DJ8, first strand: chain 'u' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS u 138 " --> pdb=" O LYS u 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR u 521 " --> pdb=" O GLU u 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU u 144 " --> pdb=" O ARG u 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG u 519 " --> pdb=" O LEU u 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN u 146 " --> pdb=" O THR u 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR u 517 " --> pdb=" O GLN u 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE u 148 " --> pdb=" O TRP u 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP u 515 " --> pdb=" O ILE u 148 " (cutoff:3.500A) Processing sheet with id=DJ9, first strand: chain 'u' and resid 206 through 208 Processing sheet with id=DK1, first strand: chain 'u' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR u 110 " --> pdb=" O TYR u 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR u 214 " --> pdb=" O THR u 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP u 112 " --> pdb=" O PHE u 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR u 210 " --> pdb=" O LEU u 114 " (cutoff:3.500A) Processing sheet with id=DK2, first strand: chain 'u' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU u 490 " --> pdb=" O PRO u 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN u 485 " --> pdb=" O ASP u 182 " (cutoff:3.500A) Processing sheet with id=DK3, first strand: chain 'u' and resid 222 through 223 Processing sheet with id=DK4, first strand: chain 'u' and resid 280 through 282 Processing sheet with id=DK5, first strand: chain 'u' and resid 295 through 296 Processing sheet with id=DK6, first strand: chain 'u' and resid 314 through 316 Processing sheet with id=DK7, first strand: chain 'u' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS u 333 " --> pdb=" O ALA u 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DK7 Processing sheet with id=DK8, first strand: chain 'u' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG v 342 " --> pdb=" O ASN v 353 " (cutoff:3.500A) Processing sheet with id=DK9, first strand: chain 'u' and resid 458 through 459 Processing sheet with id=DL1, first strand: chain 'v' and resid 46 through 50 Processing sheet with id=DL2, first strand: chain 'v' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP v 515 " --> pdb=" O ILE v 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE v 148 " --> pdb=" O TRP v 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR v 517 " --> pdb=" O GLN v 146 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN v 146 " --> pdb=" O THR v 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG v 519 " --> pdb=" O LEU v 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU v 144 " --> pdb=" O ARG v 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR v 521 " --> pdb=" O GLU v 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS v 138 " --> pdb=" O LYS v 525 " (cutoff:3.500A) Processing sheet with id=DL3, first strand: chain 'v' and resid 265 through 266 Processing sheet with id=DL4, first strand: chain 'v' and resid 270 through 271 Processing sheet with id=DL5, first strand: chain 'v' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS v 138 " --> pdb=" O LYS v 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR v 521 " --> pdb=" O GLU v 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU v 144 " --> pdb=" O ARG v 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG v 519 " --> pdb=" O LEU v 144 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLN v 146 " --> pdb=" O THR v 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR v 517 " --> pdb=" O GLN v 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE v 148 " --> pdb=" O TRP v 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP v 515 " --> pdb=" O ILE v 148 " (cutoff:3.500A) Processing sheet with id=DL6, first strand: chain 'v' and resid 206 through 208 Processing sheet with id=DL7, first strand: chain 'v' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR v 110 " --> pdb=" O TYR v 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR v 214 " --> pdb=" O THR v 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP v 112 " --> pdb=" O PHE v 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR v 210 " --> pdb=" O LEU v 114 " (cutoff:3.500A) Processing sheet with id=DL8, first strand: chain 'v' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU v 490 " --> pdb=" O PRO v 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN v 485 " --> pdb=" O ASP v 182 " (cutoff:3.500A) Processing sheet with id=DL9, first strand: chain 'v' and resid 222 through 223 Processing sheet with id=DM1, first strand: chain 'v' and resid 280 through 282 Processing sheet with id=DM2, first strand: chain 'v' and resid 295 through 296 Processing sheet with id=DM3, first strand: chain 'v' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS v 333 " --> pdb=" O ALA v 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DM3 Processing sheet with id=DM4, first strand: chain 'v' and resid 458 through 459 Processing sheet with id=DM5, first strand: chain 'w' and resid 46 through 50 Processing sheet with id=DM6, first strand: chain 'w' and resid 166 through 171 removed outlier: 6.582A pdb=" N TRP w 515 " --> pdb=" O ILE w 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE w 148 " --> pdb=" O TRP w 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR w 517 " --> pdb=" O GLN w 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN w 146 " --> pdb=" O THR w 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG w 519 " --> pdb=" O LEU w 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU w 144 " --> pdb=" O ARG w 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR w 521 " --> pdb=" O GLU w 142 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS w 138 " --> pdb=" O LYS w 525 " (cutoff:3.500A) Processing sheet with id=DM7, first strand: chain 'w' and resid 265 through 266 Processing sheet with id=DM8, first strand: chain 'w' and resid 270 through 271 Processing sheet with id=DM9, first strand: chain 'w' and resid 277 through 278 removed outlier: 4.034A pdb=" N HIS w 138 " --> pdb=" O LYS w 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR w 521 " --> pdb=" O GLU w 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU w 144 " --> pdb=" O ARG w 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG w 519 " --> pdb=" O LEU w 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN w 146 " --> pdb=" O THR w 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR w 517 " --> pdb=" O GLN w 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE w 148 " --> pdb=" O TRP w 515 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP w 515 " --> pdb=" O ILE w 148 " (cutoff:3.500A) Processing sheet with id=DN1, first strand: chain 'w' and resid 206 through 208 Processing sheet with id=DN2, first strand: chain 'w' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR w 110 " --> pdb=" O TYR w 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR w 214 " --> pdb=" O THR w 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP w 112 " --> pdb=" O PHE w 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR w 210 " --> pdb=" O LEU w 114 " (cutoff:3.500A) Processing sheet with id=DN3, first strand: chain 'w' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU w 490 " --> pdb=" O PRO w 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN w 485 " --> pdb=" O ASP w 182 " (cutoff:3.500A) Processing sheet with id=DN4, first strand: chain 'w' and resid 222 through 223 Processing sheet with id=DN5, first strand: chain 'w' and resid 280 through 282 Processing sheet with id=DN6, first strand: chain 'w' and resid 295 through 296 Processing sheet with id=DN7, first strand: chain 'w' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS w 333 " --> pdb=" O ALA w 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DN7 Processing sheet with id=DN8, first strand: chain 'w' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG w 342 " --> pdb=" O ASN w 353 " (cutoff:3.500A) Processing sheet with id=DN9, first strand: chain 'w' and resid 378 through 380 Processing sheet with id=DO1, first strand: chain 'w' and resid 458 through 459 Processing sheet with id=DO2, first strand: chain 'x' and resid 46 through 50 Processing sheet with id=DO3, first strand: chain 'x' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP x 515 " --> pdb=" O ILE x 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE x 148 " --> pdb=" O TRP x 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR x 517 " --> pdb=" O GLN x 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN x 146 " --> pdb=" O THR x 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG x 519 " --> pdb=" O LEU x 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU x 144 " --> pdb=" O ARG x 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR x 521 " --> pdb=" O GLU x 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS x 138 " --> pdb=" O LYS x 525 " (cutoff:3.500A) Processing sheet with id=DO4, first strand: chain 'x' and resid 265 through 266 Processing sheet with id=DO5, first strand: chain 'x' and resid 270 through 271 Processing sheet with id=DO6, first strand: chain 'x' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS x 138 " --> pdb=" O LYS x 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR x 521 " --> pdb=" O GLU x 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU x 144 " --> pdb=" O ARG x 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG x 519 " --> pdb=" O LEU x 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN x 146 " --> pdb=" O THR x 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR x 517 " --> pdb=" O GLN x 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE x 148 " --> pdb=" O TRP x 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP x 515 " --> pdb=" O ILE x 148 " (cutoff:3.500A) Processing sheet with id=DO7, first strand: chain 'x' and resid 206 through 208 Processing sheet with id=DO8, first strand: chain 'x' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR x 110 " --> pdb=" O TYR x 214 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N TYR x 214 " --> pdb=" O THR x 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP x 112 " --> pdb=" O PHE x 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR x 210 " --> pdb=" O LEU x 114 " (cutoff:3.500A) Processing sheet with id=DO9, first strand: chain 'x' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU x 490 " --> pdb=" O PRO x 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN x 485 " --> pdb=" O ASP x 182 " (cutoff:3.500A) Processing sheet with id=DP1, first strand: chain 'x' and resid 222 through 223 Processing sheet with id=DP2, first strand: chain 'x' and resid 280 through 282 Processing sheet with id=DP3, first strand: chain 'x' and resid 295 through 296 Processing sheet with id=DP4, first strand: chain 'x' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS x 333 " --> pdb=" O ALA x 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DP4 Processing sheet with id=DP5, first strand: chain 'x' and resid 458 through 459 Processing sheet with id=DP6, first strand: chain 'y' and resid 46 through 50 Processing sheet with id=DP7, first strand: chain 'y' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP y 515 " --> pdb=" O ILE y 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE y 148 " --> pdb=" O TRP y 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR y 517 " --> pdb=" O GLN y 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN y 146 " --> pdb=" O THR y 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG y 519 " --> pdb=" O LEU y 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU y 144 " --> pdb=" O ARG y 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR y 521 " --> pdb=" O GLU y 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS y 138 " --> pdb=" O LYS y 525 " (cutoff:3.500A) Processing sheet with id=DP8, first strand: chain 'y' and resid 265 through 266 Processing sheet with id=DP9, first strand: chain 'y' and resid 270 through 271 Processing sheet with id=DQ1, first strand: chain 'y' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS y 138 " --> pdb=" O LYS y 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR y 521 " --> pdb=" O GLU y 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU y 144 " --> pdb=" O ARG y 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG y 519 " --> pdb=" O LEU y 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN y 146 " --> pdb=" O THR y 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR y 517 " --> pdb=" O GLN y 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE y 148 " --> pdb=" O TRP y 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP y 515 " --> pdb=" O ILE y 148 " (cutoff:3.500A) Processing sheet with id=DQ2, first strand: chain 'y' and resid 206 through 208 Processing sheet with id=DQ3, first strand: chain 'y' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR y 110 " --> pdb=" O TYR y 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR y 214 " --> pdb=" O THR y 110 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP y 112 " --> pdb=" O PHE y 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR y 210 " --> pdb=" O LEU y 114 " (cutoff:3.500A) Processing sheet with id=DQ4, first strand: chain 'y' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU y 490 " --> pdb=" O PRO y 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN y 485 " --> pdb=" O ASP y 182 " (cutoff:3.500A) Processing sheet with id=DQ5, first strand: chain 'y' and resid 222 through 223 Processing sheet with id=DQ6, first strand: chain 'y' and resid 280 through 282 Processing sheet with id=DQ7, first strand: chain 'y' and resid 295 through 296 Processing sheet with id=DQ8, first strand: chain 'y' and resid 314 through 316 Processing sheet with id=DQ9, first strand: chain 'y' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS y 333 " --> pdb=" O ALA y 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DQ9 Processing sheet with id=DR1, first strand: chain 'y' and resid 351 through 353 removed outlier: 4.521A pdb=" N ARG y 342 " --> pdb=" O ASN y 353 " (cutoff:3.500A) Processing sheet with id=DR2, first strand: chain 'y' and resid 378 through 380 Processing sheet with id=DR3, first strand: chain 'y' and resid 430 through 431 removed outlier: 4.522A pdb=" N ARG z 342 " --> pdb=" O ASN z 353 " (cutoff:3.500A) Processing sheet with id=DR4, first strand: chain 'y' and resid 458 through 459 Processing sheet with id=DR5, first strand: chain 'z' and resid 46 through 50 Processing sheet with id=DR6, first strand: chain 'z' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP z 515 " --> pdb=" O ILE z 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE z 148 " --> pdb=" O TRP z 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR z 517 " --> pdb=" O GLN z 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN z 146 " --> pdb=" O THR z 517 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG z 519 " --> pdb=" O LEU z 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU z 144 " --> pdb=" O ARG z 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR z 521 " --> pdb=" O GLU z 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS z 138 " --> pdb=" O LYS z 525 " (cutoff:3.500A) Processing sheet with id=DR7, first strand: chain 'z' and resid 265 through 266 Processing sheet with id=DR8, first strand: chain 'z' and resid 270 through 271 Processing sheet with id=DR9, first strand: chain 'z' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS z 138 " --> pdb=" O LYS z 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR z 521 " --> pdb=" O GLU z 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU z 144 " --> pdb=" O ARG z 519 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ARG z 519 " --> pdb=" O LEU z 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN z 146 " --> pdb=" O THR z 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR z 517 " --> pdb=" O GLN z 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE z 148 " --> pdb=" O TRP z 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP z 515 " --> pdb=" O ILE z 148 " (cutoff:3.500A) Processing sheet with id=DS1, first strand: chain 'z' and resid 206 through 208 Processing sheet with id=DS2, first strand: chain 'z' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR z 110 " --> pdb=" O TYR z 214 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N TYR z 214 " --> pdb=" O THR z 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP z 112 " --> pdb=" O PHE z 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR z 210 " --> pdb=" O LEU z 114 " (cutoff:3.500A) Processing sheet with id=DS3, first strand: chain 'z' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU z 490 " --> pdb=" O PRO z 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN z 485 " --> pdb=" O ASP z 182 " (cutoff:3.500A) Processing sheet with id=DS4, first strand: chain 'z' and resid 222 through 223 Processing sheet with id=DS5, first strand: chain 'z' and resid 280 through 282 Processing sheet with id=DS6, first strand: chain 'z' and resid 295 through 296 Processing sheet with id=DS7, first strand: chain 'z' and resid 314 through 316 Processing sheet with id=DS8, first strand: chain 'z' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS z 333 " --> pdb=" O ALA z 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DS8 Processing sheet with id=DS9, first strand: chain 'z' and resid 430 through 431 removed outlier: 4.520A pdb=" N ARG 6 342 " --> pdb=" O ASN 6 353 " (cutoff:3.500A) Processing sheet with id=DT1, first strand: chain 'z' and resid 458 through 459 Processing sheet with id=DT2, first strand: chain '6' and resid 46 through 50 Processing sheet with id=DT3, first strand: chain '6' and resid 166 through 171 removed outlier: 6.580A pdb=" N TRP 6 515 " --> pdb=" O ILE 6 148 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE 6 148 " --> pdb=" O TRP 6 515 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 6 517 " --> pdb=" O GLN 6 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 6 146 " --> pdb=" O THR 6 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 6 519 " --> pdb=" O LEU 6 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 6 144 " --> pdb=" O ARG 6 519 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 6 521 " --> pdb=" O GLU 6 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS 6 138 " --> pdb=" O LYS 6 525 " (cutoff:3.500A) Processing sheet with id=DT4, first strand: chain '6' and resid 265 through 266 Processing sheet with id=DT5, first strand: chain '6' and resid 270 through 271 Processing sheet with id=DT6, first strand: chain '6' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS 6 138 " --> pdb=" O LYS 6 525 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR 6 521 " --> pdb=" O GLU 6 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 6 144 " --> pdb=" O ARG 6 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 6 519 " --> pdb=" O LEU 6 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 6 146 " --> pdb=" O THR 6 517 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N THR 6 517 " --> pdb=" O GLN 6 146 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ILE 6 148 " --> pdb=" O TRP 6 515 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N TRP 6 515 " --> pdb=" O ILE 6 148 " (cutoff:3.500A) Processing sheet with id=DT7, first strand: chain '6' and resid 206 through 208 Processing sheet with id=DT8, first strand: chain '6' and resid 76 through 79 removed outlier: 7.189A pdb=" N THR 6 110 " --> pdb=" O TYR 6 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR 6 214 " --> pdb=" O THR 6 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP 6 112 " --> pdb=" O PHE 6 212 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR 6 210 " --> pdb=" O LEU 6 114 " (cutoff:3.500A) Processing sheet with id=DT9, first strand: chain '6' and resid 76 through 79 removed outlier: 5.901A pdb=" N LEU 6 490 " --> pdb=" O PRO 6 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 6 485 " --> pdb=" O ASP 6 182 " (cutoff:3.500A) Processing sheet with id=DU1, first strand: chain '6' and resid 222 through 223 Processing sheet with id=DU2, first strand: chain '6' and resid 280 through 282 Processing sheet with id=DU3, first strand: chain '6' and resid 295 through 296 Processing sheet with id=DU4, first strand: chain '6' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 6 333 " --> pdb=" O ALA 6 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DU4 Processing sheet with id=DU5, first strand: chain '6' and resid 458 through 459 Processing sheet with id=DU6, first strand: chain '7' and resid 46 through 50 Processing sheet with id=DU7, first strand: chain '7' and resid 166 through 171 removed outlier: 6.581A pdb=" N TRP 7 515 " --> pdb=" O ILE 7 148 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 7 148 " --> pdb=" O TRP 7 515 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 7 517 " --> pdb=" O GLN 7 146 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 7 146 " --> pdb=" O THR 7 517 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 7 519 " --> pdb=" O LEU 7 144 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 7 144 " --> pdb=" O ARG 7 519 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR 7 521 " --> pdb=" O GLU 7 142 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS 7 138 " --> pdb=" O LYS 7 525 " (cutoff:3.500A) Processing sheet with id=DU8, first strand: chain '7' and resid 265 through 266 Processing sheet with id=DU9, first strand: chain '7' and resid 270 through 271 Processing sheet with id=DV1, first strand: chain '7' and resid 277 through 278 removed outlier: 4.035A pdb=" N HIS 7 138 " --> pdb=" O LYS 7 525 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR 7 521 " --> pdb=" O GLU 7 142 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU 7 144 " --> pdb=" O ARG 7 519 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ARG 7 519 " --> pdb=" O LEU 7 144 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLN 7 146 " --> pdb=" O THR 7 517 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N THR 7 517 " --> pdb=" O GLN 7 146 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ILE 7 148 " --> pdb=" O TRP 7 515 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N TRP 7 515 " --> pdb=" O ILE 7 148 " (cutoff:3.500A) Processing sheet with id=DV2, first strand: chain '7' and resid 206 through 208 Processing sheet with id=DV3, first strand: chain '7' and resid 76 through 79 removed outlier: 7.188A pdb=" N THR 7 110 " --> pdb=" O TYR 7 214 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N TYR 7 214 " --> pdb=" O THR 7 110 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N TRP 7 112 " --> pdb=" O PHE 7 212 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR 7 210 " --> pdb=" O LEU 7 114 " (cutoff:3.500A) Processing sheet with id=DV4, first strand: chain '7' and resid 76 through 79 removed outlier: 5.902A pdb=" N LEU 7 490 " --> pdb=" O PRO 7 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 7 485 " --> pdb=" O ASP 7 182 " (cutoff:3.500A) Processing sheet with id=DV5, first strand: chain '7' and resid 222 through 223 Processing sheet with id=DV6, first strand: chain '7' and resid 280 through 282 Processing sheet with id=DV7, first strand: chain '7' and resid 295 through 296 Processing sheet with id=DV8, first strand: chain '7' and resid 333 through 334 removed outlier: 6.587A pdb=" N HIS 7 333 " --> pdb=" O ALA 7 444 " (cutoff:3.500A) No H-bonds generated for sheet with id=DV8 Processing sheet with id=DV9, first strand: chain '7' and resid 458 through 459 7920 hydrogen bonds defined for protein. 19620 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: 289.32 Time building geometry restraints manager: 91.23 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 84000 1.33 - 1.45: 47544 1.45 - 1.57: 137076 1.57 - 1.68: 0 1.68 - 1.80: 1380 Bond restraints: 270000 Sorted by residual: bond pdb=" CA ASN D 116 " pdb=" C ASN D 116 " ideal model delta sigma weight residual 1.524 1.500 0.024 8.10e-03 1.52e+04 8.69e+00 bond pdb=" CA ASN s 116 " pdb=" C ASN s 116 " ideal model delta sigma weight residual 1.524 1.500 0.024 8.10e-03 1.52e+04 8.69e+00 bond pdb=" CA ASN O 116 " pdb=" C ASN O 116 " ideal model delta sigma weight residual 1.524 1.500 0.024 8.10e-03 1.52e+04 8.61e+00 bond pdb=" CA ASN q 116 " pdb=" C ASN q 116 " ideal model delta sigma weight residual 1.524 1.501 0.023 8.10e-03 1.52e+04 8.37e+00 bond pdb=" CA ASN Y 116 " pdb=" C ASN Y 116 " ideal model delta sigma weight residual 1.524 1.501 0.023 8.10e-03 1.52e+04 8.25e+00 ... (remaining 269995 not shown) Histogram of bond angle deviations from ideal: 98.70 - 105.85: 8163 105.85 - 113.00: 140863 113.00 - 120.16: 93756 120.16 - 127.31: 120430 127.31 - 134.46: 6088 Bond angle restraints: 369300 Sorted by residual: angle pdb=" N GLN S 433 " pdb=" CA GLN S 433 " pdb=" C GLN S 433 " ideal model delta sigma weight residual 111.28 124.22 -12.94 1.09e+00 8.42e-01 1.41e+02 angle pdb=" N GLN X 433 " pdb=" CA GLN X 433 " pdb=" C GLN X 433 " ideal model delta sigma weight residual 111.28 124.22 -12.94 1.09e+00 8.42e-01 1.41e+02 angle pdb=" N GLN D 433 " pdb=" CA GLN D 433 " pdb=" C GLN D 433 " ideal model delta sigma weight residual 111.28 124.22 -12.94 1.09e+00 8.42e-01 1.41e+02 angle pdb=" N GLN C 433 " pdb=" CA GLN C 433 " pdb=" C GLN C 433 " ideal model delta sigma weight residual 111.28 124.20 -12.92 1.09e+00 8.42e-01 1.40e+02 angle pdb=" N GLN R 433 " pdb=" CA GLN R 433 " pdb=" C GLN R 433 " ideal model delta sigma weight residual 111.28 124.20 -12.92 1.09e+00 8.42e-01 1.40e+02 ... (remaining 369295 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.12: 148055 16.12 - 32.24: 4885 32.24 - 48.35: 1800 48.35 - 64.47: 60 64.47 - 80.59: 180 Dihedral angle restraints: 154980 sinusoidal: 61560 harmonic: 93420 Sorted by residual: dihedral pdb=" CA ASP N 434 " pdb=" C ASP N 434 " pdb=" N TYR N 435 " pdb=" CA TYR N 435 " ideal model delta harmonic sigma weight residual 0.00 44.38 -44.38 0 5.00e+00 4.00e-02 7.88e+01 dihedral pdb=" CA ASP u 434 " pdb=" C ASP u 434 " pdb=" N TYR u 435 " pdb=" CA TYR u 435 " ideal model delta harmonic sigma weight residual 0.00 44.36 -44.36 0 5.00e+00 4.00e-02 7.87e+01 dihedral pdb=" CA ASP s 434 " pdb=" C ASP s 434 " pdb=" N TYR s 435 " pdb=" CA TYR s 435 " ideal model delta harmonic sigma weight residual 0.00 44.36 -44.36 0 5.00e+00 4.00e-02 7.87e+01 ... (remaining 154977 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.121: 35578 0.121 - 0.242: 2042 0.242 - 0.363: 60 0.363 - 0.484: 0 0.484 - 0.604: 120 Chirality restraints: 37800 Sorted by residual: chirality pdb=" CA GLN C 433 " pdb=" N GLN C 433 " pdb=" C GLN C 433 " pdb=" CB GLN C 433 " both_signs ideal model delta sigma weight residual False 2.51 1.91 0.60 2.00e-01 2.50e+01 9.13e+00 chirality pdb=" CA GLN x 433 " pdb=" N GLN x 433 " pdb=" C GLN x 433 " pdb=" CB GLN x 433 " both_signs ideal model delta sigma weight residual False 2.51 1.91 0.60 2.00e-01 2.50e+01 9.10e+00 chirality pdb=" CA GLN v 433 " pdb=" N GLN v 433 " pdb=" C GLN v 433 " pdb=" CB GLN v 433 " both_signs ideal model delta sigma weight residual False 2.51 1.91 0.60 2.00e-01 2.50e+01 9.10e+00 ... (remaining 37797 not shown) Planarity restraints: 48600 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP c 410 " 0.025 2.00e-02 2.50e+03 2.15e-02 1.16e+01 pdb=" CG TRP c 410 " -0.055 2.00e-02 2.50e+03 pdb=" CD1 TRP c 410 " 0.028 2.00e-02 2.50e+03 pdb=" CD2 TRP c 410 " -0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP c 410 " -0.011 2.00e-02 2.50e+03 pdb=" CE2 TRP c 410 " 0.007 2.00e-02 2.50e+03 pdb=" CE3 TRP c 410 " -0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP c 410 " 0.003 2.00e-02 2.50e+03 pdb=" CZ3 TRP c 410 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP c 410 " 0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP P 410 " -0.025 2.00e-02 2.50e+03 2.15e-02 1.16e+01 pdb=" CG TRP P 410 " 0.055 2.00e-02 2.50e+03 pdb=" CD1 TRP P 410 " -0.029 2.00e-02 2.50e+03 pdb=" CD2 TRP P 410 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP P 410 " 0.011 2.00e-02 2.50e+03 pdb=" CE2 TRP P 410 " -0.006 2.00e-02 2.50e+03 pdb=" CE3 TRP P 410 " 0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP P 410 " -0.003 2.00e-02 2.50e+03 pdb=" CZ3 TRP P 410 " -0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP P 410 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP n 410 " -0.025 2.00e-02 2.50e+03 2.15e-02 1.16e+01 pdb=" CG TRP n 410 " 0.055 2.00e-02 2.50e+03 pdb=" CD1 TRP n 410 " -0.029 2.00e-02 2.50e+03 pdb=" CD2 TRP n 410 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP n 410 " 0.011 2.00e-02 2.50e+03 pdb=" CE2 TRP n 410 " -0.006 2.00e-02 2.50e+03 pdb=" CE3 TRP n 410 " 0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP n 410 " -0.003 2.00e-02 2.50e+03 pdb=" CZ3 TRP n 410 " -0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP n 410 " -0.004 2.00e-02 2.50e+03 ... (remaining 48597 not shown) Histogram of nonbonded interaction distances: 0.68 - 1.53: 480 1.53 - 2.37: 1320 2.37 - 3.21: 254424 3.21 - 4.06: 686001 4.06 - 4.90: 1330178 Warning: very small nonbonded interaction distances. Nonbonded interactions: 2272403 Sorted by model distance: nonbonded pdb=" ND1 HIS c 436 " pdb=" CE1 HIS e 436 " model vdw 0.683 3.340 nonbonded pdb=" ND1 HIS X 436 " pdb=" CE1 HIS 4 436 " model vdw 0.718 3.340 nonbonded pdb=" CE1 HIS 5 436 " pdb=" ND1 HIS b 436 " model vdw 0.719 3.340 nonbonded pdb=" CE1 HIS u 436 " pdb=" ND1 HIS v 436 " model vdw 0.719 3.340 nonbonded pdb=" CE1 HIS Z 436 " pdb=" ND1 HIS x 436 " model vdw 0.719 3.340 ... (remaining 2272398 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Set up NCS constraints 261180 261180 False True No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 900 5.16 5 C 165120 2.51 5 N 45480 2.21 5 O 49680 1.98 5 sf(0) = scattering factor at diffraction angle 0. 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 Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 1.950 Set model interpretation parameters: 0.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Construct map_model_manager: 0.210 Extract box with map and model: 29.880 Check model and map are aligned: 0.000 Convert atoms to be neutral: 0.860 Process input model: 769.470 Set up NCS constraints: 3.830 Set refine NCS operators: 0.000 Set scattering table: 0.070 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.050 Load rotamer database and sin/cos tables:1.330 Internal consistency checks: 0.000 Total: 807.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8669 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.009 0.067 270000 Angle : 1.005 12.941 369300 Chirality : 0.068 0.604 37800 Planarity : 0.006 0.045 48600 Dihedral : 10.329 80.591 95340 Min Nonbonded Distance : 0.683 Molprobity Statistics. All-atom Clashscore : 20.60 Ramachandran Plot: Outliers : 0.19 % Allowed : 3.90 % Favored : 95.91 % Rotamer Outliers : 1.07 % Cbeta Deviations : 0.40 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 1.79 % Twisted Proline : 0.00 % Twisted General : 0.60 % 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: -2.14 (0.04), residues: 32280 helix: -3.95 (0.08), residues: 1020 sheet: -1.12 (0.06), residues: 5640 loop : -1.50 (0.03), residues: 25620 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7740 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 300 poor density : 7440 time to evaluate : 21.518 Fit side-chains outliers start: 300 outliers final: 73 residues processed: 7573 average time/residue: 2.2185 time to fit residues: 16835.4562 Evaluate side-chains 4278 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 73 poor density : 4205 time to evaluate : 21.083 Switching outliers to nearest non-outliers outliers start: 73 outliers final: 0 residues processed: 73 average time/residue: 1.8425 time to fit residues: 162.1160 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 2735 optimal weight: 3.9990 chunk 2455 optimal weight: 5.9990 chunk 1362 optimal weight: 9.9990 chunk 838 optimal weight: 3.9990 chunk 1656 optimal weight: 6.9990 chunk 1311 optimal weight: 0.8980 chunk 2539 optimal weight: 1.9990 chunk 982 optimal weight: 10.0000 chunk 1544 optimal weight: 1.9990 chunk 1890 optimal weight: 20.0000 chunk 2942 optimal weight: 5.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 HIS A 105 HIS A 138 HIS ** A 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 288 HIS A 293 HIS ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 473 HIS B 49 HIS B 64 HIS ** B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 105 HIS B 150 ASN B 288 HIS B 293 HIS ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 473 HIS C 49 HIS C 64 HIS C 105 HIS C 138 HIS C 193 ASN C 288 HIS C 293 HIS ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 64 HIS D 101 ASN D 105 HIS D 138 HIS D 168 GLN D 170 ASN D 193 ASN D 217 ASN ** D 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 288 HIS D 293 HIS ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 HIS E 64 HIS E 150 ASN ** E 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 288 HIS E 293 HIS ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 49 HIS F 64 HIS F 150 ASN ** F 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 288 HIS F 293 HIS ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 64 HIS G 105 HIS G 138 HIS ** G 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 193 ASN G 217 ASN ** G 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 288 HIS G 293 HIS ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 HIS H 64 HIS H 105 HIS H 138 HIS H 146 GLN H 193 ASN H 288 HIS H 293 HIS ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 49 HIS I 64 HIS ** I 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 HIS I 150 ASN I 288 HIS I 293 HIS ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 473 HIS J 64 HIS J 105 HIS J 138 HIS ** J 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 288 HIS J 293 HIS ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 473 HIS K 49 HIS K 64 HIS ** K 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 150 ASN ** K 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 288 HIS K 293 HIS ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 64 HIS L 105 HIS L 138 HIS ** L 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 193 ASN L 217 ASN ** L 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 288 HIS L 293 HIS ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 49 HIS M 64 HIS M 105 HIS M 138 HIS M 146 GLN M 193 ASN M 288 HIS M 293 HIS ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 49 HIS N 64 HIS ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 105 HIS N 150 ASN N 288 HIS N 293 HIS ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 473 HIS O 49 HIS O 64 HIS ** O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 105 HIS O 150 ASN O 288 HIS O 293 HIS ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 473 HIS P 64 HIS P 105 HIS P 138 HIS ** P 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 288 HIS P 293 HIS ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 473 HIS Q 49 HIS Q 64 HIS ** Q 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 150 ASN ** Q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 288 HIS Q 293 HIS ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 64 HIS R 101 ASN R 105 HIS R 138 HIS ** R 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 288 HIS R 293 HIS ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 473 HIS S 64 HIS S 105 HIS S 138 HIS ** S 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 193 ASN S 217 ASN ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 288 HIS S 293 HIS ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS T 64 HIS T 105 HIS T 138 HIS T 193 ASN T 288 HIS T 293 HIS ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 49 HIS U 64 HIS ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 105 HIS U 150 ASN U 288 HIS U 293 HIS ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 473 HIS V 49 HIS V 64 HIS ** V 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 105 HIS V 150 ASN V 288 HIS V 293 HIS ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 473 HIS W 49 HIS W 64 HIS W 105 HIS W 138 HIS W 146 GLN W 193 ASN W 288 HIS W 293 HIS ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 64 HIS X 105 HIS X 138 HIS ** X 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 193 ASN X 217 ASN ** X 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 288 HIS X 293 HIS ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 49 HIS Y 64 HIS Y 105 HIS Y 138 HIS Y 146 GLN Y 193 ASN Y 288 HIS Y 293 HIS ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 64 HIS Z 105 HIS Z 138 HIS Z 168 GLN Z 170 ASN Z 193 ASN Z 217 ASN ** Z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 288 HIS Z 293 HIS ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 HIS 0 64 HIS 0 150 ASN ** 0 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 288 HIS 0 293 HIS ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 49 HIS 1 64 HIS 1 105 HIS 1 138 HIS 1 193 ASN 1 288 HIS 1 293 HIS ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 64 HIS 2 105 HIS 2 138 HIS ** 2 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 193 ASN 2 217 ASN ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 288 HIS 2 293 HIS ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 HIS 3 64 HIS 3 105 HIS 3 138 HIS 3 146 GLN 3 193 ASN 3 288 HIS 3 293 HIS ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 64 HIS 4 105 HIS 4 138 HIS ** 4 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 288 HIS 4 293 HIS ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 473 HIS 5 49 HIS 5 64 HIS 5 105 HIS 5 150 ASN ** 5 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 288 HIS 5 293 HIS ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 49 HIS a 64 HIS a 150 ASN ** a 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 288 HIS a 293 HIS ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 64 HIS ** b 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 150 ASN ** b 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 288 HIS b 293 HIS ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 64 HIS c 105 HIS c 138 HIS ** c 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 193 ASN c 217 ASN ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 288 HIS c 293 HIS ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 49 HIS d 64 HIS ** d 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 105 HIS d 150 ASN d 288 HIS d 293 HIS ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 473 HIS e 64 HIS ** e 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 105 HIS ** e 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 288 HIS e 293 HIS ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 416 HIS ** e 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 473 HIS e 479 GLN f 49 HIS f 64 HIS f 105 HIS f 138 HIS f 193 ASN f 288 HIS f 293 HIS ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 64 HIS g 105 HIS g 138 HIS ** g 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 288 HIS g 293 HIS ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 473 HIS h 64 HIS h 101 ASN h 105 HIS h 138 HIS h 168 GLN h 170 ASN h 193 ASN h 217 ASN ** h 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 288 HIS h 293 HIS ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 49 HIS i 64 HIS ** i 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 105 HIS i 150 ASN i 288 HIS i 293 HIS ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 473 HIS j 64 HIS j 105 HIS j 138 HIS ** j 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 288 HIS j 293 HIS ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 473 HIS k 49 HIS k 64 HIS k 150 ASN ** k 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 288 HIS k 293 HIS ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 HIS l 64 HIS l 150 ASN ** l 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 288 HIS l 293 HIS ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 49 HIS m 64 HIS m 150 ASN ** m 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 288 HIS m 293 HIS ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 49 HIS n 64 HIS n 105 HIS n 138 HIS n 146 GLN n 193 ASN n 288 HIS n 293 HIS ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 49 HIS o 64 HIS o 105 HIS o 138 HIS o 146 GLN o 193 ASN o 288 HIS o 293 HIS ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 49 HIS p 64 HIS p 105 HIS p 138 HIS p 146 GLN p 193 ASN p 288 HIS p 293 HIS ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 49 HIS q 64 HIS ** q 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 105 HIS q 150 ASN q 288 HIS q 293 HIS ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 473 HIS r 64 HIS r 105 HIS r 138 HIS ** r 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 288 HIS r 293 HIS ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 473 HIS s 64 HIS s 105 HIS s 138 HIS ** s 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 193 ASN s 217 ASN ** s 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 288 HIS s 293 HIS ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 64 HIS t 105 HIS t 138 HIS ** t 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 288 HIS t 293 HIS ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 473 HIS u 64 HIS u 105 HIS u 138 HIS ** u 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 193 ASN u 217 ASN ** u 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 288 HIS u 293 HIS ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 49 HIS v 64 HIS ** v 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 105 HIS v 150 ASN v 288 HIS v 293 HIS ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 473 HIS w 64 HIS w 105 HIS w 138 HIS ** w 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 288 HIS w 293 HIS ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 473 HIS x 49 HIS x 64 HIS ** x 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 105 HIS x 150 ASN x 288 HIS x 293 HIS ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 473 HIS y 64 HIS y 105 HIS y 138 HIS ** y 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 193 ASN y 217 ASN ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 288 HIS y 293 HIS ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 49 HIS z 64 HIS ** z 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 105 HIS z 150 ASN z 288 HIS z 293 HIS ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 473 HIS 6 64 HIS 6 105 HIS 6 138 HIS ** 6 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 288 HIS 6 293 HIS ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 473 HIS 7 49 HIS 7 64 HIS 7 105 HIS 7 150 ASN ** 7 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 288 HIS 7 293 HIS ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 403 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8646 moved from start: 0.2215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.040 270000 Angle : 0.715 10.840 369300 Chirality : 0.047 0.173 37800 Planarity : 0.005 0.052 48600 Dihedral : 6.357 31.537 34860 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 14.33 Ramachandran Plot: Outliers : 0.30 % Allowed : 3.37 % Favored : 96.33 % Rotamer Outliers : 0.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.19 % Twisted Proline : 0.00 % Twisted General : 0.08 % 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: -1.84 (0.04), residues: 32280 helix: -2.41 (0.13), residues: 1020 sheet: -0.66 (0.06), residues: 5520 loop : -1.41 (0.03), residues: 25740 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6219 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 64 poor density : 6155 time to evaluate : 21.733 Fit side-chains outliers start: 64 outliers final: 34 residues processed: 6180 average time/residue: 2.3288 time to fit residues: 14428.9337 Evaluate side-chains 4633 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 34 poor density : 4599 time to evaluate : 25.079 Switching outliers to nearest non-outliers outliers start: 34 outliers final: 0 residues processed: 34 average time/residue: 2.0355 time to fit residues: 100.1375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 1635 optimal weight: 5.9990 chunk 913 optimal weight: 8.9990 chunk 2448 optimal weight: 9.9990 chunk 2003 optimal weight: 20.0000 chunk 811 optimal weight: 10.0000 chunk 2947 optimal weight: 8.9990 chunk 3184 optimal weight: 7.9990 chunk 2625 optimal weight: 9.9990 chunk 2923 optimal weight: 7.9990 chunk 1004 optimal weight: 9.9990 chunk 2364 optimal weight: 8.9990 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 HIS A 66 HIS A 193 ASN ** A 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 235 GLN ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 374 GLN A 386 HIS ** A 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 66 HIS ** B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 150 ASN ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 386 HIS B 404 GLN ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 51 HIS C 66 HIS ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 146 GLN C 193 ASN ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 374 GLN C 386 HIS ** C 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 49 HIS D 66 HIS D 193 ASN ** D 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 374 GLN D 386 HIS ** D 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 473 HIS ** D 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 66 HIS ** E 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 105 HIS E 150 ASN E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 GLN E 386 HIS ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 407 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 473 HIS E 531 GLN F 66 HIS ** F 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 HIS F 146 GLN F 150 ASN F 193 ASN ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 374 GLN F 386 HIS ** F 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 407 GLN ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 473 HIS F 531 GLN G 49 HIS G 66 HIS G 101 ASN G 193 ASN ** G 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 374 GLN G 386 HIS ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 473 HIS ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 51 HIS H 66 HIS ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 193 ASN ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 374 GLN H 386 HIS ** H 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 66 HIS ** I 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 150 ASN ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 386 HIS I 404 GLN ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 HIS J 66 HIS J 193 ASN J 235 GLN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 374 GLN J 386 HIS ** J 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 66 HIS ** K 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 105 HIS K 146 GLN K 150 ASN K 193 ASN ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 374 GLN K 386 HIS ** K 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 407 GLN ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 473 HIS K 531 GLN L 49 HIS L 66 HIS L 193 ASN ** L 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 374 GLN L 386 HIS ** L 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 473 HIS ** L 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 51 HIS M 66 HIS ** M 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 193 ASN ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 374 GLN M 386 HIS ** M 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 66 HIS ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 150 ASN ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 386 HIS N 404 GLN ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 66 HIS ** O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 150 ASN ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 386 HIS O 404 GLN ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 49 HIS P 66 HIS P 193 ASN P 235 GLN ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 374 GLN P 386 HIS ** P 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 66 HIS ** Q 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 105 HIS Q 146 GLN Q 150 ASN Q 193 ASN ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 374 GLN Q 386 HIS ** Q 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 407 GLN ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 473 HIS Q 531 GLN R 49 HIS R 66 HIS R 193 ASN ** R 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 235 GLN ** R 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 374 GLN R 386 HIS ** R 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 49 HIS S 66 HIS S 193 ASN ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 374 GLN S 386 HIS ** S 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 473 HIS ** S 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 51 HIS T 66 HIS ** T 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 193 ASN ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 374 GLN T 386 HIS ** T 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 66 HIS ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 150 ASN ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 386 HIS U 404 GLN ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 66 HIS ** V 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 150 ASN ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 386 HIS V 404 GLN ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 51 HIS W 66 HIS ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 193 ASN ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 374 GLN W 386 HIS ** W 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 49 HIS X 66 HIS X 193 ASN ** X 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 374 GLN X 386 HIS ** X 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 473 HIS ** X 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 51 HIS Y 66 HIS ** Y 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 193 ASN ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 374 GLN Y 386 HIS ** Y 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 49 HIS Z 66 HIS Z 193 ASN ** Z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 374 GLN Z 386 HIS ** Z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 473 HIS ** Z 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 66 HIS ** 0 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 105 HIS 0 150 ASN 0 193 ASN ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 374 GLN 0 386 HIS ** 0 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 407 GLN ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 473 HIS 0 531 GLN 1 51 HIS 1 66 HIS ** 1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 146 GLN 1 193 ASN ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 374 GLN 1 386 HIS ** 1 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 49 HIS 2 66 HIS 2 101 ASN 2 193 ASN ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 374 GLN 2 386 HIS ** 2 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 473 HIS ** 2 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 51 HIS 3 66 HIS ** 3 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 193 ASN ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 374 GLN 3 386 HIS ** 3 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 49 HIS 4 66 HIS 4 193 ASN ** 4 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 235 GLN ** 4 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 374 GLN 4 386 HIS ** 4 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 66 HIS ** 5 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 150 ASN 5 193 ASN ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 374 GLN 5 386 HIS ** 5 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 407 GLN ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 473 HIS 5 531 GLN a 66 HIS ** a 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 105 HIS a 150 ASN a 193 ASN ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 374 GLN a 386 HIS ** a 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 407 GLN ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 473 HIS a 531 GLN b 49 HIS b 66 HIS ** b 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 HIS b 146 GLN b 150 ASN b 193 ASN ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 374 GLN b 386 HIS b 407 GLN ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 473 HIS c 49 HIS c 66 HIS c 193 ASN ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 386 HIS ** c 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 473 HIS ** c 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 66 HIS ** d 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 150 ASN ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 386 HIS d 404 GLN ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 49 HIS e 66 HIS ** e 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN e 235 GLN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 374 GLN e 386 HIS ** e 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 531 GLN f 51 HIS f 66 HIS ** f 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 193 ASN ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 374 GLN f 386 HIS ** f 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 49 HIS g 66 HIS g 193 ASN g 235 GLN ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 374 GLN g 386 HIS ** g 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 49 HIS h 66 HIS h 193 ASN ** h 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 374 GLN h 386 HIS ** h 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 473 HIS ** h 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 66 HIS ** i 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 150 ASN ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 386 HIS i 404 GLN ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 49 HIS j 66 HIS j 193 ASN j 235 GLN ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 374 GLN j 386 HIS ** j 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 66 HIS ** k 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 105 HIS k 146 GLN k 150 ASN k 193 ASN ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 374 GLN k 386 HIS ** k 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 407 GLN ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 473 HIS k 531 GLN l 66 HIS ** l 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 HIS l 150 ASN l 193 ASN ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 374 GLN l 386 HIS ** l 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 407 GLN ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 473 HIS l 531 GLN m 66 HIS ** m 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 105 HIS m 146 GLN m 150 ASN m 193 ASN ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 374 GLN m 386 HIS ** m 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 407 GLN ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 473 HIS m 531 GLN n 51 HIS n 66 HIS ** n 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 193 ASN ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 374 GLN n 386 HIS ** n 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 51 HIS o 66 HIS ** o 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 193 ASN ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 374 GLN o 386 HIS ** o 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 51 HIS p 66 HIS ** p 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 193 ASN ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 374 GLN p 386 HIS ** p 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 473 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 66 HIS ** q 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 150 ASN ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 386 HIS q 404 GLN ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 49 HIS r 66 HIS r 193 ASN ** r 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 235 GLN ** r 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 374 GLN r 386 HIS ** r 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 49 HIS s 66 HIS s 193 ASN ** s 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 374 GLN s 386 HIS ** s 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 473 HIS ** s 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 49 HIS t 66 HIS t 193 ASN ** t 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 235 GLN ** t 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 374 GLN t 386 HIS ** t 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 49 HIS u 66 HIS u 193 ASN ** u 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 374 GLN u 386 HIS ** u 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 473 HIS ** u 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 66 HIS ** v 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 150 ASN ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 386 HIS v 404 GLN ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 49 HIS w 66 HIS w 193 ASN ** w 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 235 GLN ** w 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 374 GLN w 386 HIS ** w 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 66 HIS ** x 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 150 ASN ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 386 HIS x 404 GLN ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 49 HIS y 66 HIS y 101 ASN y 193 ASN ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 374 GLN y 386 HIS ** y 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 473 HIS ** y 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 66 HIS ** z 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 150 ASN ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 386 HIS z 404 GLN ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 49 HIS 6 66 HIS 6 193 ASN ** 6 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 235 GLN ** 6 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 374 GLN 6 386 HIS ** 6 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 66 HIS ** 7 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 150 ASN 7 193 ASN ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 374 GLN 7 386 HIS ** 7 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 407 GLN ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 473 HIS 7 531 GLN Total number of N/Q/H flips: 369 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8777 moved from start: 0.2798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.009 0.089 270000 Angle : 0.852 11.367 369300 Chirality : 0.055 0.245 37800 Planarity : 0.006 0.057 48600 Dihedral : 6.997 37.021 34860 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 14.76 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.79 % Favored : 95.02 % Rotamer Outliers : 0.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.02 % Twisted Proline : 1.11 % Twisted General : 0.36 % 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: -2.24 (0.04), residues: 32280 helix: -3.28 (0.10), residues: 1020 sheet: -0.81 (0.06), residues: 6120 loop : -1.72 (0.03), residues: 25140 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5150 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 252 poor density : 4898 time to evaluate : 24.304 Fit side-chains outliers start: 252 outliers final: 97 residues processed: 5102 average time/residue: 2.3112 time to fit residues: 11830.8080 Evaluate side-chains 3597 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 97 poor density : 3500 time to evaluate : 22.047 Switching outliers to nearest non-outliers outliers start: 97 outliers final: 0 residues processed: 97 average time/residue: 2.0567 time to fit residues: 229.5939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 2912 optimal weight: 5.9990 chunk 2216 optimal weight: 0.9980 chunk 1529 optimal weight: 3.9990 chunk 326 optimal weight: 4.9990 chunk 1406 optimal weight: 1.9990 chunk 1979 optimal weight: 10.0000 chunk 2958 optimal weight: 2.9990 chunk 3131 optimal weight: 3.9990 chunk 1545 optimal weight: 9.9990 chunk 2803 optimal weight: 1.9990 chunk 843 optimal weight: 3.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 138 HIS A 193 ASN A 217 ASN A 235 GLN ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 416 HIS ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 451 GLN ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 193 ASN ** C 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 309 GLN ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 ASN ** C 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 473 HIS ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 193 ASN ** D 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 531 GLN E 51 HIS ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 138 HIS E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 416 HIS E 536 GLN F 51 HIS ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 138 HIS F 193 ASN ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 416 HIS F 536 GLN ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 193 ASN ** G 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 531 GLN ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 193 ASN ** H 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 309 GLN ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 414 ASN ** H 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 473 HIS ** I 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 451 GLN I 536 GLN ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 138 HIS J 193 ASN J 235 GLN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 51 HIS ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 138 HIS K 193 ASN ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 416 HIS K 536 GLN ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 193 ASN ** L 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 531 GLN ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 193 ASN ** M 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 309 GLN ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 414 ASN ** M 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 473 HIS ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 451 GLN N 536 GLN ** O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 451 GLN O 536 GLN ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS P 193 ASN P 235 GLN ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 51 HIS ** Q 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 138 HIS Q 193 ASN ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 416 HIS Q 536 GLN ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 HIS R 193 ASN R 235 GLN ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 193 ASN ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 531 GLN ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 193 ASN ** T 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 309 GLN ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 414 ASN ** T 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 473 HIS ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 451 GLN ** V 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 451 GLN V 536 GLN ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 193 ASN ** W 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 309 GLN ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 473 HIS ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 193 ASN ** X 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 531 GLN ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 193 ASN ** Y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 309 GLN ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 414 ASN ** Y 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 473 HIS ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 531 GLN 0 51 HIS ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 138 HIS 0 193 ASN ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 416 HIS 0 536 GLN ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 193 ASN ** 1 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 309 GLN ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 414 ASN ** 1 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 473 HIS ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 193 ASN ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 531 GLN ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 193 ASN ** 3 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 309 GLN ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 414 ASN ** 3 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 473 HIS ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 138 HIS 4 193 ASN 4 217 ASN 4 235 GLN ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 51 HIS 5 138 HIS 5 193 ASN ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 416 HIS 5 536 GLN a 51 HIS ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 138 HIS a 193 ASN ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 416 HIS a 536 GLN ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 138 HIS b 193 ASN ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 416 HIS b 536 GLN ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 193 ASN ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 531 GLN ** d 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 416 HIS d 451 GLN e 101 ASN ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN e 217 ASN e 235 GLN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 193 ASN ** f 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 309 GLN ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 414 ASN ** f 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 473 HIS ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 138 HIS g 193 ASN g 235 GLN ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 193 ASN ** h 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 531 GLN ** i 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 451 GLN i 536 GLN ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 138 HIS j 193 ASN j 235 GLN ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 51 HIS ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 138 HIS k 193 ASN ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 416 HIS k 536 GLN l 51 HIS ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 138 HIS l 193 ASN ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 416 HIS l 536 GLN m 51 HIS ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 138 HIS m 193 ASN ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 416 HIS m 536 GLN ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 193 ASN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 309 GLN ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 473 HIS ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 193 ASN ** o 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 309 GLN ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 414 ASN ** o 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 473 HIS ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 193 ASN ** p 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 309 GLN ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 414 ASN ** p 416 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 473 HIS ** q 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 451 GLN ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 138 HIS r 193 ASN r 235 GLN ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 193 ASN ** s 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 531 GLN ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 138 HIS t 193 ASN t 235 GLN ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 193 ASN ** u 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 531 GLN ** v 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 451 GLN v 536 GLN ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 138 HIS w 193 ASN w 235 GLN ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 451 GLN x 536 GLN ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 193 ASN ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 531 GLN ** z 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 451 GLN z 536 GLN ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 138 HIS 6 193 ASN 6 235 GLN ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 51 HIS 7 138 HIS 7 193 ASN ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 416 HIS 7 536 GLN Total number of N/Q/H flips: 190 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.3084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.034 270000 Angle : 0.677 11.087 369300 Chirality : 0.046 0.215 37800 Planarity : 0.005 0.057 48600 Dihedral : 6.097 35.535 34860 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 13.54 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.04 % Favored : 95.77 % Rotamer Outliers : 0.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.19 % Twisted Proline : 0.00 % Twisted General : 0.20 % 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: -2.10 (0.04), residues: 32280 helix: -2.94 (0.10), residues: 1020 sheet: -0.59 (0.06), residues: 5460 loop : -1.65 (0.03), residues: 25800 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5770 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 51 poor density : 5719 time to evaluate : 24.880 Fit side-chains outliers start: 51 outliers final: 3 residues processed: 5719 average time/residue: 2.3435 time to fit residues: 13440.4198 Evaluate side-chains 4262 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 3 poor density : 4259 time to evaluate : 23.507 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 2.0179 time to fit residues: 37.0705 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 2608 optimal weight: 0.6980 chunk 1777 optimal weight: 1.9990 chunk 45 optimal weight: 6.9990 chunk 2331 optimal weight: 0.7980 chunk 1292 optimal weight: 8.9990 chunk 2672 optimal weight: 0.7980 chunk 2164 optimal weight: 10.0000 chunk 3 optimal weight: 10.0000 chunk 1599 optimal weight: 0.0870 chunk 2811 optimal weight: 10.0000 chunk 790 optimal weight: 10.0000 overall best weight: 0.8760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 138 HIS A 193 ASN ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 414 ASN ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 GLN ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 536 GLN C 51 HIS ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 138 HIS ** C 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 282 HIS ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 101 ASN ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 138 HIS D 193 ASN ** D 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 282 HIS ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 ASN ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 193 ASN E 215 HIS ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 193 ASN ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 101 ASN ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 HIS G 193 ASN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 282 HIS ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 ASN ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 51 HIS ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 138 HIS H 282 HIS ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 138 HIS J 193 ASN J 215 HIS ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 414 ASN ** J 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 536 GLN ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 193 ASN ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 138 HIS L 193 ASN ** L 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 282 HIS ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 414 ASN ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 138 HIS M 282 HIS ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS P 193 ASN P 215 HIS ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 414 ASN ** P 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 193 ASN Q 215 HIS ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 101 ASN ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 HIS R 193 ASN R 215 HIS ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 393 HIS R 414 ASN ** R 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 536 GLN S 37 HIS ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 HIS S 193 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 282 HIS ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 ASN ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 51 HIS ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 138 HIS ** T 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 282 HIS ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 536 GLN ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 138 HIS W 282 HIS ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 ASN ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 138 HIS X 193 ASN ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 282 HIS ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 414 ASN ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 51 HIS ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 138 HIS Y 282 HIS ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 138 HIS Z 193 ASN ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 282 HIS ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 414 ASN ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 193 ASN ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 HIS 1 282 HIS ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 37 HIS 2 101 ASN ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 138 HIS 2 193 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 282 HIS ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 414 ASN ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 138 HIS 3 282 HIS ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 138 HIS 4 193 ASN ** 4 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 414 ASN ** 4 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 536 GLN ** 5 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 193 ASN ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 193 ASN ** a 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 193 ASN ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 138 HIS c 193 ASN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 282 HIS ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 414 ASN ** c 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 101 ASN ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 536 GLN ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN ** e 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 ASN ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 536 GLN f 51 HIS ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 138 HIS f 215 HIS ** f 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 282 HIS ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 138 HIS g 193 ASN g 215 HIS ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 414 ASN ** g 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 101 ASN ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 138 HIS h 193 ASN ** h 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 282 HIS ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 414 ASN ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 138 HIS j 193 ASN j 215 HIS ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 414 ASN ** j 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 536 GLN ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 193 ASN ** k 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 193 ASN ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 193 ASN ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 138 HIS n 282 HIS ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 414 ASN o 51 HIS ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 138 HIS o 282 HIS ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 138 HIS p 282 HIS ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 536 GLN ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 138 HIS r 193 ASN r 215 HIS ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 414 ASN ** r 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 536 GLN s 37 HIS ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 138 HIS s 193 ASN ** s 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 282 HIS ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 414 ASN ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 138 HIS t 193 ASN t 215 HIS ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 414 ASN ** t 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 536 GLN ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 138 HIS u 193 ASN ** u 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 282 HIS ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 414 ASN ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 138 HIS w 193 ASN w 215 HIS ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 414 ASN ** w 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 101 ASN ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 138 HIS y 193 ASN ** y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 282 HIS ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 414 ASN ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 138 HIS 6 193 ASN 6 215 HIS ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 414 ASN ** 6 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 536 GLN ** 7 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 193 ASN ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 403 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 164 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8606 moved from start: 0.3543 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.003 0.031 270000 Angle : 0.622 11.448 369300 Chirality : 0.044 0.219 37800 Planarity : 0.005 0.056 48600 Dihedral : 5.533 33.399 34860 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 12.53 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.02 % Favored : 95.79 % Rotamer Outliers : 0.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 1.99 % Twisted Proline : 0.00 % Twisted General : 0.34 % 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: -1.74 (0.04), residues: 32280 helix: -2.63 (0.10), residues: 1380 sheet: -0.02 (0.06), residues: 5160 loop : -1.43 (0.03), residues: 25740 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6134 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 42 poor density : 6092 time to evaluate : 23.605 Fit side-chains outliers start: 42 outliers final: 0 residues processed: 6122 average time/residue: 2.4057 time to fit residues: 14766.2453 Evaluate side-chains 4509 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 0 poor density : 4509 time to evaluate : 24.123 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 31.6982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 1053 optimal weight: 20.0000 chunk 2820 optimal weight: 8.9990 chunk 619 optimal weight: 9.9990 chunk 1838 optimal weight: 8.9990 chunk 773 optimal weight: 0.0570 chunk 3134 optimal weight: 1.9990 chunk 2602 optimal weight: 9.9990 chunk 1451 optimal weight: 10.0000 chunk 260 optimal weight: 10.0000 chunk 1036 optimal weight: 0.9990 chunk 1645 optimal weight: 8.9990 overall best weight: 4.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 193 ASN ** A 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 138 HIS ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 374 GLN ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 138 HIS C 193 ASN ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 403 GLN ** C 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 193 ASN ** D 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 321 ASN ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 51 HIS ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 403 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 51 HIS ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 193 ASN ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 403 GLN ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 193 ASN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 321 ASN ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 138 HIS H 193 ASN ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 403 GLN ** H 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 138 HIS ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 138 HIS J 193 ASN J 217 ASN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 403 GLN ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 193 ASN ** L 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 321 ASN ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 138 HIS M 193 ASN ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 374 GLN ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 193 ASN P 217 ASN ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 193 ASN ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 403 GLN ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 101 ASN ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 193 ASN R 217 ASN ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 193 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 101 ASN ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 138 HIS T 193 ASN ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 138 HIS ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 374 GLN ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 101 ASN ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 138 HIS W 193 ASN ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 193 ASN ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 321 ASN ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 407 GLN ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 138 HIS Y 193 ASN ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 403 GLN ** Y 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 321 ASN ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 51 HIS ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 235 GLN ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 403 GLN ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 101 ASN ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 138 HIS 1 193 ASN ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 193 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 321 ASN ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 138 HIS 3 193 ASN ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 193 ASN ** 4 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 193 ASN 5 235 GLN ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 403 GLN ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 466 HIS ** a 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 51 HIS ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 403 GLN ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 193 ASN ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 403 GLN ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 193 ASN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 321 ASN ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 374 GLN ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 138 HIS d 193 ASN ** d 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 101 ASN ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 138 HIS ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 193 ASN g 217 ASN ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 193 ASN ** h 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 321 ASN ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 193 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 193 ASN j 217 ASN ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 51 HIS ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 403 GLN ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 51 HIS ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 193 ASN l 235 GLN ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 403 GLN ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 193 ASN ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 403 GLN ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 101 ASN ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 138 HIS n 193 ASN ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 138 HIS o 193 ASN ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 403 GLN ** o 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 138 HIS p 193 ASN ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 403 GLN ** p 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 138 HIS ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 374 GLN ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 193 ASN r 217 ASN ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 193 ASN ** s 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 321 ASN ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 193 ASN t 217 ASN t 235 GLN ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 193 ASN ** u 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 321 ASN ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 193 ASN w 217 ASN ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 193 ASN ** y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 407 GLN ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 138 HIS ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 193 ASN 6 217 ASN ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 51 HIS ** 7 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 193 ASN 7 235 GLN ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 403 GLN ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 126 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8718 moved from start: 0.3397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.006 0.064 270000 Angle : 0.713 12.797 369300 Chirality : 0.048 0.215 37800 Planarity : 0.005 0.055 48600 Dihedral : 6.007 35.333 34860 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 13.15 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.89 % Favored : 94.93 % Rotamer Outliers : 0.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.19 % Twisted Proline : 0.00 % Twisted General : 0.20 % 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: -1.93 (0.04), residues: 32280 helix: -2.84 (0.11), residues: 1020 sheet: -0.42 (0.06), residues: 6360 loop : -1.57 (0.03), residues: 24900 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5176 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 54 poor density : 5122 time to evaluate : 24.199 Fit side-chains outliers start: 54 outliers final: 9 residues processed: 5122 average time/residue: 2.4977 time to fit residues: 12833.4723 Evaluate side-chains 3728 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 9 poor density : 3719 time to evaluate : 24.680 Switching outliers to nearest non-outliers outliers start: 9 outliers final: 0 residues processed: 9 average time/residue: 2.3444 time to fit residues: 53.7062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 3022 optimal weight: 9.9990 chunk 353 optimal weight: 10.0000 chunk 1786 optimal weight: 7.9990 chunk 2289 optimal weight: 1.9990 chunk 1773 optimal weight: 0.8980 chunk 2638 optimal weight: 6.9990 chunk 1750 optimal weight: 0.0770 chunk 3122 optimal weight: 9.9990 chunk 1954 optimal weight: 3.9990 chunk 1903 optimal weight: 10.0000 chunk 1441 optimal weight: 9.9990 overall best weight: 2.7944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 193 ASN ** A 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 407 GLN ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 138 HIS D 193 ASN ** D 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 138 HIS E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 138 HIS F 193 ASN ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 HIS G 193 ASN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 407 GLN ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 223 ASN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 51 HIS ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 138 HIS K 193 ASN ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 138 HIS L 193 ASN ** L 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 407 GLN ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 223 ASN P 235 GLN ** P 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 51 HIS ** Q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 138 HIS Q 193 ASN ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 193 ASN R 223 ASN R 235 GLN ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 HIS S 193 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 101 ASN ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 407 GLN ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 407 GLN ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 138 HIS X 193 ASN ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 407 GLN ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 138 HIS Z 193 ASN ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 407 GLN ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 138 HIS 0 193 ASN ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 101 ASN ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 407 GLN ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 138 HIS 2 193 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 407 GLN ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 223 ASN ** 4 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 51 HIS ** 5 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 138 HIS 5 193 ASN ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 82 HIS ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 138 HIS a 193 ASN ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 51 HIS ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 138 HIS b 193 ASN ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 138 HIS c 193 ASN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 101 ASN ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 312 ASN ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 536 GLN ** f 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 101 ASN ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 193 ASN ** f 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 407 GLN ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 223 ASN ** g 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 138 HIS h 193 ASN ** h 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 193 ASN j 223 ASN j 235 GLN ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 82 HIS ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 138 HIS k 193 ASN ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 138 HIS l 193 ASN ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 51 HIS ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 138 HIS m 193 ASN ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 407 GLN ** o 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 407 GLN ** p 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 138 HIS ** p 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 407 GLN ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 193 ASN r 223 ASN ** r 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 138 HIS s 193 ASN ** s 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 223 ASN t 303 GLN ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 37 HIS ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 138 HIS u 193 ASN ** u 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 223 ASN w 235 GLN w 303 GLN ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 138 HIS y 193 ASN ** y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 223 ASN ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 138 HIS 7 193 ASN ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 98 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.3574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.039 270000 Angle : 0.669 11.517 369300 Chirality : 0.046 0.192 37800 Planarity : 0.005 0.055 48600 Dihedral : 5.871 35.775 34860 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 12.85 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.45 % Favored : 95.37 % Rotamer Outliers : 0.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.04 % Twisted Proline : 0.00 % Twisted General : 0.34 % 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: -1.89 (0.04), residues: 32280 helix: -2.83 (0.11), residues: 1020 sheet: -0.25 (0.06), residues: 5760 loop : -1.56 (0.03), residues: 25500 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5164 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 29 poor density : 5135 time to evaluate : 24.878 Fit side-chains outliers start: 29 outliers final: 0 residues processed: 5136 average time/residue: 2.3883 time to fit residues: 12306.0860 Evaluate side-chains 3810 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 0 poor density : 3810 time to evaluate : 24.338 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 31.9690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 1931 optimal weight: 7.9990 chunk 1247 optimal weight: 5.9990 chunk 1865 optimal weight: 5.9990 chunk 940 optimal weight: 7.9990 chunk 613 optimal weight: 8.9990 chunk 605 optimal weight: 6.9990 chunk 1985 optimal weight: 0.6980 chunk 2127 optimal weight: 6.9990 chunk 1543 optimal weight: 4.9990 chunk 291 optimal weight: 8.9990 chunk 2454 optimal weight: 8.9990 overall best weight: 4.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 193 ASN A 223 ASN A 235 GLN ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 138 HIS ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 138 HIS D 193 ASN ** D 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 466 HIS ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 HIS G 193 ASN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 461 GLN ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 138 HIS ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 374 GLN ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 536 GLN ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 193 ASN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 193 ASN ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 138 HIS L 193 ASN ** L 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 138 HIS ** N 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 374 GLN ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 536 GLN ** O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 138 HIS ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 536 GLN ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 193 ASN ** P 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 193 ASN ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 193 ASN R 235 GLN ** R 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 HIS S 193 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 101 ASN ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 138 HIS ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 374 GLN ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 138 HIS ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 536 GLN ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 138 HIS X 193 ASN ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 138 HIS Z 193 ASN ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 82 HIS ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 235 GLN ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 101 ASN ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 138 HIS 2 193 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 193 ASN ** 4 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 82 HIS ** 5 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 193 ASN 5 235 GLN ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 150 ASN ** a 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 193 ASN ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 138 HIS c 193 ASN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 138 HIS ** d 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 374 GLN ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN e 223 ASN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 101 ASN ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 193 ASN ** f 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 193 ASN ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 138 HIS h 193 ASN ** h 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 138 HIS ** i 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 374 GLN ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 536 GLN ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 193 ASN j 235 GLN ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 82 HIS ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 235 GLN ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 138 HIS ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 193 ASN r 235 GLN ** r 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 138 HIS s 193 ASN ** s 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 461 GLN ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 193 ASN ** t 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 138 HIS u 193 ASN ** u 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 374 GLN ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 536 GLN ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 193 ASN w 235 GLN ** w 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 374 GLN ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 138 HIS y 193 ASN ** y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 321 ASN ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 461 GLN ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 138 HIS ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 374 GLN ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 193 ASN ** 6 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 82 HIS ** 7 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 193 ASN 7 235 GLN ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 92 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8739 moved from start: 0.3531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.006 0.069 270000 Angle : 0.736 10.797 369300 Chirality : 0.050 0.288 37800 Planarity : 0.005 0.056 48600 Dihedral : 6.217 36.660 34860 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 14.01 Ramachandran Plot: Outliers : 0.19 % Allowed : 5.20 % Favored : 94.62 % Rotamer Outliers : 0.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.14 % Twisted Proline : 0.00 % Twisted General : 0.25 % 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: -2.04 (0.04), residues: 32280 helix: -3.05 (0.10), residues: 1020 sheet: -0.34 (0.06), residues: 5760 loop : -1.67 (0.03), residues: 25500 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4781 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 32 poor density : 4749 time to evaluate : 25.817 Fit side-chains outliers start: 32 outliers final: 0 residues processed: 4751 average time/residue: 2.7513 time to fit residues: 13111.5276 Evaluate side-chains 3548 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 0 poor density : 3548 time to evaluate : 27.167 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 35.5627 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 2840 optimal weight: 9.9990 chunk 2991 optimal weight: 0.9980 chunk 2729 optimal weight: 9.9990 chunk 2910 optimal weight: 3.9990 chunk 2990 optimal weight: 7.9990 chunk 1751 optimal weight: 5.9990 chunk 1267 optimal weight: 3.9990 chunk 2285 optimal weight: 3.9990 chunk 893 optimal weight: 7.9990 chunk 2629 optimal weight: 10.0000 chunk 2752 optimal weight: 0.7980 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 138 HIS A 193 ASN ** A 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 235 GLN ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 193 ASN ** C 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 138 HIS D 193 ASN ** D 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 HIS G 193 ASN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 193 ASN ** H 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 138 HIS J 193 ASN J 217 ASN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 138 HIS L 193 ASN ** L 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 193 ASN ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 193 ASN ** N 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS P 193 ASN P 217 ASN P 235 GLN ** P 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 193 ASN ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 HIS R 193 ASN R 217 ASN ** R 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 HIS S 193 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 193 ASN ** T 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 44 ASN ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 193 ASN ** W 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 138 HIS X 193 ASN ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 193 ASN ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 138 HIS Z 193 ASN ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 193 ASN 0 215 HIS ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 193 ASN ** 1 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 138 HIS 2 193 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 193 ASN ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 138 HIS 4 193 ASN ** 4 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 403 GLN ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 37 HIS ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 138 HIS c 193 ASN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 51 HIS ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN ** e 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 235 GLN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 138 HIS g 193 ASN g 217 ASN ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 138 HIS h 193 ASN ** h 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 44 ASN ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 138 HIS j 193 ASN j 217 ASN j 235 GLN ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 193 ASN ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 193 ASN l 215 HIS ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 193 ASN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 193 ASN ** o 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 193 ASN ** p 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 138 HIS r 193 ASN r 217 ASN ** r 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 138 HIS s 193 ASN ** s 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 138 HIS t 193 ASN t 217 ASN ** t 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 138 HIS u 193 ASN ** u 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 138 HIS w 193 ASN w 217 ASN w 235 GLN ** w 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 536 GLN ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 138 HIS y 193 ASN ** y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 536 GLN ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 138 HIS 6 193 ASN 6 217 ASN 6 235 GLN ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 88 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8696 moved from start: 0.3701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.042 270000 Angle : 0.670 10.323 369300 Chirality : 0.046 0.269 37800 Planarity : 0.005 0.056 48600 Dihedral : 5.894 35.577 34860 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 13.35 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.73 % Favored : 95.08 % Rotamer Outliers : 0.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.07 % Twisted Proline : 0.00 % Twisted General : 0.32 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.94 (0.04), residues: 32280 helix: -2.79 (0.11), residues: 1020 sheet: -0.26 (0.06), residues: 5760 loop : -1.61 (0.03), residues: 25500 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4989 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 50 poor density : 4939 time to evaluate : 27.114 Fit side-chains outliers start: 50 outliers final: 9 residues processed: 4949 average time/residue: 2.7415 time to fit residues: 13614.6479 Evaluate side-chains 3869 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 9 poor density : 3860 time to evaluate : 30.385 Switching outliers to nearest non-outliers outliers start: 9 outliers final: 0 residues processed: 9 average time/residue: 2.3104 time to fit residues: 61.8983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 2899 optimal weight: 10.0000 chunk 1910 optimal weight: 6.9990 chunk 3077 optimal weight: 6.9990 chunk 1878 optimal weight: 0.8980 chunk 1459 optimal weight: 8.9990 chunk 2139 optimal weight: 2.9990 chunk 3227 optimal weight: 5.9990 chunk 2970 optimal weight: 0.0060 chunk 2570 optimal weight: 2.9990 chunk 266 optimal weight: 10.0000 chunk 1985 optimal weight: 6.9990 overall best weight: 2.5802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 193 ASN ** A 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 401 ASN ** A 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 51 HIS ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 150 ASN ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 193 ASN ** C 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 407 GLN ** C 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 37 HIS ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 138 HIS ** D 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 193 ASN ** D 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 215 HIS ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 HIS G 193 ASN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 193 ASN ** H 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 407 GLN ** H 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS I 51 HIS ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 193 ASN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 215 HIS ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 403 GLN ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 138 HIS ** L 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 193 ASN ** L 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 193 ASN ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 407 GLN ** M 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 51 HIS ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 193 ASN ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 51 HIS ** O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 193 ASN P 235 GLN ** P 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 403 GLN ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 193 ASN ** R 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 HIS ** S 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 193 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 193 ASN ** T 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 407 GLN ** T 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 150 ASN ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 51 HIS ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 193 ASN ** W 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 407 GLN ** W 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 138 HIS ** X 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 193 ASN ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 193 ASN ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 407 GLN ** Y 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 138 HIS Z 193 ASN ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 82 HIS ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 235 GLN ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 193 ASN ** 1 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 407 GLN ** 1 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 138 HIS ** 2 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 193 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 193 ASN ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 407 GLN ** 3 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 193 ASN ** 4 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 403 GLN ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 215 HIS ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 215 HIS ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 138 HIS ** c 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 193 ASN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 HIS d 51 HIS ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN ** e 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 193 ASN ** f 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 407 GLN ** f 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 193 ASN ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 138 HIS h 193 ASN ** h 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 37 HIS i 51 HIS ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 193 ASN ** j 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 193 ASN k 215 HIS ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 82 HIS ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 235 GLN ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 403 GLN ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 215 HIS ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 193 ASN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 407 GLN ** n 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 193 ASN ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 407 GLN ** o 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 193 ASN ** p 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 407 GLN ** p 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 193 ASN ** r 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 138 HIS s 193 ASN ** s 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 193 ASN t 235 GLN ** t 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 138 HIS u 193 ASN ** u 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 51 HIS ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 193 ASN ** w 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 138 HIS ** y 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 193 ASN ** y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 37 HIS z 51 HIS ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 193 ASN ** 6 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 82 HIS ** 7 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 215 HIS 7 235 GLN ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 100 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.3766 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.040 270000 Angle : 0.663 11.479 369300 Chirality : 0.046 0.271 37800 Planarity : 0.005 0.056 48600 Dihedral : 5.775 34.973 34860 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 13.24 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.68 % Favored : 95.13 % Rotamer Outliers : 0.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.14 % Twisted Proline : 0.00 % Twisted General : 0.22 % 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: -1.91 (0.04), residues: 32280 helix: -2.87 (0.11), residues: 1020 sheet: -0.22 (0.06), residues: 5760 loop : -1.59 (0.03), residues: 25500 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 64560 Ramachandran restraints generated. 32280 Oldfield and 0 Emsley and 32280 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5019 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 42 poor density : 4977 time to evaluate : 28.576 Fit side-chains outliers start: 42 outliers final: 0 residues processed: 4990 average time/residue: 3.0071 time to fit residues: 15055.0870 Evaluate side-chains 3871 residues out of total 28080 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 0 poor density : 3871 time to evaluate : 27.677 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 34.9379 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 3240 random chunks: chunk 1576 optimal weight: 2.9990 chunk 2041 optimal weight: 7.9990 chunk 2738 optimal weight: 6.9990 chunk 787 optimal weight: 6.9990 chunk 2370 optimal weight: 4.9990 chunk 379 optimal weight: 10.0000 chunk 714 optimal weight: 5.9990 chunk 2574 optimal weight: 2.9990 chunk 1077 optimal weight: 7.9990 chunk 2643 optimal weight: 3.9990 chunk 325 optimal weight: 5.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 193 ASN ** A 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 150 ASN ** B 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 193 ASN ** C 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 138 HIS D 193 ASN ** D 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 138 HIS ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 193 ASN ** E 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 403 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 138 HIS ** F 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 HIS G 193 ASN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 193 ASN ** H 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS ** I 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 150 ASN ** I 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 138 HIS J 193 ASN ** J 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 138 HIS ** K 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 403 GLN ** K 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 138 HIS L 193 ASN ** L 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 193 ASN ** M 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 138 HIS ** P 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 401 ASN ** Q 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 138 HIS ** Q 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 193 ASN ** Q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 403 GLN ** Q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 HIS R 193 ASN ** R 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 HIS S 193 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 193 ASN ** T 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 138 HIS U 150 ASN ** U 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 193 ASN ** W 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 138 HIS X 193 ASN ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 193 ASN ** Y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 138 HIS Z 193 ASN ** Z 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 138 HIS ** 0 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 193 ASN ** 1 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 138 HIS 2 193 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 193 ASN ** 3 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 138 HIS 4 193 ASN ** 4 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 82 HIS ** 5 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 138 HIS ** 5 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 193 ASN 5 235 GLN ** 5 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 403 GLN ** 5 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 138 HIS ** a 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 403 GLN ** a 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 138 HIS ** b 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 403 GLN ** b 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 138 HIS ** c 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 193 ASN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 HIS ** d 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 193 ASN ** e 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 303 GLN ** e 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 193 ASN ** f 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 138 HIS g 193 ASN ** g 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 138 HIS h 193 ASN ** h 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 37 HIS ** i 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 138 HIS j 193 ASN j 235 GLN ** j 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 138 HIS ** k 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 138 HIS ** l 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 403 GLN ** l 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 138 HIS ** m 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 193 ASN ** n 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 193 ASN ** o 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 193 ASN ** p 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 138 HIS q 150 ASN ** q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 138 HIS r 193 ASN r 235 GLN ** r 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 138 HIS s 193 ASN ** s 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 138 HIS t 193 ASN t 235 GLN ** t 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 138 HIS ** u 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 193 ASN ** u 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 150 ASN ** v 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 138 HIS w 193 ASN w 235 GLN ** w 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 150 ASN ** x 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 138 HIS y 193 ASN ** y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 37 HIS ** z 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 138 HIS 6 193 ASN 6 235 GLN ** 6 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 138 HIS ** 7 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 403 GLN ** 7 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 101 ------------------------------------------------------------------------------- Group ADP refinement ******************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3306 r_free = 0.3306 target = 0.126864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2934 r_free = 0.2934 target = 0.098656 restraints weight = 361550.657| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2978 r_free = 0.2978 target = 0.101787 restraints weight = 223147.896| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3005 r_free = 0.3005 target = 0.103780 restraints weight = 169286.503| |-----------------------------------------------------------------------------| GEOMETRY RESTRAINTS LIBRARY: GEOSTD + MONOMER LIBRARY + CDL V1.2 DEVIATIONS FROM IDEAL VALUES. BOND : 0.006 0.060 270000 ANGLE : 0.712 11.562 369300 CHIRALITY : 0.049 0.293 37800 PLANARITY : 0.005 0.056 48600 DIHEDRAL : 6.106 35.998 34860 MIN NONBONDED DISTANCE : 1.994 MOLPROBITY STATISTICS. ALL-ATOM CLASHSCORE : 14.00 RAMACHANDRAN PLOT: OUTLIERS : 0.19 % ALLOWED : 5.06 % FAVORED : 94.76 % ROTAMER OUTLIERS : 0.16 % CBETA DEVIATIONS : 0.00 % PEPTIDE PLANE: CIS-PROLINE : 8.33 % CIS-GENERAL : 2.06 % TWISTED PROLINE : 0.00 % TWISTED GENERAL : 0.32 % 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: -2.04 (0.04), RESIDUES: 32280 HELIX: -3.05 (0.10), RESIDUES: 1020 SHEET: -0.49 (0.05), RESIDUES: 7320 LOOP : -1.68 (0.03), RESIDUES: 23940 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8493 moved from start: 0.3707 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.006 0.060 270000 Angle : 0.712 11.562 369300 Chirality : 0.049 0.293 37800 Planarity : 0.005 0.056 48600 Dihedral : 6.106 35.998 34860 Min Nonbonded Distance : 1.994 Molprobity Statistics. All-atom Clashscore : 14.00 Ramachandran Plot: Outliers : 0.19 % Allowed : 5.06 % Favored : 94.76 % Rotamer Outliers : 0.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 2.06 % Twisted Proline : 0.00 % Twisted General : 0.32 % 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: -2.04 (0.04), residues: 32280 helix: -3.05 (0.10), residues: 1020 sheet: -0.49 (0.05), residues: 7320 loop : -1.68 (0.03), residues: 23940 =============================================================================== Job complete usr+sys time: 156498.94 seconds wall clock time: 2712 minutes 11.10 seconds (162731.10 seconds total)