Starting phenix.real_space_refine on Thu Mar 14 11:06:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dn9_27558/03_2024/8dn9_27558.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dn9_27558/03_2024/8dn9_27558.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dn9_27558/03_2024/8dn9_27558.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dn9_27558/03_2024/8dn9_27558.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dn9_27558/03_2024/8dn9_27558.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dn9_27558/03_2024/8dn9_27558.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.004 sd= 0.047 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 300 5.16 5 C 75600 2.51 5 N 20940 2.21 5 O 24240 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 41": "OE1" <-> "OE2" Residue "A GLU 202": "OE1" <-> "OE2" Residue "B GLU 41": "OE1" <-> "OE2" Residue "B GLU 202": "OE1" <-> "OE2" Residue "C GLU 41": "OE1" <-> "OE2" Residue "C GLU 202": "OE1" <-> "OE2" Residue "D GLU 41": "OE1" <-> "OE2" Residue "D GLU 202": "OE1" <-> "OE2" Residue "E GLU 41": "OE1" <-> "OE2" Residue "E GLU 202": "OE1" <-> "OE2" Residue "F GLU 41": "OE1" <-> "OE2" Residue "F GLU 202": "OE1" <-> "OE2" Residue "G GLU 41": "OE1" <-> "OE2" Residue "G GLU 202": "OE1" <-> "OE2" Residue "H GLU 41": "OE1" <-> "OE2" Residue "H GLU 202": "OE1" <-> "OE2" Residue "I GLU 41": "OE1" <-> "OE2" Residue "I GLU 202": "OE1" <-> "OE2" Residue "J GLU 41": "OE1" <-> "OE2" Residue "J GLU 202": "OE1" <-> "OE2" Residue "K GLU 41": "OE1" <-> "OE2" Residue "K GLU 202": "OE1" <-> "OE2" Residue "L GLU 41": "OE1" <-> "OE2" Residue "L GLU 202": "OE1" <-> "OE2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M GLU 202": "OE1" <-> "OE2" Residue "N GLU 41": "OE1" <-> "OE2" Residue "N GLU 202": "OE1" <-> "OE2" Residue "O GLU 41": "OE1" <-> "OE2" Residue "O GLU 202": "OE1" <-> "OE2" Residue "P GLU 41": "OE1" <-> "OE2" Residue "P GLU 202": "OE1" <-> "OE2" Residue "Q GLU 41": "OE1" <-> "OE2" Residue "Q GLU 202": "OE1" <-> "OE2" Residue "R GLU 41": "OE1" <-> "OE2" Residue "R GLU 202": "OE1" <-> "OE2" Residue "S GLU 41": "OE1" <-> "OE2" Residue "S GLU 202": "OE1" <-> "OE2" Residue "T GLU 41": "OE1" <-> "OE2" Residue "T GLU 202": "OE1" <-> "OE2" Residue "U GLU 41": "OE1" <-> "OE2" Residue "U GLU 202": "OE1" <-> "OE2" Residue "V GLU 41": "OE1" <-> "OE2" Residue "V GLU 202": "OE1" <-> "OE2" Residue "W GLU 41": "OE1" <-> "OE2" Residue "W GLU 202": "OE1" <-> "OE2" Residue "X GLU 41": "OE1" <-> "OE2" Residue "X GLU 202": "OE1" <-> "OE2" Residue "Y GLU 41": "OE1" <-> "OE2" Residue "Y GLU 202": "OE1" <-> "OE2" Residue "Z GLU 41": "OE1" <-> "OE2" Residue "Z GLU 202": "OE1" <-> "OE2" Residue "0 GLU 41": "OE1" <-> "OE2" Residue "0 GLU 202": "OE1" <-> "OE2" Residue "1 GLU 41": "OE1" <-> "OE2" Residue "1 GLU 202": "OE1" <-> "OE2" Residue "2 GLU 41": "OE1" <-> "OE2" Residue "2 GLU 202": "OE1" <-> "OE2" Residue "3 GLU 41": "OE1" <-> "OE2" Residue "3 GLU 202": "OE1" <-> "OE2" Residue "4 GLU 41": "OE1" <-> "OE2" Residue "4 GLU 202": "OE1" <-> "OE2" Residue "5 GLU 41": "OE1" <-> "OE2" Residue "5 GLU 202": "OE1" <-> "OE2" Residue "6 GLU 41": "OE1" <-> "OE2" Residue "6 GLU 202": "OE1" <-> "OE2" Residue "7 GLU 41": "OE1" <-> "OE2" Residue "7 GLU 202": "OE1" <-> "OE2" Residue "8 GLU 41": "OE1" <-> "OE2" Residue "8 GLU 202": "OE1" <-> "OE2" Residue "9 GLU 41": "OE1" <-> "OE2" Residue "9 GLU 202": "OE1" <-> "OE2" Residue "a GLU 41": "OE1" <-> "OE2" Residue "a GLU 202": "OE1" <-> "OE2" Residue "b GLU 41": "OE1" <-> "OE2" Residue "b GLU 202": "OE1" <-> "OE2" Residue "c GLU 41": "OE1" <-> "OE2" Residue "c GLU 202": "OE1" <-> "OE2" Residue "d GLU 41": "OE1" <-> "OE2" Residue "d GLU 202": "OE1" <-> "OE2" Residue "e GLU 41": "OE1" <-> "OE2" Residue "e GLU 202": "OE1" <-> "OE2" Residue "f GLU 41": "OE1" <-> "OE2" Residue "f GLU 202": "OE1" <-> "OE2" Residue "g GLU 41": "OE1" <-> "OE2" Residue "g GLU 202": "OE1" <-> "OE2" Residue "h GLU 41": "OE1" <-> "OE2" Residue "h GLU 202": "OE1" <-> "OE2" Residue "i GLU 41": "OE1" <-> "OE2" Residue "i GLU 202": "OE1" <-> "OE2" Residue "j GLU 41": "OE1" <-> "OE2" Residue "j GLU 202": "OE1" <-> "OE2" Residue "k GLU 41": "OE1" <-> "OE2" Residue "k GLU 202": "OE1" <-> "OE2" Residue "l GLU 41": "OE1" <-> "OE2" Residue "l GLU 202": "OE1" <-> "OE2" Residue "m GLU 41": "OE1" <-> "OE2" Residue "m GLU 202": "OE1" <-> "OE2" Residue "n GLU 41": "OE1" <-> "OE2" Residue "n GLU 202": "OE1" <-> "OE2" Residue "o GLU 41": "OE1" <-> "OE2" Residue "o GLU 202": "OE1" <-> "OE2" Residue "p GLU 41": "OE1" <-> "OE2" Residue "p GLU 202": "OE1" <-> "OE2" Residue "q GLU 41": "OE1" <-> "OE2" Residue "q GLU 202": "OE1" <-> "OE2" Residue "r GLU 41": "OE1" <-> "OE2" Residue "r GLU 202": "OE1" <-> "OE2" Residue "s GLU 41": "OE1" <-> "OE2" Residue "s GLU 202": "OE1" <-> "OE2" Residue "t GLU 41": "OE1" <-> "OE2" Residue "t GLU 202": "OE1" <-> "OE2" Residue "u GLU 41": "OE1" <-> "OE2" Residue "u GLU 202": "OE1" <-> "OE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "v GLU 202": "OE1" <-> "OE2" Residue "w GLU 41": "OE1" <-> "OE2" Residue "w GLU 202": "OE1" <-> "OE2" Residue "x GLU 41": "OE1" <-> "OE2" Residue "x GLU 202": "OE1" <-> "OE2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121080 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "B" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "C" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "D" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "E" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "F" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "G" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "H" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "I" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "J" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "K" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "L" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "M" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "N" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "O" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "P" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "Q" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "R" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "S" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "T" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "U" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "V" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "W" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "X" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "Y" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "Z" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "0" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "1" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "2" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "3" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "4" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "5" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "6" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "7" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "8" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "9" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "a" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "b" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "c" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "d" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "e" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "f" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "g" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "h" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "i" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "j" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "k" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "l" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "m" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "n" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "o" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "p" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "q" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "r" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "s" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "t" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "u" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "v" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "w" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Chain: "x" Number of atoms: 2018 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Conformer: "B" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} bond proxies already assigned to first conformer: 2033 Residues with excluded nonbonded symmetry interactions: 60 residue: pdb=" N APHE A 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE A 225 " occ=0.50 residue: pdb=" N APHE B 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE B 225 " occ=0.50 residue: pdb=" N APHE C 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE C 225 " occ=0.50 residue: pdb=" N APHE D 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE D 225 " occ=0.50 residue: pdb=" N APHE E 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE E 225 " occ=0.50 residue: pdb=" N APHE F 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE F 225 " occ=0.50 residue: pdb=" N APHE G 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE G 225 " occ=0.50 residue: pdb=" N APHE H 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE H 225 " occ=0.50 residue: pdb=" N APHE I 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE I 225 " occ=0.50 residue: pdb=" N APHE J 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE J 225 " occ=0.50 residue: pdb=" N APHE K 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE K 225 " occ=0.50 residue: pdb=" N APHE L 225 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE L 225 " occ=0.50 ... (remaining 48 not shown) Time building chain proxies: 86.04, per 1000 atoms: 0.71 Number of scatterers: 121080 At special positions: 0 Unit cell: (242.97, 242.97, 242.97, 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 300 16.00 O 24240 8.00 N 20940 7.00 C 75600 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.28 Conformation dependent library (CDL) restraints added in 31.2 seconds 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29520 Finding SS restraints... Secondary structure from input PDB file: 540 helices and 240 sheets defined 38.3% alpha, 33.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.57 Creating SS restraints... Processing helix chain 'A' and resid 5 through 9 Processing helix chain 'A' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG A 24 " --> pdb=" O ASP A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL A 36 " --> pdb=" O ALA A 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL A 37 " --> pdb=" O GLY A 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 32 through 37' Processing helix chain 'A' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU A 92 " --> pdb=" O ILE A 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG A 93 " --> pdb=" O ASP A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 120 Processing helix chain 'A' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA A 151 " --> pdb=" O GLN A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 183 Processing helix chain 'A' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS A 193 " --> pdb=" O PRO A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 258 No H-bonds generated for 'chain 'A' and resid 256 through 258' Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG B 24 " --> pdb=" O ASP B 20 " (cutoff:3.500A) Processing helix chain 'B' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL B 36 " --> pdb=" O ALA B 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL B 37 " --> pdb=" O GLY B 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 32 through 37' Processing helix chain 'B' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU B 92 " --> pdb=" O ILE B 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG B 93 " --> pdb=" O ASP B 89 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 120 Processing helix chain 'B' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA B 151 " --> pdb=" O GLN B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 183 Processing helix chain 'B' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS B 193 " --> pdb=" O PRO B 189 " (cutoff:3.500A) Processing helix chain 'B' and resid 256 through 258 No H-bonds generated for 'chain 'B' and resid 256 through 258' Processing helix chain 'C' and resid 5 through 9 Processing helix chain 'C' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG C 24 " --> pdb=" O ASP C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL C 36 " --> pdb=" O ALA C 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL C 37 " --> pdb=" O GLY C 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 32 through 37' Processing helix chain 'C' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU C 92 " --> pdb=" O ILE C 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG C 93 " --> pdb=" O ASP C 89 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 120 Processing helix chain 'C' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA C 151 " --> pdb=" O GLN C 147 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 183 Processing helix chain 'C' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS C 193 " --> pdb=" O PRO C 189 " (cutoff:3.500A) Processing helix chain 'C' and resid 256 through 258 No H-bonds generated for 'chain 'C' and resid 256 through 258' Processing helix chain 'D' and resid 5 through 9 Processing helix chain 'D' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG D 24 " --> pdb=" O ASP D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL D 36 " --> pdb=" O ALA D 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL D 37 " --> pdb=" O GLY D 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 32 through 37' Processing helix chain 'D' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU D 92 " --> pdb=" O ILE D 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG D 93 " --> pdb=" O ASP D 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 120 Processing helix chain 'D' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA D 151 " --> pdb=" O GLN D 147 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 183 Processing helix chain 'D' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS D 193 " --> pdb=" O PRO D 189 " (cutoff:3.500A) Processing helix chain 'D' and resid 256 through 258 No H-bonds generated for 'chain 'D' and resid 256 through 258' Processing helix chain 'E' and resid 5 through 9 Processing helix chain 'E' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG E 24 " --> pdb=" O ASP E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL E 36 " --> pdb=" O ALA E 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL E 37 " --> pdb=" O GLY E 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 32 through 37' Processing helix chain 'E' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU E 92 " --> pdb=" O ILE E 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG E 93 " --> pdb=" O ASP E 89 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 120 Processing helix chain 'E' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA E 151 " --> pdb=" O GLN E 147 " (cutoff:3.500A) Processing helix chain 'E' and resid 174 through 183 Processing helix chain 'E' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS E 193 " --> pdb=" O PRO E 189 " (cutoff:3.500A) Processing helix chain 'E' and resid 256 through 258 No H-bonds generated for 'chain 'E' and resid 256 through 258' Processing helix chain 'F' and resid 5 through 9 Processing helix chain 'F' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG F 24 " --> pdb=" O ASP F 20 " (cutoff:3.500A) Processing helix chain 'F' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL F 36 " --> pdb=" O ALA F 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL F 37 " --> pdb=" O GLY F 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 32 through 37' Processing helix chain 'F' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU F 92 " --> pdb=" O ILE F 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG F 93 " --> pdb=" O ASP F 89 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 120 Processing helix chain 'F' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA F 151 " --> pdb=" O GLN F 147 " (cutoff:3.500A) Processing helix chain 'F' and resid 174 through 183 Processing helix chain 'F' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS F 193 " --> pdb=" O PRO F 189 " (cutoff:3.500A) Processing helix chain 'F' and resid 256 through 258 No H-bonds generated for 'chain 'F' and resid 256 through 258' Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG G 24 " --> pdb=" O ASP G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL G 36 " --> pdb=" O ALA G 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL G 37 " --> pdb=" O GLY G 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 32 through 37' Processing helix chain 'G' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU G 92 " --> pdb=" O ILE G 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG G 93 " --> pdb=" O ASP G 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 100 through 120 Processing helix chain 'G' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA G 151 " --> pdb=" O GLN G 147 " (cutoff:3.500A) Processing helix chain 'G' and resid 174 through 183 Processing helix chain 'G' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS G 193 " --> pdb=" O PRO G 189 " (cutoff:3.500A) Processing helix chain 'G' and resid 256 through 258 No H-bonds generated for 'chain 'G' and resid 256 through 258' Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG H 24 " --> pdb=" O ASP H 20 " (cutoff:3.500A) Processing helix chain 'H' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL H 36 " --> pdb=" O ALA H 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL H 37 " --> pdb=" O GLY H 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 32 through 37' Processing helix chain 'H' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU H 92 " --> pdb=" O ILE H 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG H 93 " --> pdb=" O ASP H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 100 through 120 Processing helix chain 'H' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA H 151 " --> pdb=" O GLN H 147 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 183 Processing helix chain 'H' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS H 193 " --> pdb=" O PRO H 189 " (cutoff:3.500A) Processing helix chain 'H' and resid 256 through 258 No H-bonds generated for 'chain 'H' and resid 256 through 258' Processing helix chain 'I' and resid 5 through 9 Processing helix chain 'I' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG I 24 " --> pdb=" O ASP I 20 " (cutoff:3.500A) Processing helix chain 'I' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL I 36 " --> pdb=" O ALA I 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL I 37 " --> pdb=" O GLY I 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 32 through 37' Processing helix chain 'I' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU I 92 " --> pdb=" O ILE I 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG I 93 " --> pdb=" O ASP I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 100 through 120 Processing helix chain 'I' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA I 151 " --> pdb=" O GLN I 147 " (cutoff:3.500A) Processing helix chain 'I' and resid 174 through 183 Processing helix chain 'I' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS I 193 " --> pdb=" O PRO I 189 " (cutoff:3.500A) Processing helix chain 'I' and resid 256 through 258 No H-bonds generated for 'chain 'I' and resid 256 through 258' Processing helix chain 'J' and resid 5 through 9 Processing helix chain 'J' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG J 24 " --> pdb=" O ASP J 20 " (cutoff:3.500A) Processing helix chain 'J' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL J 36 " --> pdb=" O ALA J 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL J 37 " --> pdb=" O GLY J 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 32 through 37' Processing helix chain 'J' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU J 92 " --> pdb=" O ILE J 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG J 93 " --> pdb=" O ASP J 89 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 120 Processing helix chain 'J' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA J 151 " --> pdb=" O GLN J 147 " (cutoff:3.500A) Processing helix chain 'J' and resid 174 through 183 Processing helix chain 'J' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS J 193 " --> pdb=" O PRO J 189 " (cutoff:3.500A) Processing helix chain 'J' and resid 256 through 258 No H-bonds generated for 'chain 'J' and resid 256 through 258' Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG K 24 " --> pdb=" O ASP K 20 " (cutoff:3.500A) Processing helix chain 'K' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL K 36 " --> pdb=" O ALA K 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL K 37 " --> pdb=" O GLY K 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 32 through 37' Processing helix chain 'K' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU K 92 " --> pdb=" O ILE K 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG K 93 " --> pdb=" O ASP K 89 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 120 Processing helix chain 'K' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA K 151 " --> pdb=" O GLN K 147 " (cutoff:3.500A) Processing helix chain 'K' and resid 174 through 183 Processing helix chain 'K' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS K 193 " --> pdb=" O PRO K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 256 through 258 No H-bonds generated for 'chain 'K' and resid 256 through 258' Processing helix chain 'L' and resid 5 through 9 Processing helix chain 'L' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG L 24 " --> pdb=" O ASP L 20 " (cutoff:3.500A) Processing helix chain 'L' and resid 32 through 37 removed outlier: 3.738A pdb=" N VAL L 36 " --> pdb=" O ALA L 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL L 37 " --> pdb=" O GLY L 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 32 through 37' Processing helix chain 'L' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU L 92 " --> pdb=" O ILE L 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG L 93 " --> pdb=" O ASP L 89 " (cutoff:3.500A) Processing helix chain 'L' and resid 100 through 120 Processing helix chain 'L' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA L 151 " --> pdb=" O GLN L 147 " (cutoff:3.500A) Processing helix chain 'L' and resid 174 through 183 Processing helix chain 'L' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS L 193 " --> pdb=" O PRO L 189 " (cutoff:3.500A) Processing helix chain 'L' and resid 256 through 258 No H-bonds generated for 'chain 'L' and resid 256 through 258' Processing helix chain 'M' and resid 5 through 9 Processing helix chain 'M' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG M 24 " --> pdb=" O ASP M 20 " (cutoff:3.500A) Processing helix chain 'M' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL M 36 " --> pdb=" O ALA M 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL M 37 " --> pdb=" O GLY M 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 32 through 37' Processing helix chain 'M' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU M 92 " --> pdb=" O ILE M 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG M 93 " --> pdb=" O ASP M 89 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 120 Processing helix chain 'M' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA M 151 " --> pdb=" O GLN M 147 " (cutoff:3.500A) Processing helix chain 'M' and resid 174 through 183 Processing helix chain 'M' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS M 193 " --> pdb=" O PRO M 189 " (cutoff:3.500A) Processing helix chain 'M' and resid 256 through 258 No H-bonds generated for 'chain 'M' and resid 256 through 258' Processing helix chain 'N' and resid 5 through 9 Processing helix chain 'N' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG N 24 " --> pdb=" O ASP N 20 " (cutoff:3.500A) Processing helix chain 'N' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL N 36 " --> pdb=" O ALA N 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL N 37 " --> pdb=" O GLY N 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 32 through 37' Processing helix chain 'N' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU N 92 " --> pdb=" O ILE N 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG N 93 " --> pdb=" O ASP N 89 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 120 Processing helix chain 'N' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA N 151 " --> pdb=" O GLN N 147 " (cutoff:3.500A) Processing helix chain 'N' and resid 174 through 183 Processing helix chain 'N' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS N 193 " --> pdb=" O PRO N 189 " (cutoff:3.500A) Processing helix chain 'N' and resid 256 through 258 No H-bonds generated for 'chain 'N' and resid 256 through 258' Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG O 24 " --> pdb=" O ASP O 20 " (cutoff:3.500A) Processing helix chain 'O' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL O 36 " --> pdb=" O ALA O 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL O 37 " --> pdb=" O GLY O 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 32 through 37' Processing helix chain 'O' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU O 92 " --> pdb=" O ILE O 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG O 93 " --> pdb=" O ASP O 89 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 120 Processing helix chain 'O' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA O 151 " --> pdb=" O GLN O 147 " (cutoff:3.500A) Processing helix chain 'O' and resid 174 through 183 Processing helix chain 'O' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS O 193 " --> pdb=" O PRO O 189 " (cutoff:3.500A) Processing helix chain 'O' and resid 256 through 258 No H-bonds generated for 'chain 'O' and resid 256 through 258' Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG P 24 " --> pdb=" O ASP P 20 " (cutoff:3.500A) Processing helix chain 'P' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL P 36 " --> pdb=" O ALA P 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL P 37 " --> pdb=" O GLY P 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 32 through 37' Processing helix chain 'P' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU P 92 " --> pdb=" O ILE P 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG P 93 " --> pdb=" O ASP P 89 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 120 Processing helix chain 'P' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA P 151 " --> pdb=" O GLN P 147 " (cutoff:3.500A) Processing helix chain 'P' and resid 174 through 183 Processing helix chain 'P' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS P 193 " --> pdb=" O PRO P 189 " (cutoff:3.500A) Processing helix chain 'P' and resid 256 through 258 No H-bonds generated for 'chain 'P' and resid 256 through 258' Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG Q 24 " --> pdb=" O ASP Q 20 " (cutoff:3.500A) Processing helix chain 'Q' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL Q 36 " --> pdb=" O ALA Q 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL Q 37 " --> pdb=" O GLY Q 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 32 through 37' Processing helix chain 'Q' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU Q 92 " --> pdb=" O ILE Q 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG Q 93 " --> pdb=" O ASP Q 89 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 120 Processing helix chain 'Q' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA Q 151 " --> pdb=" O GLN Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 174 through 183 Processing helix chain 'Q' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS Q 193 " --> pdb=" O PRO Q 189 " (cutoff:3.500A) Processing helix chain 'Q' and resid 256 through 258 No H-bonds generated for 'chain 'Q' and resid 256 through 258' Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG R 24 " --> pdb=" O ASP R 20 " (cutoff:3.500A) Processing helix chain 'R' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL R 36 " --> pdb=" O ALA R 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL R 37 " --> pdb=" O GLY R 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 32 through 37' Processing helix chain 'R' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU R 92 " --> pdb=" O ILE R 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG R 93 " --> pdb=" O ASP R 89 " (cutoff:3.500A) Processing helix chain 'R' and resid 100 through 120 Processing helix chain 'R' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA R 151 " --> pdb=" O GLN R 147 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 183 Processing helix chain 'R' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS R 193 " --> pdb=" O PRO R 189 " (cutoff:3.500A) Processing helix chain 'R' and resid 256 through 258 No H-bonds generated for 'chain 'R' and resid 256 through 258' Processing helix chain 'S' and resid 5 through 9 Processing helix chain 'S' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG S 24 " --> pdb=" O ASP S 20 " (cutoff:3.500A) Processing helix chain 'S' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL S 36 " --> pdb=" O ALA S 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL S 37 " --> pdb=" O GLY S 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 32 through 37' Processing helix chain 'S' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU S 92 " --> pdb=" O ILE S 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG S 93 " --> pdb=" O ASP S 89 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 120 Processing helix chain 'S' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA S 151 " --> pdb=" O GLN S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 174 through 183 Processing helix chain 'S' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS S 193 " --> pdb=" O PRO S 189 " (cutoff:3.500A) Processing helix chain 'S' and resid 256 through 258 No H-bonds generated for 'chain 'S' and resid 256 through 258' Processing helix chain 'T' and resid 5 through 9 Processing helix chain 'T' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG T 24 " --> pdb=" O ASP T 20 " (cutoff:3.500A) Processing helix chain 'T' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL T 36 " --> pdb=" O ALA T 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL T 37 " --> pdb=" O GLY T 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 32 through 37' Processing helix chain 'T' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU T 92 " --> pdb=" O ILE T 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG T 93 " --> pdb=" O ASP T 89 " (cutoff:3.500A) Processing helix chain 'T' and resid 100 through 120 Processing helix chain 'T' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA T 151 " --> pdb=" O GLN T 147 " (cutoff:3.500A) Processing helix chain 'T' and resid 174 through 183 Processing helix chain 'T' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS T 193 " --> pdb=" O PRO T 189 " (cutoff:3.500A) Processing helix chain 'T' and resid 256 through 258 No H-bonds generated for 'chain 'T' and resid 256 through 258' Processing helix chain 'U' and resid 5 through 9 Processing helix chain 'U' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG U 24 " --> pdb=" O ASP U 20 " (cutoff:3.500A) Processing helix chain 'U' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL U 36 " --> pdb=" O ALA U 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL U 37 " --> pdb=" O GLY U 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 32 through 37' Processing helix chain 'U' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU U 92 " --> pdb=" O ILE U 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG U 93 " --> pdb=" O ASP U 89 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 120 Processing helix chain 'U' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA U 151 " --> pdb=" O GLN U 147 " (cutoff:3.500A) Processing helix chain 'U' and resid 174 through 183 Processing helix chain 'U' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS U 193 " --> pdb=" O PRO U 189 " (cutoff:3.500A) Processing helix chain 'U' and resid 256 through 258 No H-bonds generated for 'chain 'U' and resid 256 through 258' Processing helix chain 'V' and resid 5 through 9 Processing helix chain 'V' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG V 24 " --> pdb=" O ASP V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL V 36 " --> pdb=" O ALA V 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL V 37 " --> pdb=" O GLY V 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 32 through 37' Processing helix chain 'V' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU V 92 " --> pdb=" O ILE V 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG V 93 " --> pdb=" O ASP V 89 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 120 Processing helix chain 'V' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA V 151 " --> pdb=" O GLN V 147 " (cutoff:3.500A) Processing helix chain 'V' and resid 174 through 183 Processing helix chain 'V' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS V 193 " --> pdb=" O PRO V 189 " (cutoff:3.500A) Processing helix chain 'V' and resid 256 through 258 No H-bonds generated for 'chain 'V' and resid 256 through 258' Processing helix chain 'W' and resid 5 through 9 Processing helix chain 'W' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG W 24 " --> pdb=" O ASP W 20 " (cutoff:3.500A) Processing helix chain 'W' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL W 36 " --> pdb=" O ALA W 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL W 37 " --> pdb=" O GLY W 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 32 through 37' Processing helix chain 'W' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU W 92 " --> pdb=" O ILE W 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG W 93 " --> pdb=" O ASP W 89 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 120 Processing helix chain 'W' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA W 151 " --> pdb=" O GLN W 147 " (cutoff:3.500A) Processing helix chain 'W' and resid 174 through 183 Processing helix chain 'W' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS W 193 " --> pdb=" O PRO W 189 " (cutoff:3.500A) Processing helix chain 'W' and resid 256 through 258 No H-bonds generated for 'chain 'W' and resid 256 through 258' Processing helix chain 'X' and resid 5 through 9 Processing helix chain 'X' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG X 24 " --> pdb=" O ASP X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL X 36 " --> pdb=" O ALA X 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL X 37 " --> pdb=" O GLY X 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 32 through 37' Processing helix chain 'X' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU X 92 " --> pdb=" O ILE X 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG X 93 " --> pdb=" O ASP X 89 " (cutoff:3.500A) Processing helix chain 'X' and resid 100 through 120 Processing helix chain 'X' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA X 151 " --> pdb=" O GLN X 147 " (cutoff:3.500A) Processing helix chain 'X' and resid 174 through 183 Processing helix chain 'X' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS X 193 " --> pdb=" O PRO X 189 " (cutoff:3.500A) Processing helix chain 'X' and resid 256 through 258 No H-bonds generated for 'chain 'X' and resid 256 through 258' Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG Y 24 " --> pdb=" O ASP Y 20 " (cutoff:3.500A) Processing helix chain 'Y' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL Y 36 " --> pdb=" O ALA Y 32 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 32 through 37' Processing helix chain 'Y' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU Y 92 " --> pdb=" O ILE Y 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG Y 93 " --> pdb=" O ASP Y 89 " (cutoff:3.500A) Processing helix chain 'Y' and resid 100 through 120 Processing helix chain 'Y' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA Y 151 " --> pdb=" O GLN Y 147 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 183 Processing helix chain 'Y' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS Y 193 " --> pdb=" O PRO Y 189 " (cutoff:3.500A) Processing helix chain 'Y' and resid 256 through 258 No H-bonds generated for 'chain 'Y' and resid 256 through 258' Processing helix chain 'Z' and resid 5 through 9 Processing helix chain 'Z' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG Z 24 " --> pdb=" O ASP Z 20 " (cutoff:3.500A) Processing helix chain 'Z' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL Z 36 " --> pdb=" O ALA Z 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL Z 37 " --> pdb=" O GLY Z 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 32 through 37' Processing helix chain 'Z' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU Z 92 " --> pdb=" O ILE Z 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG Z 93 " --> pdb=" O ASP Z 89 " (cutoff:3.500A) Processing helix chain 'Z' and resid 100 through 120 Processing helix chain 'Z' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA Z 151 " --> pdb=" O GLN Z 147 " (cutoff:3.500A) Processing helix chain 'Z' and resid 174 through 183 Processing helix chain 'Z' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS Z 193 " --> pdb=" O PRO Z 189 " (cutoff:3.500A) Processing helix chain 'Z' and resid 256 through 258 No H-bonds generated for 'chain 'Z' and resid 256 through 258' Processing helix chain '0' and resid 5 through 9 Processing helix chain '0' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG 0 24 " --> pdb=" O ASP 0 20 " (cutoff:3.500A) Processing helix chain '0' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL 0 36 " --> pdb=" O ALA 0 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 0 37 " --> pdb=" O GLY 0 33 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 32 through 37' Processing helix chain '0' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 0 92 " --> pdb=" O ILE 0 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG 0 93 " --> pdb=" O ASP 0 89 " (cutoff:3.500A) Processing helix chain '0' and resid 100 through 120 Processing helix chain '0' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA 0 151 " --> pdb=" O GLN 0 147 " (cutoff:3.500A) Processing helix chain '0' and resid 174 through 183 Processing helix chain '0' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 0 193 " --> pdb=" O PRO 0 189 " (cutoff:3.500A) Processing helix chain '0' and resid 256 through 258 No H-bonds generated for 'chain '0' and resid 256 through 258' Processing helix chain '1' and resid 5 through 9 Processing helix chain '1' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG 1 24 " --> pdb=" O ASP 1 20 " (cutoff:3.500A) Processing helix chain '1' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 1 36 " --> pdb=" O ALA 1 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 1 37 " --> pdb=" O GLY 1 33 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 32 through 37' Processing helix chain '1' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 1 92 " --> pdb=" O ILE 1 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG 1 93 " --> pdb=" O ASP 1 89 " (cutoff:3.500A) Processing helix chain '1' and resid 100 through 120 Processing helix chain '1' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA 1 151 " --> pdb=" O GLN 1 147 " (cutoff:3.500A) Processing helix chain '1' and resid 174 through 183 Processing helix chain '1' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 1 193 " --> pdb=" O PRO 1 189 " (cutoff:3.500A) Processing helix chain '1' and resid 256 through 258 No H-bonds generated for 'chain '1' and resid 256 through 258' Processing helix chain '2' and resid 5 through 9 Processing helix chain '2' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG 2 24 " --> pdb=" O ASP 2 20 " (cutoff:3.500A) Processing helix chain '2' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 2 36 " --> pdb=" O ALA 2 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 2 37 " --> pdb=" O GLY 2 33 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 32 through 37' Processing helix chain '2' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 2 92 " --> pdb=" O ILE 2 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG 2 93 " --> pdb=" O ASP 2 89 " (cutoff:3.500A) Processing helix chain '2' and resid 100 through 120 Processing helix chain '2' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA 2 151 " --> pdb=" O GLN 2 147 " (cutoff:3.500A) Processing helix chain '2' and resid 174 through 183 Processing helix chain '2' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 2 193 " --> pdb=" O PRO 2 189 " (cutoff:3.500A) Processing helix chain '2' and resid 256 through 258 No H-bonds generated for 'chain '2' and resid 256 through 258' Processing helix chain '3' and resid 5 through 9 Processing helix chain '3' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG 3 24 " --> pdb=" O ASP 3 20 " (cutoff:3.500A) Processing helix chain '3' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 3 36 " --> pdb=" O ALA 3 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 3 37 " --> pdb=" O GLY 3 33 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 32 through 37' Processing helix chain '3' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 3 92 " --> pdb=" O ILE 3 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG 3 93 " --> pdb=" O ASP 3 89 " (cutoff:3.500A) Processing helix chain '3' and resid 100 through 120 Processing helix chain '3' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA 3 151 " --> pdb=" O GLN 3 147 " (cutoff:3.500A) Processing helix chain '3' and resid 174 through 183 Processing helix chain '3' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS 3 193 " --> pdb=" O PRO 3 189 " (cutoff:3.500A) Processing helix chain '3' and resid 256 through 258 No H-bonds generated for 'chain '3' and resid 256 through 258' Processing helix chain '4' and resid 5 through 9 Processing helix chain '4' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG 4 24 " --> pdb=" O ASP 4 20 " (cutoff:3.500A) Processing helix chain '4' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 4 36 " --> pdb=" O ALA 4 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 4 37 " --> pdb=" O GLY 4 33 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 32 through 37' Processing helix chain '4' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 4 92 " --> pdb=" O ILE 4 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG 4 93 " --> pdb=" O ASP 4 89 " (cutoff:3.500A) Processing helix chain '4' and resid 100 through 120 Processing helix chain '4' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA 4 151 " --> pdb=" O GLN 4 147 " (cutoff:3.500A) Processing helix chain '4' and resid 174 through 183 Processing helix chain '4' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 4 193 " --> pdb=" O PRO 4 189 " (cutoff:3.500A) Processing helix chain '4' and resid 256 through 258 No H-bonds generated for 'chain '4' and resid 256 through 258' Processing helix chain '5' and resid 5 through 9 Processing helix chain '5' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG 5 24 " --> pdb=" O ASP 5 20 " (cutoff:3.500A) Processing helix chain '5' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 5 36 " --> pdb=" O ALA 5 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 5 37 " --> pdb=" O GLY 5 33 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 32 through 37' Processing helix chain '5' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 5 92 " --> pdb=" O ILE 5 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG 5 93 " --> pdb=" O ASP 5 89 " (cutoff:3.500A) Processing helix chain '5' and resid 100 through 120 Processing helix chain '5' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA 5 151 " --> pdb=" O GLN 5 147 " (cutoff:3.500A) Processing helix chain '5' and resid 174 through 183 Processing helix chain '5' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 5 193 " --> pdb=" O PRO 5 189 " (cutoff:3.500A) Processing helix chain '5' and resid 256 through 258 No H-bonds generated for 'chain '5' and resid 256 through 258' Processing helix chain '6' and resid 5 through 9 Processing helix chain '6' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG 6 24 " --> pdb=" O ASP 6 20 " (cutoff:3.500A) Processing helix chain '6' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 6 36 " --> pdb=" O ALA 6 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 6 37 " --> pdb=" O GLY 6 33 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 32 through 37' Processing helix chain '6' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 6 92 " --> pdb=" O ILE 6 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG 6 93 " --> pdb=" O ASP 6 89 " (cutoff:3.500A) Processing helix chain '6' and resid 100 through 120 Processing helix chain '6' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA 6 151 " --> pdb=" O GLN 6 147 " (cutoff:3.500A) Processing helix chain '6' and resid 174 through 183 Processing helix chain '6' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 6 193 " --> pdb=" O PRO 6 189 " (cutoff:3.500A) Processing helix chain '6' and resid 256 through 258 No H-bonds generated for 'chain '6' and resid 256 through 258' Processing helix chain '7' and resid 5 through 9 Processing helix chain '7' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG 7 24 " --> pdb=" O ASP 7 20 " (cutoff:3.500A) Processing helix chain '7' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 7 36 " --> pdb=" O ALA 7 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 7 37 " --> pdb=" O GLY 7 33 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 32 through 37' Processing helix chain '7' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 7 92 " --> pdb=" O ILE 7 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG 7 93 " --> pdb=" O ASP 7 89 " (cutoff:3.500A) Processing helix chain '7' and resid 100 through 120 Processing helix chain '7' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA 7 151 " --> pdb=" O GLN 7 147 " (cutoff:3.500A) Processing helix chain '7' and resid 174 through 183 Processing helix chain '7' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 7 193 " --> pdb=" O PRO 7 189 " (cutoff:3.500A) Processing helix chain '7' and resid 256 through 258 No H-bonds generated for 'chain '7' and resid 256 through 258' Processing helix chain '8' and resid 5 through 9 Processing helix chain '8' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG 8 24 " --> pdb=" O ASP 8 20 " (cutoff:3.500A) Processing helix chain '8' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL 8 36 " --> pdb=" O ALA 8 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 8 37 " --> pdb=" O GLY 8 33 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 32 through 37' Processing helix chain '8' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 8 92 " --> pdb=" O ILE 8 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG 8 93 " --> pdb=" O ASP 8 89 " (cutoff:3.500A) Processing helix chain '8' and resid 100 through 120 Processing helix chain '8' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA 8 151 " --> pdb=" O GLN 8 147 " (cutoff:3.500A) Processing helix chain '8' and resid 174 through 183 Processing helix chain '8' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 8 193 " --> pdb=" O PRO 8 189 " (cutoff:3.500A) Processing helix chain '8' and resid 256 through 258 No H-bonds generated for 'chain '8' and resid 256 through 258' Processing helix chain '9' and resid 5 through 9 Processing helix chain '9' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG 9 24 " --> pdb=" O ASP 9 20 " (cutoff:3.500A) Processing helix chain '9' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL 9 36 " --> pdb=" O ALA 9 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 9 37 " --> pdb=" O GLY 9 33 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 32 through 37' Processing helix chain '9' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU 9 92 " --> pdb=" O ILE 9 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG 9 93 " --> pdb=" O ASP 9 89 " (cutoff:3.500A) Processing helix chain '9' and resid 100 through 120 Processing helix chain '9' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA 9 151 " --> pdb=" O GLN 9 147 " (cutoff:3.500A) Processing helix chain '9' and resid 174 through 183 Processing helix chain '9' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS 9 193 " --> pdb=" O PRO 9 189 " (cutoff:3.500A) Processing helix chain '9' and resid 256 through 258 No H-bonds generated for 'chain '9' and resid 256 through 258' Processing helix chain 'a' and resid 5 through 9 Processing helix chain 'a' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG a 24 " --> pdb=" O ASP a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL a 36 " --> pdb=" O ALA a 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL a 37 " --> pdb=" O GLY a 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 32 through 37' Processing helix chain 'a' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU a 92 " --> pdb=" O ILE a 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) Processing helix chain 'a' and resid 100 through 120 Processing helix chain 'a' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA a 151 " --> pdb=" O GLN a 147 " (cutoff:3.500A) Processing helix chain 'a' and resid 174 through 183 Processing helix chain 'a' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 256 through 258 No H-bonds generated for 'chain 'a' and resid 256 through 258' Processing helix chain 'b' and resid 5 through 9 Processing helix chain 'b' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG b 24 " --> pdb=" O ASP b 20 " (cutoff:3.500A) Processing helix chain 'b' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL b 36 " --> pdb=" O ALA b 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL b 37 " --> pdb=" O GLY b 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 32 through 37' Processing helix chain 'b' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU b 92 " --> pdb=" O ILE b 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG b 93 " --> pdb=" O ASP b 89 " (cutoff:3.500A) Processing helix chain 'b' and resid 100 through 120 Processing helix chain 'b' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA b 151 " --> pdb=" O GLN b 147 " (cutoff:3.500A) Processing helix chain 'b' and resid 174 through 183 Processing helix chain 'b' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS b 193 " --> pdb=" O PRO b 189 " (cutoff:3.500A) Processing helix chain 'b' and resid 256 through 258 No H-bonds generated for 'chain 'b' and resid 256 through 258' Processing helix chain 'c' and resid 5 through 9 Processing helix chain 'c' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG c 24 " --> pdb=" O ASP c 20 " (cutoff:3.500A) Processing helix chain 'c' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL c 36 " --> pdb=" O ALA c 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL c 37 " --> pdb=" O GLY c 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 32 through 37' Processing helix chain 'c' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU c 92 " --> pdb=" O ILE c 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG c 93 " --> pdb=" O ASP c 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 100 through 120 Processing helix chain 'c' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA c 151 " --> pdb=" O GLN c 147 " (cutoff:3.500A) Processing helix chain 'c' and resid 174 through 183 Processing helix chain 'c' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS c 193 " --> pdb=" O PRO c 189 " (cutoff:3.500A) Processing helix chain 'c' and resid 256 through 258 No H-bonds generated for 'chain 'c' and resid 256 through 258' Processing helix chain 'd' and resid 5 through 9 Processing helix chain 'd' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG d 24 " --> pdb=" O ASP d 20 " (cutoff:3.500A) Processing helix chain 'd' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL d 36 " --> pdb=" O ALA d 32 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL d 37 " --> pdb=" O GLY d 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 32 through 37' Processing helix chain 'd' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU d 92 " --> pdb=" O ILE d 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG d 93 " --> pdb=" O ASP d 89 " (cutoff:3.500A) Processing helix chain 'd' and resid 100 through 120 Processing helix chain 'd' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA d 151 " --> pdb=" O GLN d 147 " (cutoff:3.500A) Processing helix chain 'd' and resid 174 through 183 Processing helix chain 'd' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS d 193 " --> pdb=" O PRO d 189 " (cutoff:3.500A) Processing helix chain 'd' and resid 256 through 258 No H-bonds generated for 'chain 'd' and resid 256 through 258' Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG e 24 " --> pdb=" O ASP e 20 " (cutoff:3.500A) Processing helix chain 'e' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL e 36 " --> pdb=" O ALA e 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL e 37 " --> pdb=" O GLY e 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 32 through 37' Processing helix chain 'e' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU e 92 " --> pdb=" O ILE e 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG e 93 " --> pdb=" O ASP e 89 " (cutoff:3.500A) Processing helix chain 'e' and resid 100 through 120 Processing helix chain 'e' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA e 151 " --> pdb=" O GLN e 147 " (cutoff:3.500A) Processing helix chain 'e' and resid 174 through 183 Processing helix chain 'e' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS e 193 " --> pdb=" O PRO e 189 " (cutoff:3.500A) Processing helix chain 'e' and resid 256 through 258 No H-bonds generated for 'chain 'e' and resid 256 through 258' Processing helix chain 'f' and resid 5 through 9 Processing helix chain 'f' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG f 24 " --> pdb=" O ASP f 20 " (cutoff:3.500A) Processing helix chain 'f' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL f 36 " --> pdb=" O ALA f 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL f 37 " --> pdb=" O GLY f 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 32 through 37' Processing helix chain 'f' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU f 92 " --> pdb=" O ILE f 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG f 93 " --> pdb=" O ASP f 89 " (cutoff:3.500A) Processing helix chain 'f' and resid 100 through 120 Processing helix chain 'f' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA f 151 " --> pdb=" O GLN f 147 " (cutoff:3.500A) Processing helix chain 'f' and resid 174 through 183 Processing helix chain 'f' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS f 193 " --> pdb=" O PRO f 189 " (cutoff:3.500A) Processing helix chain 'f' and resid 256 through 258 No H-bonds generated for 'chain 'f' and resid 256 through 258' Processing helix chain 'g' and resid 5 through 9 Processing helix chain 'g' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG g 24 " --> pdb=" O ASP g 20 " (cutoff:3.500A) Processing helix chain 'g' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL g 36 " --> pdb=" O ALA g 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL g 37 " --> pdb=" O GLY g 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 32 through 37' Processing helix chain 'g' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU g 92 " --> pdb=" O ILE g 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG g 93 " --> pdb=" O ASP g 89 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 120 Processing helix chain 'g' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA g 151 " --> pdb=" O GLN g 147 " (cutoff:3.500A) Processing helix chain 'g' and resid 174 through 183 Processing helix chain 'g' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS g 193 " --> pdb=" O PRO g 189 " (cutoff:3.500A) Processing helix chain 'g' and resid 256 through 258 No H-bonds generated for 'chain 'g' and resid 256 through 258' Processing helix chain 'h' and resid 5 through 9 Processing helix chain 'h' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG h 24 " --> pdb=" O ASP h 20 " (cutoff:3.500A) Processing helix chain 'h' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL h 36 " --> pdb=" O ALA h 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL h 37 " --> pdb=" O GLY h 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 32 through 37' Processing helix chain 'h' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU h 92 " --> pdb=" O ILE h 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG h 93 " --> pdb=" O ASP h 89 " (cutoff:3.500A) Processing helix chain 'h' and resid 100 through 120 Processing helix chain 'h' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA h 151 " --> pdb=" O GLN h 147 " (cutoff:3.500A) Processing helix chain 'h' and resid 174 through 183 Processing helix chain 'h' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS h 193 " --> pdb=" O PRO h 189 " (cutoff:3.500A) Processing helix chain 'h' and resid 256 through 258 No H-bonds generated for 'chain 'h' and resid 256 through 258' Processing helix chain 'i' and resid 5 through 9 Processing helix chain 'i' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG i 24 " --> pdb=" O ASP i 20 " (cutoff:3.500A) Processing helix chain 'i' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL i 36 " --> pdb=" O ALA i 32 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL i 37 " --> pdb=" O GLY i 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 32 through 37' Processing helix chain 'i' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU i 92 " --> pdb=" O ILE i 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG i 93 " --> pdb=" O ASP i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 100 through 120 Processing helix chain 'i' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA i 151 " --> pdb=" O GLN i 147 " (cutoff:3.500A) Processing helix chain 'i' and resid 174 through 183 Processing helix chain 'i' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS i 193 " --> pdb=" O PRO i 189 " (cutoff:3.500A) Processing helix chain 'i' and resid 256 through 258 No H-bonds generated for 'chain 'i' and resid 256 through 258' Processing helix chain 'j' and resid 5 through 9 Processing helix chain 'j' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG j 24 " --> pdb=" O ASP j 20 " (cutoff:3.500A) Processing helix chain 'j' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL j 36 " --> pdb=" O ALA j 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL j 37 " --> pdb=" O GLY j 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 32 through 37' Processing helix chain 'j' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU j 92 " --> pdb=" O ILE j 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG j 93 " --> pdb=" O ASP j 89 " (cutoff:3.500A) Processing helix chain 'j' and resid 100 through 120 Processing helix chain 'j' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA j 151 " --> pdb=" O GLN j 147 " (cutoff:3.500A) Processing helix chain 'j' and resid 174 through 183 Processing helix chain 'j' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS j 193 " --> pdb=" O PRO j 189 " (cutoff:3.500A) Processing helix chain 'j' and resid 256 through 258 No H-bonds generated for 'chain 'j' and resid 256 through 258' Processing helix chain 'k' and resid 5 through 9 Processing helix chain 'k' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG k 24 " --> pdb=" O ASP k 20 " (cutoff:3.500A) Processing helix chain 'k' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL k 36 " --> pdb=" O ALA k 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL k 37 " --> pdb=" O GLY k 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 32 through 37' Processing helix chain 'k' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU k 92 " --> pdb=" O ILE k 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG k 93 " --> pdb=" O ASP k 89 " (cutoff:3.500A) Processing helix chain 'k' and resid 100 through 120 Processing helix chain 'k' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA k 151 " --> pdb=" O GLN k 147 " (cutoff:3.500A) Processing helix chain 'k' and resid 174 through 183 Processing helix chain 'k' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS k 193 " --> pdb=" O PRO k 189 " (cutoff:3.500A) Processing helix chain 'k' and resid 256 through 258 No H-bonds generated for 'chain 'k' and resid 256 through 258' Processing helix chain 'l' and resid 5 through 9 Processing helix chain 'l' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG l 24 " --> pdb=" O ASP l 20 " (cutoff:3.500A) Processing helix chain 'l' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL l 36 " --> pdb=" O ALA l 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL l 37 " --> pdb=" O GLY l 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 32 through 37' Processing helix chain 'l' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU l 92 " --> pdb=" O ILE l 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG l 93 " --> pdb=" O ASP l 89 " (cutoff:3.500A) Processing helix chain 'l' and resid 100 through 120 Processing helix chain 'l' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA l 151 " --> pdb=" O GLN l 147 " (cutoff:3.500A) Processing helix chain 'l' and resid 174 through 183 Processing helix chain 'l' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS l 193 " --> pdb=" O PRO l 189 " (cutoff:3.500A) Processing helix chain 'l' and resid 256 through 258 No H-bonds generated for 'chain 'l' and resid 256 through 258' Processing helix chain 'm' and resid 5 through 9 Processing helix chain 'm' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG m 24 " --> pdb=" O ASP m 20 " (cutoff:3.500A) Processing helix chain 'm' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL m 36 " --> pdb=" O ALA m 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL m 37 " --> pdb=" O GLY m 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 32 through 37' Processing helix chain 'm' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU m 92 " --> pdb=" O ILE m 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG m 93 " --> pdb=" O ASP m 89 " (cutoff:3.500A) Processing helix chain 'm' and resid 100 through 120 Processing helix chain 'm' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA m 151 " --> pdb=" O GLN m 147 " (cutoff:3.500A) Processing helix chain 'm' and resid 174 through 183 Processing helix chain 'm' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS m 193 " --> pdb=" O PRO m 189 " (cutoff:3.500A) Processing helix chain 'm' and resid 256 through 258 No H-bonds generated for 'chain 'm' and resid 256 through 258' Processing helix chain 'n' and resid 5 through 9 Processing helix chain 'n' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG n 24 " --> pdb=" O ASP n 20 " (cutoff:3.500A) Processing helix chain 'n' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL n 36 " --> pdb=" O ALA n 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL n 37 " --> pdb=" O GLY n 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 32 through 37' Processing helix chain 'n' and resid 85 through 94 removed outlier: 4.323A pdb=" N GLU n 92 " --> pdb=" O ILE n 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG n 93 " --> pdb=" O ASP n 89 " (cutoff:3.500A) Processing helix chain 'n' and resid 100 through 120 Processing helix chain 'n' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA n 151 " --> pdb=" O GLN n 147 " (cutoff:3.500A) Processing helix chain 'n' and resid 174 through 183 Processing helix chain 'n' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS n 193 " --> pdb=" O PRO n 189 " (cutoff:3.500A) Processing helix chain 'n' and resid 256 through 258 No H-bonds generated for 'chain 'n' and resid 256 through 258' Processing helix chain 'o' and resid 5 through 9 Processing helix chain 'o' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG o 24 " --> pdb=" O ASP o 20 " (cutoff:3.500A) Processing helix chain 'o' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL o 36 " --> pdb=" O ALA o 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL o 37 " --> pdb=" O GLY o 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 32 through 37' Processing helix chain 'o' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU o 92 " --> pdb=" O ILE o 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG o 93 " --> pdb=" O ASP o 89 " (cutoff:3.500A) Processing helix chain 'o' and resid 100 through 120 Processing helix chain 'o' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA o 151 " --> pdb=" O GLN o 147 " (cutoff:3.500A) Processing helix chain 'o' and resid 174 through 183 Processing helix chain 'o' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS o 193 " --> pdb=" O PRO o 189 " (cutoff:3.500A) Processing helix chain 'o' and resid 256 through 258 No H-bonds generated for 'chain 'o' and resid 256 through 258' Processing helix chain 'p' and resid 5 through 9 Processing helix chain 'p' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG p 24 " --> pdb=" O ASP p 20 " (cutoff:3.500A) Processing helix chain 'p' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL p 36 " --> pdb=" O ALA p 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL p 37 " --> pdb=" O GLY p 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 32 through 37' Processing helix chain 'p' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU p 92 " --> pdb=" O ILE p 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG p 93 " --> pdb=" O ASP p 89 " (cutoff:3.500A) Processing helix chain 'p' and resid 100 through 120 Processing helix chain 'p' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA p 151 " --> pdb=" O GLN p 147 " (cutoff:3.500A) Processing helix chain 'p' and resid 174 through 183 Processing helix chain 'p' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS p 193 " --> pdb=" O PRO p 189 " (cutoff:3.500A) Processing helix chain 'p' and resid 256 through 258 No H-bonds generated for 'chain 'p' and resid 256 through 258' Processing helix chain 'q' and resid 5 through 9 Processing helix chain 'q' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG q 24 " --> pdb=" O ASP q 20 " (cutoff:3.500A) Processing helix chain 'q' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL q 36 " --> pdb=" O ALA q 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL q 37 " --> pdb=" O GLY q 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 32 through 37' Processing helix chain 'q' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU q 92 " --> pdb=" O ILE q 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG q 93 " --> pdb=" O ASP q 89 " (cutoff:3.500A) Processing helix chain 'q' and resid 100 through 120 Processing helix chain 'q' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA q 151 " --> pdb=" O GLN q 147 " (cutoff:3.500A) Processing helix chain 'q' and resid 174 through 183 Processing helix chain 'q' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS q 193 " --> pdb=" O PRO q 189 " (cutoff:3.500A) Processing helix chain 'q' and resid 256 through 258 No H-bonds generated for 'chain 'q' and resid 256 through 258' Processing helix chain 'r' and resid 5 through 9 Processing helix chain 'r' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG r 24 " --> pdb=" O ASP r 20 " (cutoff:3.500A) Processing helix chain 'r' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL r 36 " --> pdb=" O ALA r 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL r 37 " --> pdb=" O GLY r 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 32 through 37' Processing helix chain 'r' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU r 92 " --> pdb=" O ILE r 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG r 93 " --> pdb=" O ASP r 89 " (cutoff:3.500A) Processing helix chain 'r' and resid 100 through 120 Processing helix chain 'r' and resid 147 through 162 removed outlier: 3.878A pdb=" N ALA r 151 " --> pdb=" O GLN r 147 " (cutoff:3.500A) Processing helix chain 'r' and resid 174 through 183 Processing helix chain 'r' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS r 193 " --> pdb=" O PRO r 189 " (cutoff:3.500A) Processing helix chain 'r' and resid 256 through 258 No H-bonds generated for 'chain 'r' and resid 256 through 258' Processing helix chain 's' and resid 5 through 9 Processing helix chain 's' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG s 24 " --> pdb=" O ASP s 20 " (cutoff:3.500A) Processing helix chain 's' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL s 36 " --> pdb=" O ALA s 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL s 37 " --> pdb=" O GLY s 33 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 32 through 37' Processing helix chain 's' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU s 92 " --> pdb=" O ILE s 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG s 93 " --> pdb=" O ASP s 89 " (cutoff:3.500A) Processing helix chain 's' and resid 100 through 120 Processing helix chain 's' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA s 151 " --> pdb=" O GLN s 147 " (cutoff:3.500A) Processing helix chain 's' and resid 174 through 183 Processing helix chain 's' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS s 193 " --> pdb=" O PRO s 189 " (cutoff:3.500A) Processing helix chain 's' and resid 256 through 258 No H-bonds generated for 'chain 's' and resid 256 through 258' Processing helix chain 't' and resid 5 through 9 Processing helix chain 't' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG t 24 " --> pdb=" O ASP t 20 " (cutoff:3.500A) Processing helix chain 't' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL t 36 " --> pdb=" O ALA t 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL t 37 " --> pdb=" O GLY t 33 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 32 through 37' Processing helix chain 't' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU t 92 " --> pdb=" O ILE t 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG t 93 " --> pdb=" O ASP t 89 " (cutoff:3.500A) Processing helix chain 't' and resid 100 through 120 Processing helix chain 't' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA t 151 " --> pdb=" O GLN t 147 " (cutoff:3.500A) Processing helix chain 't' and resid 174 through 183 Processing helix chain 't' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS t 193 " --> pdb=" O PRO t 189 " (cutoff:3.500A) Processing helix chain 't' and resid 256 through 258 No H-bonds generated for 'chain 't' and resid 256 through 258' Processing helix chain 'u' and resid 5 through 9 Processing helix chain 'u' and resid 12 through 31 removed outlier: 3.648A pdb=" N ARG u 24 " --> pdb=" O ASP u 20 " (cutoff:3.500A) Processing helix chain 'u' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL u 36 " --> pdb=" O ALA u 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL u 37 " --> pdb=" O GLY u 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 32 through 37' Processing helix chain 'u' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU u 92 " --> pdb=" O ILE u 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG u 93 " --> pdb=" O ASP u 89 " (cutoff:3.500A) Processing helix chain 'u' and resid 100 through 120 Processing helix chain 'u' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA u 151 " --> pdb=" O GLN u 147 " (cutoff:3.500A) Processing helix chain 'u' and resid 174 through 183 Processing helix chain 'u' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS u 193 " --> pdb=" O PRO u 189 " (cutoff:3.500A) Processing helix chain 'u' and resid 256 through 258 No H-bonds generated for 'chain 'u' and resid 256 through 258' Processing helix chain 'v' and resid 5 through 9 Processing helix chain 'v' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG v 24 " --> pdb=" O ASP v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL v 36 " --> pdb=" O ALA v 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL v 37 " --> pdb=" O GLY v 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 32 through 37' Processing helix chain 'v' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU v 92 " --> pdb=" O ILE v 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG v 93 " --> pdb=" O ASP v 89 " (cutoff:3.500A) Processing helix chain 'v' and resid 100 through 120 Processing helix chain 'v' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA v 151 " --> pdb=" O GLN v 147 " (cutoff:3.500A) Processing helix chain 'v' and resid 174 through 183 Processing helix chain 'v' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS v 193 " --> pdb=" O PRO v 189 " (cutoff:3.500A) Processing helix chain 'v' and resid 256 through 258 No H-bonds generated for 'chain 'v' and resid 256 through 258' Processing helix chain 'w' and resid 5 through 9 Processing helix chain 'w' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG w 24 " --> pdb=" O ASP w 20 " (cutoff:3.500A) Processing helix chain 'w' and resid 32 through 37 removed outlier: 3.740A pdb=" N VAL w 36 " --> pdb=" O ALA w 32 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL w 37 " --> pdb=" O GLY w 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 32 through 37' Processing helix chain 'w' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU w 92 " --> pdb=" O ILE w 88 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG w 93 " --> pdb=" O ASP w 89 " (cutoff:3.500A) Processing helix chain 'w' and resid 100 through 120 Processing helix chain 'w' and resid 147 through 162 removed outlier: 3.879A pdb=" N ALA w 151 " --> pdb=" O GLN w 147 " (cutoff:3.500A) Processing helix chain 'w' and resid 174 through 183 Processing helix chain 'w' and resid 189 through 198 removed outlier: 4.145A pdb=" N HIS w 193 " --> pdb=" O PRO w 189 " (cutoff:3.500A) Processing helix chain 'w' and resid 256 through 258 No H-bonds generated for 'chain 'w' and resid 256 through 258' Processing helix chain 'x' and resid 5 through 9 Processing helix chain 'x' and resid 12 through 31 removed outlier: 3.649A pdb=" N ARG x 24 " --> pdb=" O ASP x 20 " (cutoff:3.500A) Processing helix chain 'x' and resid 32 through 37 removed outlier: 3.739A pdb=" N VAL x 36 " --> pdb=" O ALA x 32 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL x 37 " --> pdb=" O GLY x 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 32 through 37' Processing helix chain 'x' and resid 85 through 94 removed outlier: 4.322A pdb=" N GLU x 92 " --> pdb=" O ILE x 88 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG x 93 " --> pdb=" O ASP x 89 " (cutoff:3.500A) Processing helix chain 'x' and resid 100 through 120 Processing helix chain 'x' and resid 147 through 162 removed outlier: 3.880A pdb=" N ALA x 151 " --> pdb=" O GLN x 147 " (cutoff:3.500A) Processing helix chain 'x' and resid 174 through 183 Processing helix chain 'x' and resid 189 through 198 removed outlier: 4.146A pdb=" N HIS x 193 " --> pdb=" O PRO x 189 " (cutoff:3.500A) Processing helix chain 'x' and resid 256 through 258 No H-bonds generated for 'chain 'x' and resid 256 through 258' Processing sheet with id= 1, first strand: chain 'A' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU A 52 " --> pdb=" O GLN A 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN A 72 " --> pdb=" O LEU A 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS A 54 " --> pdb=" O ARG A 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY A 58 " --> pdb=" O THR A 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR A 66 " --> pdb=" O GLY A 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN A 60 " --> pdb=" O VAL A 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL A 64 " --> pdb=" O GLN A 60 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 75 through 84 Processing sheet with id= 3, first strand: chain 'A' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER A 236 " --> pdb=" O THR A 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR A 245 " --> pdb=" O TYR A 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR A 234 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU A 247 " --> pdb=" O ILE A 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE A 232 " --> pdb=" O GLU A 247 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU A 204 " --> pdb=" O TYR A 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU A 170 " --> pdb=" O LEU A 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA A 206 " --> pdb=" O LEU A 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU A 172 " --> pdb=" O ALA A 206 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU B 52 " --> pdb=" O GLN B 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN B 72 " --> pdb=" O LEU B 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS B 54 " --> pdb=" O ARG B 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY B 58 " --> pdb=" O THR B 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR B 66 " --> pdb=" O GLY B 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN B 60 " --> pdb=" O VAL B 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL B 64 " --> pdb=" O GLN B 60 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 75 through 84 Processing sheet with id= 7, first strand: chain 'B' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER B 236 " --> pdb=" O THR B 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR B 245 " --> pdb=" O TYR B 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR B 234 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU B 247 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE B 232 " --> pdb=" O GLU B 247 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU B 204 " --> pdb=" O TYR B 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU B 170 " --> pdb=" O LEU B 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA B 206 " --> pdb=" O LEU B 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU B 172 " --> pdb=" O ALA B 206 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU C 52 " --> pdb=" O GLN C 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN C 72 " --> pdb=" O LEU C 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS C 54 " --> pdb=" O ARG C 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY C 58 " --> pdb=" O THR C 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR C 66 " --> pdb=" O GLY C 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN C 60 " --> pdb=" O VAL C 64 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N VAL C 64 " --> pdb=" O GLN C 60 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 75 through 84 Processing sheet with id= 11, first strand: chain 'C' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER C 236 " --> pdb=" O THR C 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR C 245 " --> pdb=" O TYR C 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR C 234 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU C 247 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE C 232 " --> pdb=" O GLU C 247 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU C 204 " --> pdb=" O TYR C 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU C 170 " --> pdb=" O LEU C 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA C 206 " --> pdb=" O LEU C 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU C 172 " --> pdb=" O ALA C 206 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU D 52 " --> pdb=" O GLN D 72 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N GLN D 72 " --> pdb=" O LEU D 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS D 54 " --> pdb=" O ARG D 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY D 58 " --> pdb=" O THR D 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR D 66 " --> pdb=" O GLY D 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN D 60 " --> pdb=" O VAL D 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL D 64 " --> pdb=" O GLN D 60 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 75 through 84 Processing sheet with id= 15, first strand: chain 'D' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER D 236 " --> pdb=" O THR D 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR D 245 " --> pdb=" O TYR D 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR D 234 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU D 247 " --> pdb=" O ILE D 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE D 232 " --> pdb=" O GLU D 247 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU D 204 " --> pdb=" O TYR D 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU D 170 " --> pdb=" O LEU D 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA D 206 " --> pdb=" O LEU D 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU D 172 " --> pdb=" O ALA D 206 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU E 52 " --> pdb=" O GLN E 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN E 72 " --> pdb=" O LEU E 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS E 54 " --> pdb=" O ARG E 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY E 58 " --> pdb=" O THR E 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR E 66 " --> pdb=" O GLY E 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN E 60 " --> pdb=" O VAL E 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL E 64 " --> pdb=" O GLN E 60 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 75 through 84 Processing sheet with id= 19, first strand: chain 'E' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER E 236 " --> pdb=" O THR E 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR E 245 " --> pdb=" O TYR E 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR E 234 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU E 247 " --> pdb=" O ILE E 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE E 232 " --> pdb=" O GLU E 247 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU E 204 " --> pdb=" O TYR E 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU E 170 " --> pdb=" O LEU E 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA E 206 " --> pdb=" O LEU E 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU E 172 " --> pdb=" O ALA E 206 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU F 52 " --> pdb=" O GLN F 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN F 72 " --> pdb=" O LEU F 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS F 54 " --> pdb=" O ARG F 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY F 58 " --> pdb=" O THR F 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR F 66 " --> pdb=" O GLY F 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN F 60 " --> pdb=" O VAL F 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL F 64 " --> pdb=" O GLN F 60 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 75 through 84 Processing sheet with id= 23, first strand: chain 'F' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER F 236 " --> pdb=" O THR F 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR F 245 " --> pdb=" O TYR F 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR F 234 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU F 247 " --> pdb=" O ILE F 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE F 232 " --> pdb=" O GLU F 247 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU F 204 " --> pdb=" O TYR F 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU F 170 " --> pdb=" O LEU F 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA F 206 " --> pdb=" O LEU F 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU F 172 " --> pdb=" O ALA F 206 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU G 52 " --> pdb=" O GLN G 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN G 72 " --> pdb=" O LEU G 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS G 54 " --> pdb=" O ARG G 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY G 58 " --> pdb=" O THR G 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR G 66 " --> pdb=" O GLY G 58 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N GLN G 60 " --> pdb=" O VAL G 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL G 64 " --> pdb=" O GLN G 60 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 75 through 84 Processing sheet with id= 27, first strand: chain 'G' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER G 236 " --> pdb=" O THR G 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR G 245 " --> pdb=" O TYR G 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR G 234 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU G 247 " --> pdb=" O ILE G 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE G 232 " --> pdb=" O GLU G 247 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU G 204 " --> pdb=" O TYR G 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU G 170 " --> pdb=" O LEU G 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA G 206 " --> pdb=" O LEU G 170 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N LEU G 172 " --> pdb=" O ALA G 206 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU H 52 " --> pdb=" O GLN H 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN H 72 " --> pdb=" O LEU H 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS H 54 " --> pdb=" O ARG H 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY H 58 " --> pdb=" O THR H 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR H 66 " --> pdb=" O GLY H 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN H 60 " --> pdb=" O VAL H 64 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N VAL H 64 " --> pdb=" O GLN H 60 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 75 through 84 Processing sheet with id= 31, first strand: chain 'H' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER H 236 " --> pdb=" O THR H 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR H 245 " --> pdb=" O TYR H 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR H 234 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU H 247 " --> pdb=" O ILE H 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE H 232 " --> pdb=" O GLU H 247 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU H 204 " --> pdb=" O TYR H 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU H 170 " --> pdb=" O LEU H 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA H 206 " --> pdb=" O LEU H 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU H 172 " --> pdb=" O ALA H 206 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU I 52 " --> pdb=" O GLN I 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN I 72 " --> pdb=" O LEU I 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS I 54 " --> pdb=" O ARG I 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY I 58 " --> pdb=" O THR I 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR I 66 " --> pdb=" O GLY I 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN I 60 " --> pdb=" O VAL I 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL I 64 " --> pdb=" O GLN I 60 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 75 through 84 Processing sheet with id= 35, first strand: chain 'I' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER I 236 " --> pdb=" O THR I 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR I 245 " --> pdb=" O TYR I 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR I 234 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU I 247 " --> pdb=" O ILE I 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE I 232 " --> pdb=" O GLU I 247 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU I 204 " --> pdb=" O TYR I 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU I 170 " --> pdb=" O LEU I 204 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N ALA I 206 " --> pdb=" O LEU I 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU I 172 " --> pdb=" O ALA I 206 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU J 52 " --> pdb=" O GLN J 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN J 72 " --> pdb=" O LEU J 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS J 54 " --> pdb=" O ARG J 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY J 58 " --> pdb=" O THR J 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR J 66 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN J 60 " --> pdb=" O VAL J 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 75 through 84 Processing sheet with id= 39, first strand: chain 'J' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER J 236 " --> pdb=" O THR J 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR J 245 " --> pdb=" O TYR J 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR J 234 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU J 247 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE J 232 " --> pdb=" O GLU J 247 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU J 204 " --> pdb=" O TYR J 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU J 170 " --> pdb=" O LEU J 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA J 206 " --> pdb=" O LEU J 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU J 172 " --> pdb=" O ALA J 206 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU K 52 " --> pdb=" O GLN K 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN K 72 " --> pdb=" O LEU K 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS K 54 " --> pdb=" O ARG K 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY K 58 " --> pdb=" O THR K 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR K 66 " --> pdb=" O GLY K 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN K 60 " --> pdb=" O VAL K 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL K 64 " --> pdb=" O GLN K 60 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 75 through 84 Processing sheet with id= 43, first strand: chain 'K' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER K 236 " --> pdb=" O THR K 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR K 245 " --> pdb=" O TYR K 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR K 234 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU K 247 " --> pdb=" O ILE K 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE K 232 " --> pdb=" O GLU K 247 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU K 204 " --> pdb=" O TYR K 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU K 170 " --> pdb=" O LEU K 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA K 206 " --> pdb=" O LEU K 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU K 172 " --> pdb=" O ALA K 206 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU L 52 " --> pdb=" O GLN L 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN L 72 " --> pdb=" O LEU L 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS L 54 " --> pdb=" O ARG L 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY L 58 " --> pdb=" O THR L 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR L 66 " --> pdb=" O GLY L 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN L 60 " --> pdb=" O VAL L 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL L 64 " --> pdb=" O GLN L 60 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 75 through 84 Processing sheet with id= 47, first strand: chain 'L' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER L 236 " --> pdb=" O THR L 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR L 245 " --> pdb=" O TYR L 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR L 234 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU L 247 " --> pdb=" O ILE L 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE L 232 " --> pdb=" O GLU L 247 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU L 204 " --> pdb=" O TYR L 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU L 170 " --> pdb=" O LEU L 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA L 206 " --> pdb=" O LEU L 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU L 172 " --> pdb=" O ALA L 206 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU M 52 " --> pdb=" O GLN M 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN M 72 " --> pdb=" O LEU M 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS M 54 " --> pdb=" O ARG M 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY M 58 " --> pdb=" O THR M 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR M 66 " --> pdb=" O GLY M 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN M 60 " --> pdb=" O VAL M 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL M 64 " --> pdb=" O GLN M 60 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 75 through 84 Processing sheet with id= 51, first strand: chain 'M' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER M 236 " --> pdb=" O THR M 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR M 245 " --> pdb=" O TYR M 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR M 234 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU M 247 " --> pdb=" O ILE M 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE M 232 " --> pdb=" O GLU M 247 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU M 204 " --> pdb=" O TYR M 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU M 170 " --> pdb=" O LEU M 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA M 206 " --> pdb=" O LEU M 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU M 172 " --> pdb=" O ALA M 206 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU N 52 " --> pdb=" O GLN N 72 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N GLN N 72 " --> pdb=" O LEU N 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS N 54 " --> pdb=" O ARG N 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY N 58 " --> pdb=" O THR N 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR N 66 " --> pdb=" O GLY N 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN N 60 " --> pdb=" O VAL N 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL N 64 " --> pdb=" O GLN N 60 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 75 through 84 Processing sheet with id= 55, first strand: chain 'N' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER N 236 " --> pdb=" O THR N 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR N 245 " --> pdb=" O TYR N 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR N 234 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU N 247 " --> pdb=" O ILE N 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE N 232 " --> pdb=" O GLU N 247 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU N 204 " --> pdb=" O TYR N 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU N 170 " --> pdb=" O LEU N 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA N 206 " --> pdb=" O LEU N 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU N 172 " --> pdb=" O ALA N 206 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU O 52 " --> pdb=" O GLN O 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN O 72 " --> pdb=" O LEU O 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS O 54 " --> pdb=" O ARG O 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY O 58 " --> pdb=" O THR O 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR O 66 " --> pdb=" O GLY O 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN O 60 " --> pdb=" O VAL O 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL O 64 " --> pdb=" O GLN O 60 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 75 through 84 Processing sheet with id= 59, first strand: chain 'O' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER O 236 " --> pdb=" O THR O 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR O 245 " --> pdb=" O TYR O 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR O 234 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU O 247 " --> pdb=" O ILE O 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE O 232 " --> pdb=" O GLU O 247 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 203 through 206 removed outlier: 8.151A pdb=" N LEU O 204 " --> pdb=" O TYR O 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU O 170 " --> pdb=" O LEU O 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA O 206 " --> pdb=" O LEU O 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU O 172 " --> pdb=" O ALA O 206 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU P 52 " --> pdb=" O GLN P 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN P 72 " --> pdb=" O LEU P 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS P 54 " --> pdb=" O ARG P 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY P 58 " --> pdb=" O THR P 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR P 66 " --> pdb=" O GLY P 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN P 60 " --> pdb=" O VAL P 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL P 64 " --> pdb=" O GLN P 60 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 75 through 84 Processing sheet with id= 63, first strand: chain 'P' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER P 236 " --> pdb=" O THR P 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR P 245 " --> pdb=" O TYR P 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR P 234 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU P 247 " --> pdb=" O ILE P 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE P 232 " --> pdb=" O GLU P 247 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU P 204 " --> pdb=" O TYR P 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU P 170 " --> pdb=" O LEU P 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA P 206 " --> pdb=" O LEU P 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU P 172 " --> pdb=" O ALA P 206 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU Q 52 " --> pdb=" O GLN Q 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN Q 72 " --> pdb=" O LEU Q 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS Q 54 " --> pdb=" O ARG Q 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY Q 58 " --> pdb=" O THR Q 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR Q 66 " --> pdb=" O GLY Q 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN Q 60 " --> pdb=" O VAL Q 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL Q 64 " --> pdb=" O GLN Q 60 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 75 through 84 Processing sheet with id= 67, first strand: chain 'Q' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER Q 236 " --> pdb=" O THR Q 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR Q 245 " --> pdb=" O TYR Q 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR Q 234 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU Q 247 " --> pdb=" O ILE Q 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE Q 232 " --> pdb=" O GLU Q 247 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU Q 204 " --> pdb=" O TYR Q 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU Q 170 " --> pdb=" O LEU Q 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA Q 206 " --> pdb=" O LEU Q 170 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N LEU Q 172 " --> pdb=" O ALA Q 206 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU R 52 " --> pdb=" O GLN R 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN R 72 " --> pdb=" O LEU R 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS R 54 " --> pdb=" O ARG R 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY R 58 " --> pdb=" O THR R 66 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N THR R 66 " --> pdb=" O GLY R 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN R 60 " --> pdb=" O VAL R 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL R 64 " --> pdb=" O GLN R 60 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 75 through 84 Processing sheet with id= 71, first strand: chain 'R' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER R 236 " --> pdb=" O THR R 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR R 245 " --> pdb=" O TYR R 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR R 234 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU R 247 " --> pdb=" O ILE R 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE R 232 " --> pdb=" O GLU R 247 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU R 204 " --> pdb=" O TYR R 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU R 170 " --> pdb=" O LEU R 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA R 206 " --> pdb=" O LEU R 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU R 172 " --> pdb=" O ALA R 206 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU S 52 " --> pdb=" O GLN S 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN S 72 " --> pdb=" O LEU S 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS S 54 " --> pdb=" O ARG S 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY S 58 " --> pdb=" O THR S 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR S 66 " --> pdb=" O GLY S 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN S 60 " --> pdb=" O VAL S 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL S 64 " --> pdb=" O GLN S 60 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 75 through 84 Processing sheet with id= 75, first strand: chain 'S' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER S 236 " --> pdb=" O THR S 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR S 245 " --> pdb=" O TYR S 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR S 234 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU S 247 " --> pdb=" O ILE S 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE S 232 " --> pdb=" O GLU S 247 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU S 204 " --> pdb=" O TYR S 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU S 170 " --> pdb=" O LEU S 204 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N ALA S 206 " --> pdb=" O LEU S 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU S 172 " --> pdb=" O ALA S 206 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU T 52 " --> pdb=" O GLN T 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN T 72 " --> pdb=" O LEU T 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS T 54 " --> pdb=" O ARG T 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY T 58 " --> pdb=" O THR T 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR T 66 " --> pdb=" O GLY T 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN T 60 " --> pdb=" O VAL T 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL T 64 " --> pdb=" O GLN T 60 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 75 through 84 Processing sheet with id= 79, first strand: chain 'T' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER T 236 " --> pdb=" O THR T 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR T 245 " --> pdb=" O TYR T 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR T 234 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU T 247 " --> pdb=" O ILE T 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE T 232 " --> pdb=" O GLU T 247 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU T 204 " --> pdb=" O TYR T 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU T 170 " --> pdb=" O LEU T 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA T 206 " --> pdb=" O LEU T 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU T 172 " --> pdb=" O ALA T 206 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU U 52 " --> pdb=" O GLN U 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN U 72 " --> pdb=" O LEU U 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS U 54 " --> pdb=" O ARG U 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY U 58 " --> pdb=" O THR U 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR U 66 " --> pdb=" O GLY U 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN U 60 " --> pdb=" O VAL U 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL U 64 " --> pdb=" O GLN U 60 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 75 through 84 Processing sheet with id= 83, first strand: chain 'U' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER U 236 " --> pdb=" O THR U 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR U 245 " --> pdb=" O TYR U 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR U 234 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU U 247 " --> pdb=" O ILE U 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE U 232 " --> pdb=" O GLU U 247 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU U 204 " --> pdb=" O TYR U 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU U 170 " --> pdb=" O LEU U 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA U 206 " --> pdb=" O LEU U 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU U 172 " --> pdb=" O ALA U 206 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU V 52 " --> pdb=" O GLN V 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN V 72 " --> pdb=" O LEU V 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS V 54 " --> pdb=" O ARG V 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY V 58 " --> pdb=" O THR V 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR V 66 " --> pdb=" O GLY V 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN V 60 " --> pdb=" O VAL V 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL V 64 " --> pdb=" O GLN V 60 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 75 through 84 Processing sheet with id= 87, first strand: chain 'V' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER V 236 " --> pdb=" O THR V 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR V 245 " --> pdb=" O TYR V 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR V 234 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU V 247 " --> pdb=" O ILE V 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE V 232 " --> pdb=" O GLU V 247 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU V 204 " --> pdb=" O TYR V 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU V 170 " --> pdb=" O LEU V 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA V 206 " --> pdb=" O LEU V 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU V 172 " --> pdb=" O ALA V 206 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU W 52 " --> pdb=" O GLN W 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN W 72 " --> pdb=" O LEU W 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS W 54 " --> pdb=" O ARG W 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY W 58 " --> pdb=" O THR W 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR W 66 " --> pdb=" O GLY W 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN W 60 " --> pdb=" O VAL W 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL W 64 " --> pdb=" O GLN W 60 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 75 through 84 Processing sheet with id= 91, first strand: chain 'W' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER W 236 " --> pdb=" O THR W 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR W 245 " --> pdb=" O TYR W 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR W 234 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU W 247 " --> pdb=" O ILE W 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE W 232 " --> pdb=" O GLU W 247 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU W 204 " --> pdb=" O TYR W 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU W 170 " --> pdb=" O LEU W 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA W 206 " --> pdb=" O LEU W 170 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N LEU W 172 " --> pdb=" O ALA W 206 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU X 52 " --> pdb=" O GLN X 72 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N GLN X 72 " --> pdb=" O LEU X 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS X 54 " --> pdb=" O ARG X 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY X 58 " --> pdb=" O THR X 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR X 66 " --> pdb=" O GLY X 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN X 60 " --> pdb=" O VAL X 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL X 64 " --> pdb=" O GLN X 60 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 75 through 84 Processing sheet with id= 95, first strand: chain 'X' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER X 236 " --> pdb=" O THR X 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR X 245 " --> pdb=" O TYR X 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR X 234 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU X 247 " --> pdb=" O ILE X 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE X 232 " --> pdb=" O GLU X 247 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU X 204 " --> pdb=" O TYR X 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU X 170 " --> pdb=" O LEU X 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA X 206 " --> pdb=" O LEU X 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU X 172 " --> pdb=" O ALA X 206 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU Y 52 " --> pdb=" O GLN Y 72 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N GLN Y 72 " --> pdb=" O LEU Y 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS Y 54 " --> pdb=" O ARG Y 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY Y 58 " --> pdb=" O THR Y 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR Y 66 " --> pdb=" O GLY Y 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN Y 60 " --> pdb=" O VAL Y 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 75 through 84 Processing sheet with id= 99, first strand: chain 'Y' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER Y 236 " --> pdb=" O THR Y 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR Y 245 " --> pdb=" O TYR Y 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR Y 234 " --> pdb=" O TYR Y 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU Y 247 " --> pdb=" O ILE Y 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE Y 232 " --> pdb=" O GLU Y 247 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 203 through 206 removed outlier: 8.151A pdb=" N LEU Y 204 " --> pdb=" O TYR Y 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU Y 170 " --> pdb=" O LEU Y 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA Y 206 " --> pdb=" O LEU Y 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU Y 172 " --> pdb=" O ALA Y 206 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU Z 52 " --> pdb=" O GLN Z 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN Z 72 " --> pdb=" O LEU Z 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS Z 54 " --> pdb=" O ARG Z 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY Z 58 " --> pdb=" O THR Z 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR Z 66 " --> pdb=" O GLY Z 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN Z 60 " --> pdb=" O VAL Z 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL Z 64 " --> pdb=" O GLN Z 60 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 75 through 84 Processing sheet with id=103, first strand: chain 'Z' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER Z 236 " --> pdb=" O THR Z 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR Z 245 " --> pdb=" O TYR Z 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR Z 234 " --> pdb=" O TYR Z 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU Z 247 " --> pdb=" O ILE Z 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE Z 232 " --> pdb=" O GLU Z 247 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU Z 204 " --> pdb=" O TYR Z 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU Z 170 " --> pdb=" O LEU Z 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA Z 206 " --> pdb=" O LEU Z 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU Z 172 " --> pdb=" O ALA Z 206 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 0 52 " --> pdb=" O GLN 0 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 0 72 " --> pdb=" O LEU 0 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 0 54 " --> pdb=" O ARG 0 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 0 58 " --> pdb=" O THR 0 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 0 66 " --> pdb=" O GLY 0 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN 0 60 " --> pdb=" O VAL 0 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 0 64 " --> pdb=" O GLN 0 60 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 75 through 84 Processing sheet with id=107, first strand: chain '0' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER 0 236 " --> pdb=" O THR 0 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR 0 245 " --> pdb=" O TYR 0 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR 0 234 " --> pdb=" O TYR 0 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU 0 247 " --> pdb=" O ILE 0 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE 0 232 " --> pdb=" O GLU 0 247 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU 0 204 " --> pdb=" O TYR 0 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU 0 170 " --> pdb=" O LEU 0 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA 0 206 " --> pdb=" O LEU 0 170 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N LEU 0 172 " --> pdb=" O ALA 0 206 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU 1 52 " --> pdb=" O GLN 1 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 1 72 " --> pdb=" O LEU 1 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 1 54 " --> pdb=" O ARG 1 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 1 58 " --> pdb=" O THR 1 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 1 66 " --> pdb=" O GLY 1 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN 1 60 " --> pdb=" O VAL 1 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 1 64 " --> pdb=" O GLN 1 60 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 75 through 84 Processing sheet with id=111, first strand: chain '1' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 1 236 " --> pdb=" O THR 1 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR 1 245 " --> pdb=" O TYR 1 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 1 234 " --> pdb=" O TYR 1 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU 1 247 " --> pdb=" O ILE 1 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE 1 232 " --> pdb=" O GLU 1 247 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU 1 204 " --> pdb=" O TYR 1 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU 1 170 " --> pdb=" O LEU 1 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA 1 206 " --> pdb=" O LEU 1 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 1 172 " --> pdb=" O ALA 1 206 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 2 52 " --> pdb=" O GLN 2 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 2 72 " --> pdb=" O LEU 2 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 2 54 " --> pdb=" O ARG 2 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 2 58 " --> pdb=" O THR 2 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 2 66 " --> pdb=" O GLY 2 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN 2 60 " --> pdb=" O VAL 2 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 2 64 " --> pdb=" O GLN 2 60 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 75 through 84 Processing sheet with id=115, first strand: chain '2' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 2 236 " --> pdb=" O THR 2 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR 2 245 " --> pdb=" O TYR 2 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 2 234 " --> pdb=" O TYR 2 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU 2 247 " --> pdb=" O ILE 2 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE 2 232 " --> pdb=" O GLU 2 247 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU 2 204 " --> pdb=" O TYR 2 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU 2 170 " --> pdb=" O LEU 2 204 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N ALA 2 206 " --> pdb=" O LEU 2 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 2 172 " --> pdb=" O ALA 2 206 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 3 52 " --> pdb=" O GLN 3 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 3 72 " --> pdb=" O LEU 3 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 3 54 " --> pdb=" O ARG 3 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 3 58 " --> pdb=" O THR 3 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 3 66 " --> pdb=" O GLY 3 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN 3 60 " --> pdb=" O VAL 3 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 3 64 " --> pdb=" O GLN 3 60 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 75 through 84 Processing sheet with id=119, first strand: chain '3' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 3 236 " --> pdb=" O THR 3 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR 3 245 " --> pdb=" O TYR 3 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 3 234 " --> pdb=" O TYR 3 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU 3 247 " --> pdb=" O ILE 3 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE 3 232 " --> pdb=" O GLU 3 247 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU 3 204 " --> pdb=" O TYR 3 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU 3 170 " --> pdb=" O LEU 3 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA 3 206 " --> pdb=" O LEU 3 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 3 172 " --> pdb=" O ALA 3 206 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 4 52 " --> pdb=" O GLN 4 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 4 72 " --> pdb=" O LEU 4 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 4 54 " --> pdb=" O ARG 4 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 4 58 " --> pdb=" O THR 4 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 4 66 " --> pdb=" O GLY 4 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN 4 60 " --> pdb=" O VAL 4 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 4 64 " --> pdb=" O GLN 4 60 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 75 through 84 Processing sheet with id=123, first strand: chain '4' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 4 236 " --> pdb=" O THR 4 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR 4 245 " --> pdb=" O TYR 4 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR 4 234 " --> pdb=" O TYR 4 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU 4 247 " --> pdb=" O ILE 4 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE 4 232 " --> pdb=" O GLU 4 247 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU 4 204 " --> pdb=" O TYR 4 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU 4 170 " --> pdb=" O LEU 4 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA 4 206 " --> pdb=" O LEU 4 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 4 172 " --> pdb=" O ALA 4 206 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 5 52 " --> pdb=" O GLN 5 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 5 72 " --> pdb=" O LEU 5 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 5 54 " --> pdb=" O ARG 5 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY 5 58 " --> pdb=" O THR 5 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 5 66 " --> pdb=" O GLY 5 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN 5 60 " --> pdb=" O VAL 5 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 5 64 " --> pdb=" O GLN 5 60 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 75 through 84 Processing sheet with id=127, first strand: chain '5' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER 5 236 " --> pdb=" O THR 5 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR 5 245 " --> pdb=" O TYR 5 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 5 234 " --> pdb=" O TYR 5 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU 5 247 " --> pdb=" O ILE 5 232 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N ILE 5 232 " --> pdb=" O GLU 5 247 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU 5 204 " --> pdb=" O TYR 5 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU 5 170 " --> pdb=" O LEU 5 204 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N ALA 5 206 " --> pdb=" O LEU 5 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 5 172 " --> pdb=" O ALA 5 206 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU 6 52 " --> pdb=" O GLN 6 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 6 72 " --> pdb=" O LEU 6 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 6 54 " --> pdb=" O ARG 6 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 6 58 " --> pdb=" O THR 6 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR 6 66 " --> pdb=" O GLY 6 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN 6 60 " --> pdb=" O VAL 6 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 6 64 " --> pdb=" O GLN 6 60 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 75 through 84 Processing sheet with id=131, first strand: chain '6' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 6 236 " --> pdb=" O THR 6 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR 6 245 " --> pdb=" O TYR 6 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 6 234 " --> pdb=" O TYR 6 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU 6 247 " --> pdb=" O ILE 6 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE 6 232 " --> pdb=" O GLU 6 247 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU 6 204 " --> pdb=" O TYR 6 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU 6 170 " --> pdb=" O LEU 6 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA 6 206 " --> pdb=" O LEU 6 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 6 172 " --> pdb=" O ALA 6 206 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 7 52 " --> pdb=" O GLN 7 72 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N GLN 7 72 " --> pdb=" O LEU 7 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 7 54 " --> pdb=" O ARG 7 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 7 58 " --> pdb=" O THR 7 66 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR 7 66 " --> pdb=" O GLY 7 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN 7 60 " --> pdb=" O VAL 7 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 7 64 " --> pdb=" O GLN 7 60 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 75 through 84 Processing sheet with id=135, first strand: chain '7' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 7 236 " --> pdb=" O THR 7 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR 7 245 " --> pdb=" O TYR 7 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 7 234 " --> pdb=" O TYR 7 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU 7 247 " --> pdb=" O ILE 7 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE 7 232 " --> pdb=" O GLU 7 247 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU 7 204 " --> pdb=" O TYR 7 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU 7 170 " --> pdb=" O LEU 7 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA 7 206 " --> pdb=" O LEU 7 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 7 172 " --> pdb=" O ALA 7 206 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 8 52 " --> pdb=" O GLN 8 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 8 72 " --> pdb=" O LEU 8 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 8 54 " --> pdb=" O ARG 8 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 8 58 " --> pdb=" O THR 8 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 8 66 " --> pdb=" O GLY 8 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN 8 60 " --> pdb=" O VAL 8 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 8 64 " --> pdb=" O GLN 8 60 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 75 through 84 Processing sheet with id=139, first strand: chain '8' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 8 236 " --> pdb=" O THR 8 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR 8 245 " --> pdb=" O TYR 8 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 8 234 " --> pdb=" O TYR 8 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU 8 247 " --> pdb=" O ILE 8 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE 8 232 " --> pdb=" O GLU 8 247 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU 8 204 " --> pdb=" O TYR 8 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU 8 170 " --> pdb=" O LEU 8 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA 8 206 " --> pdb=" O LEU 8 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 8 172 " --> pdb=" O ALA 8 206 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU 9 52 " --> pdb=" O GLN 9 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN 9 72 " --> pdb=" O LEU 9 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS 9 54 " --> pdb=" O ARG 9 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY 9 58 " --> pdb=" O THR 9 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR 9 66 " --> pdb=" O GLY 9 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN 9 60 " --> pdb=" O VAL 9 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL 9 64 " --> pdb=" O GLN 9 60 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 75 through 84 Processing sheet with id=143, first strand: chain '9' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER 9 236 " --> pdb=" O THR 9 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR 9 245 " --> pdb=" O TYR 9 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR 9 234 " --> pdb=" O TYR 9 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU 9 247 " --> pdb=" O ILE 9 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE 9 232 " --> pdb=" O GLU 9 247 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU 9 204 " --> pdb=" O TYR 9 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU 9 170 " --> pdb=" O LEU 9 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA 9 206 " --> pdb=" O LEU 9 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU 9 172 " --> pdb=" O ALA 9 206 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU a 52 " --> pdb=" O GLN a 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN a 72 " --> pdb=" O LEU a 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS a 54 " --> pdb=" O ARG a 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY a 58 " --> pdb=" O THR a 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR a 66 " --> pdb=" O GLY a 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN a 60 " --> pdb=" O VAL a 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL a 64 " --> pdb=" O GLN a 60 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 75 through 84 Processing sheet with id=147, first strand: chain 'a' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER a 236 " --> pdb=" O THR a 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR a 245 " --> pdb=" O TYR a 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR a 234 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU a 247 " --> pdb=" O ILE a 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE a 232 " --> pdb=" O GLU a 247 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU a 204 " --> pdb=" O TYR a 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU a 170 " --> pdb=" O LEU a 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA a 206 " --> pdb=" O LEU a 170 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N LEU a 172 " --> pdb=" O ALA a 206 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU b 52 " --> pdb=" O GLN b 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN b 72 " --> pdb=" O LEU b 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS b 54 " --> pdb=" O ARG b 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY b 58 " --> pdb=" O THR b 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR b 66 " --> pdb=" O GLY b 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN b 60 " --> pdb=" O VAL b 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL b 64 " --> pdb=" O GLN b 60 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 75 through 84 Processing sheet with id=151, first strand: chain 'b' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER b 236 " --> pdb=" O THR b 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR b 245 " --> pdb=" O TYR b 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR b 234 " --> pdb=" O TYR b 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU b 247 " --> pdb=" O ILE b 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE b 232 " --> pdb=" O GLU b 247 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU b 204 " --> pdb=" O TYR b 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU b 170 " --> pdb=" O LEU b 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA b 206 " --> pdb=" O LEU b 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU b 172 " --> pdb=" O ALA b 206 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU c 52 " --> pdb=" O GLN c 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN c 72 " --> pdb=" O LEU c 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS c 54 " --> pdb=" O ARG c 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY c 58 " --> pdb=" O THR c 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR c 66 " --> pdb=" O GLY c 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN c 60 " --> pdb=" O VAL c 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL c 64 " --> pdb=" O GLN c 60 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 75 through 84 Processing sheet with id=155, first strand: chain 'c' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER c 236 " --> pdb=" O THR c 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR c 245 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR c 234 " --> pdb=" O TYR c 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU c 247 " --> pdb=" O ILE c 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE c 232 " --> pdb=" O GLU c 247 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU c 204 " --> pdb=" O TYR c 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU c 170 " --> pdb=" O LEU c 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA c 206 " --> pdb=" O LEU c 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU c 172 " --> pdb=" O ALA c 206 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU d 52 " --> pdb=" O GLN d 72 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N GLN d 72 " --> pdb=" O LEU d 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS d 54 " --> pdb=" O ARG d 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY d 58 " --> pdb=" O THR d 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR d 66 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN d 60 " --> pdb=" O VAL d 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 75 through 84 Processing sheet with id=159, first strand: chain 'd' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER d 236 " --> pdb=" O THR d 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR d 245 " --> pdb=" O TYR d 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR d 234 " --> pdb=" O TYR d 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU d 247 " --> pdb=" O ILE d 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE d 232 " --> pdb=" O GLU d 247 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU d 204 " --> pdb=" O TYR d 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU d 170 " --> pdb=" O LEU d 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA d 206 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU d 172 " --> pdb=" O ALA d 206 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU e 52 " --> pdb=" O GLN e 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN e 72 " --> pdb=" O LEU e 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS e 54 " --> pdb=" O ARG e 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY e 58 " --> pdb=" O THR e 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR e 66 " --> pdb=" O GLY e 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN e 60 " --> pdb=" O VAL e 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL e 64 " --> pdb=" O GLN e 60 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 75 through 84 Processing sheet with id=163, first strand: chain 'e' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER e 236 " --> pdb=" O THR e 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR e 245 " --> pdb=" O TYR e 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR e 234 " --> pdb=" O TYR e 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU e 247 " --> pdb=" O ILE e 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE e 232 " --> pdb=" O GLU e 247 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU e 204 " --> pdb=" O TYR e 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU e 170 " --> pdb=" O LEU e 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA e 206 " --> pdb=" O LEU e 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU e 172 " --> pdb=" O ALA e 206 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU f 52 " --> pdb=" O GLN f 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN f 72 " --> pdb=" O LEU f 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS f 54 " --> pdb=" O ARG f 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY f 58 " --> pdb=" O THR f 66 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N THR f 66 " --> pdb=" O GLY f 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN f 60 " --> pdb=" O VAL f 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL f 64 " --> pdb=" O GLN f 60 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 75 through 84 Processing sheet with id=167, first strand: chain 'f' and resid 75 through 84 removed outlier: 3.558A pdb=" N SER f 236 " --> pdb=" O THR f 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR f 245 " --> pdb=" O TYR f 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR f 234 " --> pdb=" O TYR f 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU f 247 " --> pdb=" O ILE f 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE f 232 " --> pdb=" O GLU f 247 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU f 204 " --> pdb=" O TYR f 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU f 170 " --> pdb=" O LEU f 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA f 206 " --> pdb=" O LEU f 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU f 172 " --> pdb=" O ALA f 206 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU g 52 " --> pdb=" O GLN g 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN g 72 " --> pdb=" O LEU g 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS g 54 " --> pdb=" O ARG g 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY g 58 " --> pdb=" O THR g 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR g 66 " --> pdb=" O GLY g 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN g 60 " --> pdb=" O VAL g 64 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N VAL g 64 " --> pdb=" O GLN g 60 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 75 through 84 Processing sheet with id=171, first strand: chain 'g' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER g 236 " --> pdb=" O THR g 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR g 245 " --> pdb=" O TYR g 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR g 234 " --> pdb=" O TYR g 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU g 247 " --> pdb=" O ILE g 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE g 232 " --> pdb=" O GLU g 247 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU g 204 " --> pdb=" O TYR g 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU g 170 " --> pdb=" O LEU g 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA g 206 " --> pdb=" O LEU g 170 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N LEU g 172 " --> pdb=" O ALA g 206 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU h 52 " --> pdb=" O GLN h 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN h 72 " --> pdb=" O LEU h 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS h 54 " --> pdb=" O ARG h 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY h 58 " --> pdb=" O THR h 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR h 66 " --> pdb=" O GLY h 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN h 60 " --> pdb=" O VAL h 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL h 64 " --> pdb=" O GLN h 60 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 75 through 84 Processing sheet with id=175, first strand: chain 'h' and resid 75 through 84 removed outlier: 3.560A pdb=" N SER h 236 " --> pdb=" O THR h 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR h 245 " --> pdb=" O TYR h 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR h 234 " --> pdb=" O TYR h 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU h 247 " --> pdb=" O ILE h 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE h 232 " --> pdb=" O GLU h 247 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU h 204 " --> pdb=" O TYR h 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU h 170 " --> pdb=" O LEU h 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA h 206 " --> pdb=" O LEU h 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU h 172 " --> pdb=" O ALA h 206 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU i 52 " --> pdb=" O GLN i 72 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N GLN i 72 " --> pdb=" O LEU i 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS i 54 " --> pdb=" O ARG i 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY i 58 " --> pdb=" O THR i 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR i 66 " --> pdb=" O GLY i 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN i 60 " --> pdb=" O VAL i 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL i 64 " --> pdb=" O GLN i 60 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 75 through 84 Processing sheet with id=179, first strand: chain 'i' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER i 236 " --> pdb=" O THR i 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR i 245 " --> pdb=" O TYR i 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR i 234 " --> pdb=" O TYR i 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU i 247 " --> pdb=" O ILE i 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE i 232 " --> pdb=" O GLU i 247 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU i 204 " --> pdb=" O TYR i 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU i 170 " --> pdb=" O LEU i 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA i 206 " --> pdb=" O LEU i 170 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N LEU i 172 " --> pdb=" O ALA i 206 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU j 52 " --> pdb=" O GLN j 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN j 72 " --> pdb=" O LEU j 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS j 54 " --> pdb=" O ARG j 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY j 58 " --> pdb=" O THR j 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR j 66 " --> pdb=" O GLY j 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN j 60 " --> pdb=" O VAL j 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL j 64 " --> pdb=" O GLN j 60 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 75 through 84 Processing sheet with id=183, first strand: chain 'j' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER j 236 " --> pdb=" O THR j 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR j 245 " --> pdb=" O TYR j 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR j 234 " --> pdb=" O TYR j 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU j 247 " --> pdb=" O ILE j 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE j 232 " --> pdb=" O GLU j 247 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU j 204 " --> pdb=" O TYR j 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU j 170 " --> pdb=" O LEU j 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA j 206 " --> pdb=" O LEU j 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU j 172 " --> pdb=" O ALA j 206 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU k 52 " --> pdb=" O GLN k 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN k 72 " --> pdb=" O LEU k 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS k 54 " --> pdb=" O ARG k 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY k 58 " --> pdb=" O THR k 66 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N THR k 66 " --> pdb=" O GLY k 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN k 60 " --> pdb=" O VAL k 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL k 64 " --> pdb=" O GLN k 60 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 75 through 84 Processing sheet with id=187, first strand: chain 'k' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER k 236 " --> pdb=" O THR k 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR k 245 " --> pdb=" O TYR k 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR k 234 " --> pdb=" O TYR k 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU k 247 " --> pdb=" O ILE k 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE k 232 " --> pdb=" O GLU k 247 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU k 204 " --> pdb=" O TYR k 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU k 170 " --> pdb=" O LEU k 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA k 206 " --> pdb=" O LEU k 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU k 172 " --> pdb=" O ALA k 206 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU l 52 " --> pdb=" O GLN l 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN l 72 " --> pdb=" O LEU l 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS l 54 " --> pdb=" O ARG l 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY l 58 " --> pdb=" O THR l 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR l 66 " --> pdb=" O GLY l 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN l 60 " --> pdb=" O VAL l 64 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N VAL l 64 " --> pdb=" O GLN l 60 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 75 through 84 Processing sheet with id=191, first strand: chain 'l' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER l 236 " --> pdb=" O THR l 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR l 245 " --> pdb=" O TYR l 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR l 234 " --> pdb=" O TYR l 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU l 247 " --> pdb=" O ILE l 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE l 232 " --> pdb=" O GLU l 247 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU l 204 " --> pdb=" O TYR l 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU l 170 " --> pdb=" O LEU l 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA l 206 " --> pdb=" O LEU l 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU l 172 " --> pdb=" O ALA l 206 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 49 through 61 removed outlier: 7.027A pdb=" N LEU m 52 " --> pdb=" O GLN m 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN m 72 " --> pdb=" O LEU m 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS m 54 " --> pdb=" O ARG m 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY m 58 " --> pdb=" O THR m 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR m 66 " --> pdb=" O GLY m 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN m 60 " --> pdb=" O VAL m 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL m 64 " --> pdb=" O GLN m 60 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 75 through 84 Processing sheet with id=195, first strand: chain 'm' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER m 236 " --> pdb=" O THR m 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR m 245 " --> pdb=" O TYR m 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR m 234 " --> pdb=" O TYR m 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU m 247 " --> pdb=" O ILE m 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE m 232 " --> pdb=" O GLU m 247 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU m 204 " --> pdb=" O TYR m 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU m 170 " --> pdb=" O LEU m 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA m 206 " --> pdb=" O LEU m 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU m 172 " --> pdb=" O ALA m 206 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU n 52 " --> pdb=" O GLN n 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN n 72 " --> pdb=" O LEU n 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS n 54 " --> pdb=" O ARG n 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY n 58 " --> pdb=" O THR n 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR n 66 " --> pdb=" O GLY n 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN n 60 " --> pdb=" O VAL n 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL n 64 " --> pdb=" O GLN n 60 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 75 through 84 Processing sheet with id=199, first strand: chain 'n' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER n 236 " --> pdb=" O THR n 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR n 245 " --> pdb=" O TYR n 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR n 234 " --> pdb=" O TYR n 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU n 247 " --> pdb=" O ILE n 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE n 232 " --> pdb=" O GLU n 247 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU n 204 " --> pdb=" O TYR n 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU n 170 " --> pdb=" O LEU n 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA n 206 " --> pdb=" O LEU n 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU n 172 " --> pdb=" O ALA n 206 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU o 52 " --> pdb=" O GLN o 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN o 72 " --> pdb=" O LEU o 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS o 54 " --> pdb=" O ARG o 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY o 58 " --> pdb=" O THR o 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR o 66 " --> pdb=" O GLY o 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN o 60 " --> pdb=" O VAL o 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL o 64 " --> pdb=" O GLN o 60 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 75 through 84 Processing sheet with id=203, first strand: chain 'o' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER o 236 " --> pdb=" O THR o 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR o 245 " --> pdb=" O TYR o 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR o 234 " --> pdb=" O TYR o 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU o 247 " --> pdb=" O ILE o 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE o 232 " --> pdb=" O GLU o 247 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU o 204 " --> pdb=" O TYR o 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU o 170 " --> pdb=" O LEU o 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA o 206 " --> pdb=" O LEU o 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU o 172 " --> pdb=" O ALA o 206 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU p 52 " --> pdb=" O GLN p 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN p 72 " --> pdb=" O LEU p 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS p 54 " --> pdb=" O ARG p 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY p 58 " --> pdb=" O THR p 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR p 66 " --> pdb=" O GLY p 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN p 60 " --> pdb=" O VAL p 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL p 64 " --> pdb=" O GLN p 60 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 75 through 84 Processing sheet with id=207, first strand: chain 'p' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER p 236 " --> pdb=" O THR p 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR p 245 " --> pdb=" O TYR p 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR p 234 " --> pdb=" O TYR p 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU p 247 " --> pdb=" O ILE p 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE p 232 " --> pdb=" O GLU p 247 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU p 204 " --> pdb=" O TYR p 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU p 170 " --> pdb=" O LEU p 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA p 206 " --> pdb=" O LEU p 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU p 172 " --> pdb=" O ALA p 206 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU q 52 " --> pdb=" O GLN q 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN q 72 " --> pdb=" O LEU q 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS q 54 " --> pdb=" O ARG q 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY q 58 " --> pdb=" O THR q 66 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N THR q 66 " --> pdb=" O GLY q 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN q 60 " --> pdb=" O VAL q 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL q 64 " --> pdb=" O GLN q 60 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 75 through 84 Processing sheet with id=211, first strand: chain 'q' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER q 236 " --> pdb=" O THR q 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR q 245 " --> pdb=" O TYR q 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR q 234 " --> pdb=" O TYR q 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU q 247 " --> pdb=" O ILE q 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE q 232 " --> pdb=" O GLU q 247 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU q 204 " --> pdb=" O TYR q 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU q 170 " --> pdb=" O LEU q 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA q 206 " --> pdb=" O LEU q 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU q 172 " --> pdb=" O ALA q 206 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 49 through 61 removed outlier: 7.027A pdb=" N LEU r 52 " --> pdb=" O GLN r 72 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N GLN r 72 " --> pdb=" O LEU r 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS r 54 " --> pdb=" O ARG r 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY r 58 " --> pdb=" O THR r 66 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N THR r 66 " --> pdb=" O GLY r 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN r 60 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL r 64 " --> pdb=" O GLN r 60 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 75 through 84 Processing sheet with id=215, first strand: chain 'r' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER r 236 " --> pdb=" O THR r 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR r 245 " --> pdb=" O TYR r 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR r 234 " --> pdb=" O TYR r 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU r 247 " --> pdb=" O ILE r 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE r 232 " --> pdb=" O GLU r 247 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU r 204 " --> pdb=" O TYR r 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU r 170 " --> pdb=" O LEU r 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA r 206 " --> pdb=" O LEU r 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU r 172 " --> pdb=" O ALA r 206 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU s 52 " --> pdb=" O GLN s 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN s 72 " --> pdb=" O LEU s 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS s 54 " --> pdb=" O ARG s 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY s 58 " --> pdb=" O THR s 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR s 66 " --> pdb=" O GLY s 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN s 60 " --> pdb=" O VAL s 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL s 64 " --> pdb=" O GLN s 60 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 75 through 84 Processing sheet with id=219, first strand: chain 's' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER s 236 " --> pdb=" O THR s 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR s 245 " --> pdb=" O TYR s 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR s 234 " --> pdb=" O TYR s 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU s 247 " --> pdb=" O ILE s 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE s 232 " --> pdb=" O GLU s 247 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU s 204 " --> pdb=" O TYR s 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU s 170 " --> pdb=" O LEU s 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA s 206 " --> pdb=" O LEU s 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU s 172 " --> pdb=" O ALA s 206 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU t 52 " --> pdb=" O GLN t 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN t 72 " --> pdb=" O LEU t 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS t 54 " --> pdb=" O ARG t 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY t 58 " --> pdb=" O THR t 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR t 66 " --> pdb=" O GLY t 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN t 60 " --> pdb=" O VAL t 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL t 64 " --> pdb=" O GLN t 60 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 75 through 84 Processing sheet with id=223, first strand: chain 't' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER t 236 " --> pdb=" O THR t 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR t 245 " --> pdb=" O TYR t 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR t 234 " --> pdb=" O TYR t 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU t 247 " --> pdb=" O ILE t 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE t 232 " --> pdb=" O GLU t 247 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU t 204 " --> pdb=" O TYR t 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU t 170 " --> pdb=" O LEU t 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA t 206 " --> pdb=" O LEU t 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU t 172 " --> pdb=" O ALA t 206 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU u 52 " --> pdb=" O GLN u 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN u 72 " --> pdb=" O LEU u 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS u 54 " --> pdb=" O ARG u 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY u 58 " --> pdb=" O THR u 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR u 66 " --> pdb=" O GLY u 58 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N GLN u 60 " --> pdb=" O VAL u 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL u 64 " --> pdb=" O GLN u 60 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 75 through 84 Processing sheet with id=227, first strand: chain 'u' and resid 75 through 84 removed outlier: 3.558A pdb=" N SER u 236 " --> pdb=" O THR u 243 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N TYR u 245 " --> pdb=" O TYR u 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR u 234 " --> pdb=" O TYR u 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU u 247 " --> pdb=" O ILE u 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE u 232 " --> pdb=" O GLU u 247 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 203 through 206 removed outlier: 8.153A pdb=" N LEU u 204 " --> pdb=" O TYR u 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU u 170 " --> pdb=" O LEU u 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA u 206 " --> pdb=" O LEU u 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU u 172 " --> pdb=" O ALA u 206 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 49 through 61 removed outlier: 7.025A pdb=" N LEU v 52 " --> pdb=" O GLN v 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN v 72 " --> pdb=" O LEU v 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS v 54 " --> pdb=" O ARG v 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY v 58 " --> pdb=" O THR v 66 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N THR v 66 " --> pdb=" O GLY v 58 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N GLN v 60 " --> pdb=" O VAL v 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL v 64 " --> pdb=" O GLN v 60 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 75 through 84 Processing sheet with id=231, first strand: chain 'v' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER v 236 " --> pdb=" O THR v 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR v 245 " --> pdb=" O TYR v 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR v 234 " --> pdb=" O TYR v 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU v 247 " --> pdb=" O ILE v 232 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ILE v 232 " --> pdb=" O GLU v 247 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU v 204 " --> pdb=" O TYR v 168 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU v 170 " --> pdb=" O LEU v 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA v 206 " --> pdb=" O LEU v 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU v 172 " --> pdb=" O ALA v 206 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU w 52 " --> pdb=" O GLN w 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN w 72 " --> pdb=" O LEU w 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS w 54 " --> pdb=" O ARG w 70 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY w 58 " --> pdb=" O THR w 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR w 66 " --> pdb=" O GLY w 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN w 60 " --> pdb=" O VAL w 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL w 64 " --> pdb=" O GLN w 60 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 75 through 84 Processing sheet with id=235, first strand: chain 'w' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER w 236 " --> pdb=" O THR w 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR w 245 " --> pdb=" O TYR w 234 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR w 234 " --> pdb=" O TYR w 245 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU w 247 " --> pdb=" O ILE w 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE w 232 " --> pdb=" O GLU w 247 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU w 204 " --> pdb=" O TYR w 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU w 170 " --> pdb=" O LEU w 204 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA w 206 " --> pdb=" O LEU w 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU w 172 " --> pdb=" O ALA w 206 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 49 through 61 removed outlier: 7.026A pdb=" N LEU x 52 " --> pdb=" O GLN x 72 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N GLN x 72 " --> pdb=" O LEU x 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N HIS x 54 " --> pdb=" O ARG x 70 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLY x 58 " --> pdb=" O THR x 66 " (cutoff:3.500A) removed outlier: 8.155A pdb=" N THR x 66 " --> pdb=" O GLY x 58 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N GLN x 60 " --> pdb=" O VAL x 64 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VAL x 64 " --> pdb=" O GLN x 60 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 75 through 84 Processing sheet with id=239, first strand: chain 'x' and resid 75 through 84 removed outlier: 3.559A pdb=" N SER x 236 " --> pdb=" O THR x 243 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N TYR x 245 " --> pdb=" O TYR x 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR x 234 " --> pdb=" O TYR x 245 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU x 247 " --> pdb=" O ILE x 232 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ILE x 232 " --> pdb=" O GLU x 247 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 203 through 206 removed outlier: 8.152A pdb=" N LEU x 204 " --> pdb=" O TYR x 168 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU x 170 " --> pdb=" O LEU x 204 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N ALA x 206 " --> pdb=" O LEU x 170 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU x 172 " --> pdb=" O ALA x 206 " (cutoff:3.500A) 5760 hydrogen bonds defined for protein. 16380 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: -1516.31 Time building geometry restraints manager: 36.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 42420 1.34 - 1.46: 23410 1.46 - 1.58: 57290 1.58 - 1.69: 0 1.69 - 1.81: 420 Bond restraints: 123540 Sorted by residual: bond pdb=" CA ASP v 62 " pdb=" CB ASP v 62 " ideal model delta sigma weight residual 1.530 1.549 -0.019 1.69e-02 3.50e+03 1.29e+00 bond pdb=" CA ASP i 62 " pdb=" CB ASP i 62 " ideal model delta sigma weight residual 1.530 1.549 -0.019 1.69e-02 3.50e+03 1.23e+00 bond pdb=" CA ASP J 62 " pdb=" CB ASP J 62 " ideal model delta sigma weight residual 1.530 1.549 -0.019 1.69e-02 3.50e+03 1.23e+00 bond pdb=" CA ASP x 62 " pdb=" CB ASP x 62 " ideal model delta sigma weight residual 1.530 1.549 -0.019 1.69e-02 3.50e+03 1.23e+00 bond pdb=" CA ASP n 62 " pdb=" CB ASP n 62 " ideal model delta sigma weight residual 1.530 1.549 -0.019 1.69e-02 3.50e+03 1.23e+00 ... (remaining 123535 not shown) Histogram of bond angle deviations from ideal: 100.85 - 107.49: 5246 107.49 - 114.14: 71795 114.14 - 120.79: 50686 120.79 - 127.43: 39913 127.43 - 134.08: 1620 Bond angle restraints: 169260 Sorted by residual: angle pdb=" C ASP c 185 " pdb=" CA ASP c 185 " pdb=" CB ASP c 185 " ideal model delta sigma weight residual 116.63 110.45 6.18 1.16e+00 7.43e-01 2.84e+01 angle pdb=" C ASP S 185 " pdb=" CA ASP S 185 " pdb=" CB ASP S 185 " ideal model delta sigma weight residual 116.63 110.46 6.17 1.16e+00 7.43e-01 2.83e+01 angle pdb=" C ASP 1 185 " pdb=" CA ASP 1 185 " pdb=" CB ASP 1 185 " ideal model delta sigma weight residual 116.63 110.46 6.17 1.16e+00 7.43e-01 2.83e+01 angle pdb=" C ASP J 185 " pdb=" CA ASP J 185 " pdb=" CB ASP J 185 " ideal model delta sigma weight residual 116.63 110.46 6.17 1.16e+00 7.43e-01 2.83e+01 angle pdb=" C ASP I 185 " pdb=" CA ASP I 185 " pdb=" CB ASP I 185 " ideal model delta sigma weight residual 116.63 110.47 6.16 1.16e+00 7.43e-01 2.82e+01 ... (remaining 169255 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.77: 66840 17.77 - 35.55: 5220 35.55 - 53.32: 1200 53.32 - 71.09: 180 71.09 - 88.86: 240 Dihedral angle restraints: 73680 sinusoidal: 27960 harmonic: 45720 Sorted by residual: dihedral pdb=" CG ARG u 217 " pdb=" CD ARG u 217 " pdb=" NE ARG u 217 " pdb=" CZ ARG u 217 " ideal model delta sinusoidal sigma weight residual 180.00 136.24 43.76 2 1.50e+01 4.44e-03 1.02e+01 dihedral pdb=" CG ARG c 217 " pdb=" CD ARG c 217 " pdb=" NE ARG c 217 " pdb=" CZ ARG c 217 " ideal model delta sinusoidal sigma weight residual 180.00 136.25 43.75 2 1.50e+01 4.44e-03 1.02e+01 dihedral pdb=" CG ARG Q 217 " pdb=" CD ARG Q 217 " pdb=" NE ARG Q 217 " pdb=" CZ ARG Q 217 " ideal model delta sinusoidal sigma weight residual 180.00 136.27 43.73 2 1.50e+01 4.44e-03 1.02e+01 ... (remaining 73677 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 11186 0.028 - 0.055: 5123 0.055 - 0.083: 1767 0.083 - 0.110: 1241 0.110 - 0.138: 603 Chirality restraints: 19920 Sorted by residual: chirality pdb=" CB THR p 57 " pdb=" CA THR p 57 " pdb=" OG1 THR p 57 " pdb=" CG2 THR p 57 " both_signs ideal model delta sigma weight residual False 2.55 2.41 0.14 2.00e-01 2.50e+01 4.75e-01 chirality pdb=" CB THR l 57 " pdb=" CA THR l 57 " pdb=" OG1 THR l 57 " pdb=" CG2 THR l 57 " both_signs ideal model delta sigma weight residual False 2.55 2.41 0.14 2.00e-01 2.50e+01 4.72e-01 chirality pdb=" CB THR 6 57 " pdb=" CA THR 6 57 " pdb=" OG1 THR 6 57 " pdb=" CG2 THR 6 57 " both_signs ideal model delta sigma weight residual False 2.55 2.41 0.14 2.00e-01 2.50e+01 4.72e-01 ... (remaining 19917 not shown) Planarity restraints: 22560 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP H 101 " -0.021 5.00e-02 4.00e+02 3.10e-02 1.54e+00 pdb=" N PRO H 102 " 0.054 5.00e-02 4.00e+02 pdb=" CA PRO H 102 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO H 102 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP 1 101 " -0.021 5.00e-02 4.00e+02 3.10e-02 1.54e+00 pdb=" N PRO 1 102 " 0.054 5.00e-02 4.00e+02 pdb=" CA PRO 1 102 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO 1 102 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP l 101 " 0.021 5.00e-02 4.00e+02 3.09e-02 1.53e+00 pdb=" N PRO l 102 " -0.053 5.00e-02 4.00e+02 pdb=" CA PRO l 102 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO l 102 " 0.018 5.00e-02 4.00e+02 ... (remaining 22557 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 14966 2.75 - 3.29: 116757 3.29 - 3.83: 198090 3.83 - 4.36: 245277 4.36 - 4.90: 419461 Nonbonded interactions: 994551 Sorted by model distance: nonbonded pdb=" OG SER 5 49 " pdb=" OG SER v 49 " model vdw 2.218 2.440 nonbonded pdb=" OG SER V 49 " pdb=" OG SER g 49 " model vdw 2.218 2.440 nonbonded pdb=" OG SER o 49 " pdb=" OG SER t 49 " model vdw 2.218 2.440 nonbonded pdb=" OG SER e 49 " pdb=" OG SER j 49 " model vdw 2.218 2.440 nonbonded pdb=" OG SER U 49 " pdb=" OG SER Z 49 " model vdw 2.218 2.440 ... (remaining 994546 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '0' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '1' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '2' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '3' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '4' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '5' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '6' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '7' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '8' and (resid 1 through 224 or resid 226 through 264)) selection = (chain '9' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'A' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'B' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'C' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'D' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'E' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'F' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'G' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'H' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'I' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'J' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'K' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'L' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'M' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'N' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'O' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'P' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'Q' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'R' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'S' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'T' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'U' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'V' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'W' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'X' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'Y' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'Z' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'a' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'b' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'c' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'd' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'e' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'f' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'g' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'h' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'i' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'j' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'k' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'l' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'm' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'n' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'o' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'p' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'q' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'r' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 's' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 't' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'u' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'v' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'w' and (resid 1 through 224 or resid 226 through 264)) selection = (chain 'x' and (resid 1 through 224 or resid 226 through 264)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.980 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 16.210 Check model and map are aligned: 1.330 Set scattering table: 0.840 Process input model: 310.570 Find NCS groups from input model: 7.160 Set up NCS constraints: 0.570 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:10.690 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 349.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8028 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 123540 Z= 0.174 Angle : 0.655 6.182 169260 Z= 0.389 Chirality : 0.044 0.138 19920 Planarity : 0.004 0.031 22560 Dihedral : 14.881 88.864 44160 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer: Outliers : 0.45 % Allowed : 1.36 % Favored : 98.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.06), residues: 15900 helix: 1.51 (0.07), residues: 5400 sheet: -0.19 (0.07), residues: 4140 loop : -1.51 (0.07), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP s 16 HIS 0.004 0.001 HIS i 237 PHE 0.004 0.001 PHE 3 81 TYR 0.006 0.001 TYR S 234 ARG 0.004 0.000 ARG W 253 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1260 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1200 time to evaluate : 9.133 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 240 GLN cc_start: 0.7268 (mm110) cc_final: 0.7013 (mm110) REVERT: G 240 GLN cc_start: 0.7264 (mm110) cc_final: 0.7010 (mm110) REVERT: L 240 GLN cc_start: 0.7267 (mm110) cc_final: 0.7012 (mm110) REVERT: Q 240 GLN cc_start: 0.7264 (mm110) cc_final: 0.7009 (mm110) REVERT: V 240 GLN cc_start: 0.7265 (mm110) cc_final: 0.7009 (mm110) REVERT: 0 240 GLN cc_start: 0.7266 (mm110) cc_final: 0.7011 (mm110) REVERT: 5 240 GLN cc_start: 0.7265 (mm110) cc_final: 0.7010 (mm110) REVERT: a 240 GLN cc_start: 0.7266 (mm110) cc_final: 0.7012 (mm110) REVERT: f 240 GLN cc_start: 0.7264 (mm110) cc_final: 0.7011 (mm110) REVERT: k 240 GLN cc_start: 0.7267 (mm110) cc_final: 0.7014 (mm110) REVERT: p 240 GLN cc_start: 0.7264 (mm110) cc_final: 0.7008 (mm110) REVERT: u 240 GLN cc_start: 0.7267 (mm110) cc_final: 0.7011 (mm110) outliers start: 60 outliers final: 0 residues processed: 1200 average time/residue: 2.0005 time to fit residues: 3257.0599 Evaluate side-chains 667 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 667 time to evaluate : 10.232 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 6.9990 chunk 1182 optimal weight: 9.9990 chunk 656 optimal weight: 3.9990 chunk 403 optimal weight: 0.0060 chunk 797 optimal weight: 5.9990 chunk 631 optimal weight: 10.0000 chunk 1222 optimal weight: 5.9990 chunk 473 optimal weight: 0.9980 chunk 743 optimal weight: 10.0000 chunk 910 optimal weight: 7.9990 chunk 1416 optimal weight: 10.0000 overall best weight: 3.4002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.1298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 123540 Z= 0.293 Angle : 0.597 7.403 169260 Z= 0.305 Chirality : 0.045 0.148 19920 Planarity : 0.004 0.027 22560 Dihedral : 4.270 19.613 17160 Min Nonbonded Distance : 2.233 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 0.94 % Allowed : 7.42 % Favored : 91.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.06), residues: 15900 helix: 2.03 (0.07), residues: 4980 sheet: -0.17 (0.07), residues: 4260 loop : -1.42 (0.07), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP e 122 HIS 0.003 0.001 HIS f 5 PHE 0.004 0.001 PHE x 81 TYR 0.006 0.001 TYR H 245 ARG 0.004 0.001 ARG x 85 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 884 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 760 time to evaluate : 10.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8195 (p0) REVERT: B 240 GLN cc_start: 0.7482 (mm110) cc_final: 0.7189 (mm110) REVERT: C 240 GLN cc_start: 0.7547 (mm110) cc_final: 0.7326 (mm110) REVERT: F 20 ASP cc_start: 0.8446 (OUTLIER) cc_final: 0.8195 (p0) REVERT: G 240 GLN cc_start: 0.7489 (mm110) cc_final: 0.7195 (mm110) REVERT: H 240 GLN cc_start: 0.7544 (mm110) cc_final: 0.7327 (mm110) REVERT: K 20 ASP cc_start: 0.8443 (OUTLIER) cc_final: 0.8193 (p0) REVERT: L 240 GLN cc_start: 0.7486 (mm110) cc_final: 0.7190 (mm110) REVERT: M 240 GLN cc_start: 0.7543 (mm110) cc_final: 0.7324 (mm110) REVERT: P 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8194 (p0) REVERT: Q 240 GLN cc_start: 0.7483 (mm110) cc_final: 0.7188 (mm110) REVERT: R 240 GLN cc_start: 0.7545 (mm110) cc_final: 0.7327 (mm110) REVERT: U 20 ASP cc_start: 0.8446 (OUTLIER) cc_final: 0.8195 (p0) REVERT: V 240 GLN cc_start: 0.7482 (mm110) cc_final: 0.7188 (mm110) REVERT: W 240 GLN cc_start: 0.7545 (mm110) cc_final: 0.7328 (mm110) REVERT: Z 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8195 (p0) REVERT: 0 240 GLN cc_start: 0.7483 (mm110) cc_final: 0.7189 (mm110) REVERT: 1 240 GLN cc_start: 0.7546 (mm110) cc_final: 0.7326 (mm110) REVERT: 4 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8194 (p0) REVERT: 5 240 GLN cc_start: 0.7485 (mm110) cc_final: 0.7188 (mm110) REVERT: 6 240 GLN cc_start: 0.7545 (mm110) cc_final: 0.7323 (mm110) REVERT: 9 20 ASP cc_start: 0.8443 (OUTLIER) cc_final: 0.8193 (p0) REVERT: a 240 GLN cc_start: 0.7485 (mm110) cc_final: 0.7190 (mm110) REVERT: b 240 GLN cc_start: 0.7545 (mm110) cc_final: 0.7328 (mm110) REVERT: e 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8194 (p0) REVERT: f 240 GLN cc_start: 0.7492 (mm110) cc_final: 0.7196 (mm110) REVERT: g 240 GLN cc_start: 0.7544 (mm110) cc_final: 0.7324 (mm110) REVERT: j 20 ASP cc_start: 0.8443 (OUTLIER) cc_final: 0.8193 (p0) REVERT: k 240 GLN cc_start: 0.7493 (mm110) cc_final: 0.7196 (mm110) REVERT: l 240 GLN cc_start: 0.7542 (mm110) cc_final: 0.7322 (mm110) REVERT: o 20 ASP cc_start: 0.8446 (OUTLIER) cc_final: 0.8195 (p0) REVERT: p 240 GLN cc_start: 0.7485 (mm110) cc_final: 0.7192 (mm110) REVERT: q 240 GLN cc_start: 0.7542 (mm110) cc_final: 0.7324 (mm110) REVERT: t 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8195 (p0) REVERT: u 240 GLN cc_start: 0.7489 (mm110) cc_final: 0.7194 (mm110) REVERT: v 240 GLN cc_start: 0.7546 (mm110) cc_final: 0.7324 (mm110) outliers start: 124 outliers final: 60 residues processed: 823 average time/residue: 2.1060 time to fit residues: 2378.8606 Evaluate side-chains 744 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 672 time to evaluate : 10.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 87 ASP Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain E residue 87 ASP Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 87 ASP Chi-restraints excluded: chain F residue 192 ASP Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain J residue 87 ASP Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 87 ASP Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain O residue 87 ASP Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 87 ASP Chi-restraints excluded: chain P residue 192 ASP Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain T residue 87 ASP Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 87 ASP Chi-restraints excluded: chain U residue 192 ASP Chi-restraints excluded: chain W residue 192 ASP Chi-restraints excluded: chain Y residue 87 ASP Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 87 ASP Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain 1 residue 192 ASP Chi-restraints excluded: chain 3 residue 87 ASP Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 4 residue 47 LEU Chi-restraints excluded: chain 4 residue 87 ASP Chi-restraints excluded: chain 4 residue 192 ASP Chi-restraints excluded: chain 6 residue 192 ASP Chi-restraints excluded: chain 8 residue 87 ASP Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain 9 residue 87 ASP Chi-restraints excluded: chain 9 residue 192 ASP Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain d residue 87 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain e residue 87 ASP Chi-restraints excluded: chain e residue 192 ASP Chi-restraints excluded: chain g residue 192 ASP Chi-restraints excluded: chain i residue 87 ASP Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 87 ASP Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain l residue 192 ASP Chi-restraints excluded: chain n residue 87 ASP Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain o residue 47 LEU Chi-restraints excluded: chain o residue 87 ASP Chi-restraints excluded: chain o residue 192 ASP Chi-restraints excluded: chain q residue 192 ASP Chi-restraints excluded: chain s residue 87 ASP Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain t residue 87 ASP Chi-restraints excluded: chain t residue 192 ASP Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain x residue 87 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 8.9990 chunk 439 optimal weight: 8.9990 chunk 1179 optimal weight: 0.0770 chunk 964 optimal weight: 5.9990 chunk 390 optimal weight: 0.6980 chunk 1419 optimal weight: 5.9990 chunk 1533 optimal weight: 0.9990 chunk 1263 optimal weight: 6.9990 chunk 1407 optimal weight: 0.7980 chunk 483 optimal weight: 7.9990 chunk 1138 optimal weight: 10.0000 overall best weight: 1.7142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 54 HIS G 54 HIS L 54 HIS Q 54 HIS 0 54 HIS 5 54 HIS a 54 HIS k 54 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8120 moved from start: 0.1400 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.019 123540 Z= 0.170 Angle : 0.523 5.649 169260 Z= 0.267 Chirality : 0.043 0.135 19920 Planarity : 0.003 0.025 22560 Dihedral : 3.887 20.214 17160 Min Nonbonded Distance : 2.310 Molprobity Statistics. All-atom Clashscore : 5.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 1.07 % Allowed : 8.55 % Favored : 90.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.07), residues: 15900 helix: 2.24 (0.07), residues: 4980 sheet: -0.08 (0.08), residues: 4260 loop : -1.17 (0.07), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP X 16 HIS 0.002 0.000 HIS a 5 PHE 0.005 0.001 PHE V 81 TYR 0.005 0.001 TYR g 245 ARG 0.003 0.000 ARG s 253 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 871 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 730 time to evaluate : 10.357 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8175 (p0) REVERT: B 24 ARG cc_start: 0.7712 (ttp-170) cc_final: 0.7502 (ttp-170) REVERT: B 240 GLN cc_start: 0.7465 (mm110) cc_final: 0.7185 (mm110) REVERT: C 240 GLN cc_start: 0.7529 (mm110) cc_final: 0.7318 (mm110) REVERT: D 20 ASP cc_start: 0.8154 (p0) cc_final: 0.7847 (p0) REVERT: F 20 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8179 (p0) REVERT: G 24 ARG cc_start: 0.7725 (ttp-170) cc_final: 0.7513 (ttp-170) REVERT: G 240 GLN cc_start: 0.7464 (mm110) cc_final: 0.7187 (mm110) REVERT: I 20 ASP cc_start: 0.8156 (p0) cc_final: 0.7848 (p0) REVERT: K 20 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8177 (p0) REVERT: L 24 ARG cc_start: 0.7726 (ttp-170) cc_final: 0.7515 (ttp-170) REVERT: L 240 GLN cc_start: 0.7464 (mm110) cc_final: 0.7184 (mm110) REVERT: M 240 GLN cc_start: 0.7528 (mm110) cc_final: 0.7320 (mm110) REVERT: N 20 ASP cc_start: 0.8157 (p0) cc_final: 0.7846 (p0) REVERT: P 20 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8176 (p0) REVERT: Q 24 ARG cc_start: 0.7726 (ttp-170) cc_final: 0.7514 (ttp-170) REVERT: Q 240 GLN cc_start: 0.7465 (mm110) cc_final: 0.7184 (mm110) REVERT: S 20 ASP cc_start: 0.8154 (p0) cc_final: 0.7844 (p0) REVERT: U 20 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8178 (p0) REVERT: V 24 ARG cc_start: 0.7713 (ttp-170) cc_final: 0.7502 (ttp-170) REVERT: V 240 GLN cc_start: 0.7463 (mm110) cc_final: 0.7183 (mm110) REVERT: X 20 ASP cc_start: 0.8155 (p0) cc_final: 0.7847 (p0) REVERT: Z 20 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8175 (p0) REVERT: 0 24 ARG cc_start: 0.7725 (ttp-170) cc_final: 0.7512 (ttp-170) REVERT: 0 240 GLN cc_start: 0.7465 (mm110) cc_final: 0.7186 (mm110) REVERT: 2 20 ASP cc_start: 0.8155 (p0) cc_final: 0.7847 (p0) REVERT: 4 20 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8176 (p0) REVERT: 5 24 ARG cc_start: 0.7713 (ttp-170) cc_final: 0.7503 (ttp-170) REVERT: 5 240 GLN cc_start: 0.7465 (mm110) cc_final: 0.7184 (mm110) REVERT: 6 240 GLN cc_start: 0.7532 (mm110) cc_final: 0.7321 (mm110) REVERT: 7 20 ASP cc_start: 0.8154 (p0) cc_final: 0.7845 (p0) REVERT: 9 20 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8176 (p0) REVERT: a 24 ARG cc_start: 0.7713 (ttp-170) cc_final: 0.7503 (ttp-170) REVERT: a 240 GLN cc_start: 0.7464 (mm110) cc_final: 0.7185 (mm110) REVERT: c 20 ASP cc_start: 0.8155 (p0) cc_final: 0.7847 (p0) REVERT: e 20 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8176 (p0) REVERT: f 24 ARG cc_start: 0.7714 (ttp-170) cc_final: 0.7502 (ttp-170) REVERT: f 240 GLN cc_start: 0.7466 (mm110) cc_final: 0.7186 (mm110) REVERT: g 240 GLN cc_start: 0.7530 (mm110) cc_final: 0.7319 (mm110) REVERT: h 20 ASP cc_start: 0.8154 (p0) cc_final: 0.7845 (p0) REVERT: j 20 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8176 (p0) REVERT: k 24 ARG cc_start: 0.7710 (ttp-170) cc_final: 0.7497 (ttp-170) REVERT: k 240 GLN cc_start: 0.7464 (mm110) cc_final: 0.7187 (mm110) REVERT: l 240 GLN cc_start: 0.7528 (mm110) cc_final: 0.7319 (mm110) REVERT: m 20 ASP cc_start: 0.8156 (p0) cc_final: 0.7846 (p0) REVERT: o 20 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8178 (p0) REVERT: p 24 ARG cc_start: 0.7725 (ttp-170) cc_final: 0.7512 (ttp-170) REVERT: p 240 GLN cc_start: 0.7463 (mm110) cc_final: 0.7187 (mm110) REVERT: q 240 GLN cc_start: 0.7530 (mm110) cc_final: 0.7320 (mm110) REVERT: r 20 ASP cc_start: 0.8155 (p0) cc_final: 0.7848 (p0) REVERT: t 20 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8175 (p0) REVERT: u 24 ARG cc_start: 0.7727 (ttp-170) cc_final: 0.7514 (ttp-170) REVERT: u 240 GLN cc_start: 0.7464 (mm110) cc_final: 0.7187 (mm110) REVERT: v 240 GLN cc_start: 0.7528 (mm110) cc_final: 0.7319 (mm110) REVERT: w 20 ASP cc_start: 0.8153 (p0) cc_final: 0.7845 (p0) outliers start: 141 outliers final: 45 residues processed: 787 average time/residue: 2.0196 time to fit residues: 2167.4750 Evaluate side-chains 687 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 630 time to evaluate : 10.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain B residue 196 GLN Chi-restraints excluded: chain D residue 87 ASP Chi-restraints excluded: chain E residue 87 ASP Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain G residue 196 GLN Chi-restraints excluded: chain I residue 87 ASP Chi-restraints excluded: chain J residue 87 ASP Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain O residue 87 ASP Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain T residue 87 ASP Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain V residue 196 GLN Chi-restraints excluded: chain X residue 87 ASP Chi-restraints excluded: chain Y residue 87 ASP Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain 0 residue 196 GLN Chi-restraints excluded: chain 2 residue 87 ASP Chi-restraints excluded: chain 3 residue 87 ASP Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 4 residue 47 LEU Chi-restraints excluded: chain 5 residue 196 GLN Chi-restraints excluded: chain 7 residue 87 ASP Chi-restraints excluded: chain 8 residue 87 ASP Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain a residue 196 GLN Chi-restraints excluded: chain c residue 87 ASP Chi-restraints excluded: chain d residue 87 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain f residue 196 GLN Chi-restraints excluded: chain h residue 87 ASP Chi-restraints excluded: chain i residue 87 ASP Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain k residue 196 GLN Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain n residue 87 ASP Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain o residue 47 LEU Chi-restraints excluded: chain p residue 196 GLN Chi-restraints excluded: chain r residue 87 ASP Chi-restraints excluded: chain s residue 87 ASP Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain w residue 87 ASP Chi-restraints excluded: chain x residue 87 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 2.9990 chunk 1067 optimal weight: 0.9990 chunk 736 optimal weight: 2.9990 chunk 157 optimal weight: 0.5980 chunk 677 optimal weight: 0.8980 chunk 952 optimal weight: 0.9990 chunk 1424 optimal weight: 9.9990 chunk 1507 optimal weight: 1.9990 chunk 744 optimal weight: 9.9990 chunk 1349 optimal weight: 9.9990 chunk 406 optimal weight: 10.0000 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 54 HIS f 54 HIS p 54 HIS u 54 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8095 moved from start: 0.1577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.017 123540 Z= 0.137 Angle : 0.492 5.468 169260 Z= 0.250 Chirality : 0.042 0.127 19920 Planarity : 0.003 0.025 22560 Dihedral : 3.610 19.544 17160 Min Nonbonded Distance : 2.303 Molprobity Statistics. All-atom Clashscore : 5.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.77 % Favored : 96.23 % Rotamer: Outliers : 1.05 % Allowed : 9.99 % Favored : 88.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.07), residues: 15900 helix: 2.52 (0.07), residues: 4980 sheet: 0.11 (0.08), residues: 4260 loop : -0.97 (0.07), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 16 HIS 0.001 0.000 HIS g 5 PHE 0.004 0.001 PHE F 81 TYR 0.004 0.001 TYR q 245 ARG 0.003 0.000 ARG E 253 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 916 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 778 time to evaluate : 10.376 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8424 (OUTLIER) cc_final: 0.8198 (p0) REVERT: B 240 GLN cc_start: 0.7468 (mm110) cc_final: 0.7189 (mm110) REVERT: C 240 GLN cc_start: 0.7476 (mm110) cc_final: 0.7265 (mm110) REVERT: F 20 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.8198 (p0) REVERT: G 240 GLN cc_start: 0.7480 (mm110) cc_final: 0.7204 (mm110) REVERT: K 20 ASP cc_start: 0.8424 (OUTLIER) cc_final: 0.8196 (p0) REVERT: L 240 GLN cc_start: 0.7469 (mm110) cc_final: 0.7191 (mm110) REVERT: M 240 GLN cc_start: 0.7476 (mm110) cc_final: 0.7263 (mm110) REVERT: P 20 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.8196 (p0) REVERT: Q 240 GLN cc_start: 0.7466 (mm110) cc_final: 0.7187 (mm110) REVERT: U 20 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.8198 (p0) REVERT: V 240 GLN cc_start: 0.7466 (mm110) cc_final: 0.7187 (mm110) REVERT: Z 20 ASP cc_start: 0.8424 (OUTLIER) cc_final: 0.8196 (p0) REVERT: 0 240 GLN cc_start: 0.7469 (mm110) cc_final: 0.7190 (mm110) REVERT: 4 20 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.8197 (p0) REVERT: 5 240 GLN cc_start: 0.7468 (mm110) cc_final: 0.7188 (mm110) REVERT: 6 240 GLN cc_start: 0.7476 (mm110) cc_final: 0.7266 (mm110) REVERT: 9 20 ASP cc_start: 0.8423 (OUTLIER) cc_final: 0.8196 (p0) REVERT: a 240 GLN cc_start: 0.7481 (mm110) cc_final: 0.7204 (mm110) REVERT: e 20 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.8197 (p0) REVERT: f 240 GLN cc_start: 0.7479 (mm110) cc_final: 0.7203 (mm110) REVERT: g 240 GLN cc_start: 0.7475 (mm110) cc_final: 0.7265 (mm110) REVERT: j 20 ASP cc_start: 0.8424 (OUTLIER) cc_final: 0.8196 (p0) REVERT: k 240 GLN cc_start: 0.7483 (mm110) cc_final: 0.7206 (mm110) REVERT: l 240 GLN cc_start: 0.7475 (mm110) cc_final: 0.7262 (mm110) REVERT: o 20 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.8197 (p0) REVERT: p 240 GLN cc_start: 0.7480 (mm110) cc_final: 0.7204 (mm110) REVERT: q 240 GLN cc_start: 0.7473 (mm110) cc_final: 0.7263 (mm110) REVERT: t 20 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.8197 (p0) REVERT: u 240 GLN cc_start: 0.7480 (mm110) cc_final: 0.7203 (mm110) REVERT: v 240 GLN cc_start: 0.7476 (mm110) cc_final: 0.7264 (mm110) outliers start: 138 outliers final: 36 residues processed: 880 average time/residue: 2.0875 time to fit residues: 2502.2308 Evaluate side-chains 702 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 654 time to evaluate : 10.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain E residue 87 ASP Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 192 ASP Chi-restraints excluded: chain J residue 87 ASP Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain O residue 87 ASP Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 192 ASP Chi-restraints excluded: chain T residue 87 ASP Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 192 ASP Chi-restraints excluded: chain Y residue 87 ASP Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain 3 residue 87 ASP Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 4 residue 47 LEU Chi-restraints excluded: chain 4 residue 192 ASP Chi-restraints excluded: chain 8 residue 87 ASP Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain 9 residue 192 ASP Chi-restraints excluded: chain d residue 87 ASP Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain e residue 192 ASP Chi-restraints excluded: chain i residue 87 ASP Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain n residue 87 ASP Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain o residue 47 LEU Chi-restraints excluded: chain o residue 192 ASP Chi-restraints excluded: chain s residue 87 ASP Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain t residue 192 ASP Chi-restraints excluded: chain x residue 87 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 7.9990 chunk 855 optimal weight: 6.9990 chunk 21 optimal weight: 6.9990 chunk 1122 optimal weight: 0.0470 chunk 622 optimal weight: 1.9990 chunk 1286 optimal weight: 6.9990 chunk 1042 optimal weight: 9.9990 chunk 1 optimal weight: 0.9990 chunk 769 optimal weight: 6.9990 chunk 1353 optimal weight: 0.5980 chunk 380 optimal weight: 8.9990 overall best weight: 2.1284 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8138 moved from start: 0.1743 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 123540 Z= 0.196 Angle : 0.519 6.430 169260 Z= 0.265 Chirality : 0.043 0.152 19920 Planarity : 0.003 0.027 22560 Dihedral : 3.830 20.655 17160 Min Nonbonded Distance : 2.292 Molprobity Statistics. All-atom Clashscore : 5.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 1.17 % Allowed : 10.39 % Favored : 88.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.07), residues: 15900 helix: 2.36 (0.07), residues: 4980 sheet: 0.19 (0.08), residues: 4260 loop : -0.93 (0.07), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP q 122 HIS 0.002 0.000 HIS u 5 PHE 0.005 0.001 PHE U 81 TYR 0.007 0.001 TYR 1 245 ARG 0.004 0.000 ARG F 253 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 800 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 645 time to evaluate : 10.320 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8195 (p0) REVERT: B 240 GLN cc_start: 0.7556 (mm110) cc_final: 0.7287 (mm110) REVERT: C 240 GLN cc_start: 0.7568 (mm110) cc_final: 0.7364 (mt0) REVERT: F 20 ASP cc_start: 0.8406 (OUTLIER) cc_final: 0.8199 (p0) REVERT: G 240 GLN cc_start: 0.7556 (mm110) cc_final: 0.7292 (mm110) REVERT: K 20 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8195 (p0) REVERT: L 240 GLN cc_start: 0.7557 (mm110) cc_final: 0.7291 (mm110) REVERT: M 240 GLN cc_start: 0.7567 (mm110) cc_final: 0.7365 (mt0) REVERT: P 20 ASP cc_start: 0.8402 (OUTLIER) cc_final: 0.8195 (p0) REVERT: Q 240 GLN cc_start: 0.7555 (mm110) cc_final: 0.7290 (mm110) REVERT: U 20 ASP cc_start: 0.8405 (OUTLIER) cc_final: 0.8198 (p0) REVERT: V 240 GLN cc_start: 0.7556 (mm110) cc_final: 0.7291 (mm110) REVERT: Z 20 ASP cc_start: 0.8402 (OUTLIER) cc_final: 0.8195 (p0) REVERT: 0 240 GLN cc_start: 0.7556 (mm110) cc_final: 0.7287 (mm110) REVERT: 4 20 ASP cc_start: 0.8402 (OUTLIER) cc_final: 0.8195 (p0) REVERT: 5 240 GLN cc_start: 0.7555 (mm110) cc_final: 0.7290 (mm110) REVERT: 6 240 GLN cc_start: 0.7568 (mm110) cc_final: 0.7364 (mt0) REVERT: 9 20 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8196 (p0) REVERT: a 240 GLN cc_start: 0.7557 (mm110) cc_final: 0.7291 (mm110) REVERT: e 20 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8195 (p0) REVERT: f 240 GLN cc_start: 0.7556 (mm110) cc_final: 0.7291 (mm110) REVERT: g 240 GLN cc_start: 0.7567 (mm110) cc_final: 0.7362 (mt0) REVERT: j 20 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8195 (p0) REVERT: k 240 GLN cc_start: 0.7557 (mm110) cc_final: 0.7294 (mm110) REVERT: l 240 GLN cc_start: 0.7568 (mm110) cc_final: 0.7364 (mt0) REVERT: o 20 ASP cc_start: 0.8405 (OUTLIER) cc_final: 0.8198 (p0) REVERT: p 240 GLN cc_start: 0.7556 (mm110) cc_final: 0.7292 (mm110) REVERT: q 240 GLN cc_start: 0.7568 (mm110) cc_final: 0.7366 (mt0) REVERT: t 20 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8195 (p0) REVERT: u 240 GLN cc_start: 0.7557 (mm110) cc_final: 0.7291 (mm110) REVERT: v 240 GLN cc_start: 0.7568 (mm110) cc_final: 0.7365 (mt0) outliers start: 155 outliers final: 81 residues processed: 744 average time/residue: 2.0904 time to fit residues: 2110.7522 Evaluate side-chains 688 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 595 time to evaluate : 10.197 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 87 ASP Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain B residue 76 GLN Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 87 ASP Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 87 ASP Chi-restraints excluded: chain F residue 192 ASP Chi-restraints excluded: chain G residue 76 GLN Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 87 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 87 ASP Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain L residue 76 GLN Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 188 VAL Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 87 ASP Chi-restraints excluded: chain P residue 192 ASP Chi-restraints excluded: chain Q residue 76 GLN Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 188 VAL Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 87 ASP Chi-restraints excluded: chain U residue 192 ASP Chi-restraints excluded: chain V residue 76 GLN Chi-restraints excluded: chain X residue 47 LEU Chi-restraints excluded: chain X residue 87 ASP Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 87 ASP Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain 0 residue 76 GLN Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 87 ASP Chi-restraints excluded: chain 2 residue 188 VAL Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 4 residue 47 LEU Chi-restraints excluded: chain 4 residue 87 ASP Chi-restraints excluded: chain 4 residue 192 ASP Chi-restraints excluded: chain 5 residue 76 GLN Chi-restraints excluded: chain 7 residue 47 LEU Chi-restraints excluded: chain 7 residue 87 ASP Chi-restraints excluded: chain 7 residue 188 VAL Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain 9 residue 87 ASP Chi-restraints excluded: chain 9 residue 192 ASP Chi-restraints excluded: chain a residue 76 GLN Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain c residue 87 ASP Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain e residue 87 ASP Chi-restraints excluded: chain e residue 192 ASP Chi-restraints excluded: chain f residue 76 GLN Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 87 ASP Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 87 ASP Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain k residue 76 GLN Chi-restraints excluded: chain m residue 47 LEU Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain o residue 47 LEU Chi-restraints excluded: chain o residue 87 ASP Chi-restraints excluded: chain o residue 192 ASP Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain r residue 47 LEU Chi-restraints excluded: chain r residue 87 ASP Chi-restraints excluded: chain r residue 188 VAL Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain t residue 87 ASP Chi-restraints excluded: chain t residue 192 ASP Chi-restraints excluded: chain u residue 76 GLN Chi-restraints excluded: chain w residue 47 LEU Chi-restraints excluded: chain w residue 87 ASP Chi-restraints excluded: chain w residue 188 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 0.6980 chunk 1357 optimal weight: 7.9990 chunk 298 optimal weight: 8.9990 chunk 885 optimal weight: 0.1980 chunk 372 optimal weight: 1.9990 chunk 1509 optimal weight: 0.9980 chunk 1252 optimal weight: 7.9990 chunk 698 optimal weight: 5.9990 chunk 125 optimal weight: 8.9990 chunk 499 optimal weight: 7.9990 chunk 792 optimal weight: 8.9990 overall best weight: 1.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 120 HIS H 120 HIS M 120 HIS R 120 HIS W 120 HIS 1 120 HIS 6 120 HIS b 120 HIS g 120 HIS q 120 HIS v 120 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8139 moved from start: 0.1844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 123540 Z= 0.186 Angle : 0.511 7.049 169260 Z= 0.261 Chirality : 0.043 0.148 19920 Planarity : 0.003 0.026 22560 Dihedral : 3.811 20.995 17160 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 4.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 1.33 % Allowed : 10.70 % Favored : 87.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.07), residues: 15900 helix: 2.32 (0.07), residues: 4980 sheet: 0.25 (0.08), residues: 4260 loop : -0.83 (0.07), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP Z 122 HIS 0.002 0.000 HIS L 5 PHE 0.005 0.001 PHE U 81 TYR 0.007 0.001 TYR q 245 ARG 0.004 0.000 ARG g 210 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 784 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 608 time to evaluate : 10.923 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.8218 (p0) REVERT: B 24 ARG cc_start: 0.7851 (ttp80) cc_final: 0.7642 (ttp-170) REVERT: B 240 GLN cc_start: 0.7513 (mm110) cc_final: 0.7285 (mt0) REVERT: C 240 GLN cc_start: 0.7540 (mm110) cc_final: 0.7338 (mt0) REVERT: F 20 ASP cc_start: 0.8451 (OUTLIER) cc_final: 0.8220 (p0) REVERT: G 24 ARG cc_start: 0.7850 (ttp80) cc_final: 0.7642 (ttp-170) REVERT: G 240 GLN cc_start: 0.7511 (mm110) cc_final: 0.7287 (mt0) REVERT: K 20 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.8217 (p0) REVERT: L 24 ARG cc_start: 0.7849 (ttp80) cc_final: 0.7642 (ttp-170) REVERT: L 240 GLN cc_start: 0.7512 (mm110) cc_final: 0.7288 (mt0) REVERT: M 240 GLN cc_start: 0.7541 (mm110) cc_final: 0.7339 (mt0) REVERT: P 20 ASP cc_start: 0.8448 (OUTLIER) cc_final: 0.8216 (p0) REVERT: Q 24 ARG cc_start: 0.7853 (ttp80) cc_final: 0.7642 (ttp-170) REVERT: Q 240 GLN cc_start: 0.7512 (mm110) cc_final: 0.7286 (mt0) REVERT: U 20 ASP cc_start: 0.8451 (OUTLIER) cc_final: 0.8220 (p0) REVERT: V 24 ARG cc_start: 0.7852 (ttp80) cc_final: 0.7644 (ttp-170) REVERT: V 240 GLN cc_start: 0.7514 (mm110) cc_final: 0.7288 (mt0) REVERT: Z 20 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.8218 (p0) REVERT: 0 24 ARG cc_start: 0.7849 (ttp80) cc_final: 0.7641 (ttp-170) REVERT: 0 240 GLN cc_start: 0.7515 (mm110) cc_final: 0.7286 (mt0) REVERT: 4 20 ASP cc_start: 0.8447 (OUTLIER) cc_final: 0.8216 (p0) REVERT: 5 24 ARG cc_start: 0.7855 (ttp80) cc_final: 0.7645 (ttp-170) REVERT: 5 240 GLN cc_start: 0.7522 (mm110) cc_final: 0.7305 (mm110) REVERT: 6 240 GLN cc_start: 0.7539 (mm110) cc_final: 0.7338 (mt0) REVERT: 9 20 ASP cc_start: 0.8448 (OUTLIER) cc_final: 0.8217 (p0) REVERT: a 24 ARG cc_start: 0.7851 (ttp80) cc_final: 0.7644 (ttp-170) REVERT: a 240 GLN cc_start: 0.7514 (mm110) cc_final: 0.7288 (mt0) REVERT: e 20 ASP cc_start: 0.8448 (OUTLIER) cc_final: 0.8216 (p0) REVERT: f 24 ARG cc_start: 0.7854 (ttp80) cc_final: 0.7645 (ttp-170) REVERT: f 240 GLN cc_start: 0.7512 (mm110) cc_final: 0.7288 (mt0) REVERT: j 20 ASP cc_start: 0.8448 (OUTLIER) cc_final: 0.8217 (p0) REVERT: k 24 ARG cc_start: 0.7849 (ttp80) cc_final: 0.7641 (ttp-170) REVERT: k 240 GLN cc_start: 0.7515 (mm110) cc_final: 0.7290 (mt0) REVERT: l 240 GLN cc_start: 0.7538 (mm110) cc_final: 0.7337 (mt0) REVERT: o 20 ASP cc_start: 0.8451 (OUTLIER) cc_final: 0.8219 (p0) REVERT: p 24 ARG cc_start: 0.7848 (ttp80) cc_final: 0.7641 (ttp-170) REVERT: p 240 GLN cc_start: 0.7513 (mm110) cc_final: 0.7288 (mt0) REVERT: q 240 GLN cc_start: 0.7538 (mm110) cc_final: 0.7336 (mt0) REVERT: t 20 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.8218 (p0) REVERT: u 24 ARG cc_start: 0.7850 (ttp80) cc_final: 0.7642 (ttp-170) REVERT: u 240 GLN cc_start: 0.7513 (mm110) cc_final: 0.7285 (mt0) REVERT: v 240 GLN cc_start: 0.7542 (mm110) cc_final: 0.7340 (mt0) outliers start: 176 outliers final: 96 residues processed: 732 average time/residue: 2.0543 time to fit residues: 2051.7842 Evaluate side-chains 691 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 583 time to evaluate : 10.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 87 ASP Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain B residue 76 GLN Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 87 ASP Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 87 ASP Chi-restraints excluded: chain F residue 192 ASP Chi-restraints excluded: chain G residue 76 GLN Chi-restraints excluded: chain I residue 20 ASP Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 87 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 87 ASP Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain L residue 76 GLN Chi-restraints excluded: chain N residue 20 ASP Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 188 VAL Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 87 ASP Chi-restraints excluded: chain P residue 192 ASP Chi-restraints excluded: chain Q residue 76 GLN Chi-restraints excluded: chain S residue 20 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 188 VAL Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 87 ASP Chi-restraints excluded: chain U residue 192 ASP Chi-restraints excluded: chain V residue 76 GLN Chi-restraints excluded: chain X residue 20 ASP Chi-restraints excluded: chain X residue 47 LEU Chi-restraints excluded: chain X residue 87 ASP Chi-restraints excluded: chain X residue 188 VAL Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 87 ASP Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain 0 residue 76 GLN Chi-restraints excluded: chain 2 residue 20 ASP Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 87 ASP Chi-restraints excluded: chain 2 residue 188 VAL Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 4 residue 47 LEU Chi-restraints excluded: chain 4 residue 87 ASP Chi-restraints excluded: chain 4 residue 192 ASP Chi-restraints excluded: chain 5 residue 76 GLN Chi-restraints excluded: chain 7 residue 20 ASP Chi-restraints excluded: chain 7 residue 47 LEU Chi-restraints excluded: chain 7 residue 87 ASP Chi-restraints excluded: chain 7 residue 188 VAL Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain 9 residue 47 LEU Chi-restraints excluded: chain 9 residue 87 ASP Chi-restraints excluded: chain 9 residue 192 ASP Chi-restraints excluded: chain a residue 76 GLN Chi-restraints excluded: chain c residue 20 ASP Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain c residue 87 ASP Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain e residue 47 LEU Chi-restraints excluded: chain e residue 87 ASP Chi-restraints excluded: chain e residue 192 ASP Chi-restraints excluded: chain f residue 76 GLN Chi-restraints excluded: chain h residue 20 ASP Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 87 ASP Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 87 ASP Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain k residue 76 GLN Chi-restraints excluded: chain m residue 20 ASP Chi-restraints excluded: chain m residue 47 LEU Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 188 VAL Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain o residue 47 LEU Chi-restraints excluded: chain o residue 87 ASP Chi-restraints excluded: chain o residue 192 ASP Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain r residue 20 ASP Chi-restraints excluded: chain r residue 47 LEU Chi-restraints excluded: chain r residue 87 ASP Chi-restraints excluded: chain r residue 188 VAL Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain t residue 47 LEU Chi-restraints excluded: chain t residue 87 ASP Chi-restraints excluded: chain t residue 192 ASP Chi-restraints excluded: chain u residue 76 GLN Chi-restraints excluded: chain w residue 20 ASP Chi-restraints excluded: chain w residue 47 LEU Chi-restraints excluded: chain w residue 87 ASP Chi-restraints excluded: chain w residue 188 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 0.8980 chunk 170 optimal weight: 5.9990 chunk 859 optimal weight: 0.6980 chunk 1102 optimal weight: 0.9990 chunk 854 optimal weight: 10.0000 chunk 1270 optimal weight: 0.2980 chunk 842 optimal weight: 1.9990 chunk 1503 optimal weight: 8.9990 chunk 940 optimal weight: 0.9990 chunk 916 optimal weight: 0.0570 chunk 694 optimal weight: 9.9990 overall best weight: 0.5900 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.1978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 123540 Z= 0.118 Angle : 0.473 6.901 169260 Z= 0.240 Chirality : 0.041 0.136 19920 Planarity : 0.003 0.026 22560 Dihedral : 3.430 19.281 17160 Min Nonbonded Distance : 2.310 Molprobity Statistics. All-atom Clashscore : 4.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 0.62 % Allowed : 11.62 % Favored : 87.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.07), residues: 15900 helix: 2.31 (0.07), residues: 5340 sheet: 0.38 (0.08), residues: 4260 loop : -0.61 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP t 16 HIS 0.003 0.000 HIS 5 237 PHE 0.004 0.001 PHE j 81 TYR 0.006 0.001 TYR k 245 ARG 0.003 0.000 ARG 4 253 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 776 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 694 time to evaluate : 10.344 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8150 (p0) REVERT: F 20 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8152 (p0) REVERT: G 24 ARG cc_start: 0.7834 (ttp80) cc_final: 0.7634 (ttp-170) REVERT: K 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8149 (p0) REVERT: L 24 ARG cc_start: 0.7832 (ttp80) cc_final: 0.7632 (ttp-170) REVERT: P 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8151 (p0) REVERT: U 20 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8151 (p0) REVERT: Z 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8149 (p0) REVERT: 4 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8151 (p0) REVERT: 9 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8150 (p0) REVERT: e 20 ASP cc_start: 0.8387 (OUTLIER) cc_final: 0.8151 (p0) REVERT: j 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8149 (p0) REVERT: k 24 ARG cc_start: 0.7832 (ttp80) cc_final: 0.7632 (ttp-170) REVERT: o 20 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8151 (p0) REVERT: p 24 ARG cc_start: 0.7833 (ttp80) cc_final: 0.7633 (ttp-170) REVERT: t 20 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8149 (p0) outliers start: 82 outliers final: 26 residues processed: 749 average time/residue: 1.9559 time to fit residues: 2033.7758 Evaluate side-chains 603 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 565 time to evaluate : 10.301 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain H residue 188 VAL Chi-restraints excluded: chain I residue 20 ASP Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain M residue 188 VAL Chi-restraints excluded: chain N residue 20 ASP Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain S residue 20 ASP Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain X residue 20 ASP Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 2 residue 20 ASP Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 6 residue 188 VAL Chi-restraints excluded: chain 7 residue 20 ASP Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain c residue 20 ASP Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain g residue 188 VAL Chi-restraints excluded: chain h residue 20 ASP Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain l residue 188 VAL Chi-restraints excluded: chain m residue 20 ASP Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain r residue 20 ASP Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain v residue 188 VAL Chi-restraints excluded: chain w residue 20 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 5.9990 chunk 600 optimal weight: 6.9990 chunk 898 optimal weight: 6.9990 chunk 452 optimal weight: 0.8980 chunk 295 optimal weight: 3.9990 chunk 291 optimal weight: 7.9990 chunk 955 optimal weight: 8.9990 chunk 1024 optimal weight: 0.7980 chunk 743 optimal weight: 4.9990 chunk 140 optimal weight: 2.9990 chunk 1181 optimal weight: 2.9990 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8148 moved from start: 0.1986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 123540 Z= 0.205 Angle : 0.516 7.451 169260 Z= 0.263 Chirality : 0.043 0.149 19920 Planarity : 0.003 0.027 22560 Dihedral : 3.812 21.160 17160 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 4.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 0.58 % Allowed : 12.52 % Favored : 86.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.07), residues: 15900 helix: 2.43 (0.07), residues: 4980 sheet: 0.38 (0.08), residues: 4260 loop : -0.70 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP b 122 HIS 0.002 0.000 HIS R 237 PHE 0.006 0.001 PHE a 81 TYR 0.006 0.001 TYR R 245 ARG 0.003 0.000 ARG C 210 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 670 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 593 time to evaluate : 10.490 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8446 (OUTLIER) cc_final: 0.8214 (p0) REVERT: F 20 ASP cc_start: 0.8447 (OUTLIER) cc_final: 0.8218 (p0) REVERT: G 24 ARG cc_start: 0.7853 (ttp80) cc_final: 0.7652 (ttp-170) REVERT: K 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8211 (p0) REVERT: P 20 ASP cc_start: 0.8443 (OUTLIER) cc_final: 0.8209 (p0) REVERT: U 20 ASP cc_start: 0.8446 (OUTLIER) cc_final: 0.8216 (p0) REVERT: Z 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8212 (p0) REVERT: 4 20 ASP cc_start: 0.8443 (OUTLIER) cc_final: 0.8210 (p0) REVERT: 9 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8212 (p0) REVERT: e 20 ASP cc_start: 0.8443 (OUTLIER) cc_final: 0.8210 (p0) REVERT: j 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8211 (p0) REVERT: o 20 ASP cc_start: 0.8446 (OUTLIER) cc_final: 0.8215 (p0) REVERT: t 20 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8212 (p0) outliers start: 77 outliers final: 45 residues processed: 658 average time/residue: 2.1144 time to fit residues: 1886.5432 Evaluate side-chains 623 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 566 time to evaluate : 10.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 76 GLN Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain H residue 188 VAL Chi-restraints excluded: chain I residue 20 ASP Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 76 GLN Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain M residue 188 VAL Chi-restraints excluded: chain N residue 20 ASP Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 76 GLN Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain S residue 20 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 76 GLN Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain X residue 20 ASP Chi-restraints excluded: chain X residue 76 GLN Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 2 residue 20 ASP Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 76 GLN Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 6 residue 188 VAL Chi-restraints excluded: chain 7 residue 20 ASP Chi-restraints excluded: chain 7 residue 76 GLN Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain c residue 20 ASP Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain c residue 76 GLN Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain g residue 188 VAL Chi-restraints excluded: chain h residue 20 ASP Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 76 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain l residue 188 VAL Chi-restraints excluded: chain m residue 20 ASP Chi-restraints excluded: chain m residue 76 GLN Chi-restraints excluded: chain m residue 188 VAL Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain r residue 20 ASP Chi-restraints excluded: chain r residue 76 GLN Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain v residue 188 VAL Chi-restraints excluded: chain w residue 20 ASP Chi-restraints excluded: chain w residue 47 LEU Chi-restraints excluded: chain w residue 76 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 3.9990 chunk 1440 optimal weight: 3.9990 chunk 1314 optimal weight: 6.9990 chunk 1401 optimal weight: 0.7980 chunk 843 optimal weight: 8.9990 chunk 610 optimal weight: 5.9990 chunk 1100 optimal weight: 6.9990 chunk 429 optimal weight: 0.0870 chunk 1266 optimal weight: 7.9990 chunk 1325 optimal weight: 2.9990 chunk 1396 optimal weight: 0.9980 overall best weight: 1.7762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8138 moved from start: 0.2028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 123540 Z= 0.173 Angle : 0.499 7.508 169260 Z= 0.254 Chirality : 0.042 0.146 19920 Planarity : 0.003 0.026 22560 Dihedral : 3.724 21.148 17160 Min Nonbonded Distance : 2.294 Molprobity Statistics. All-atom Clashscore : 4.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 0.69 % Allowed : 12.41 % Favored : 86.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.89 (0.07), residues: 15900 helix: 2.42 (0.07), residues: 4980 sheet: 0.38 (0.08), residues: 4260 loop : -0.67 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP l 122 HIS 0.002 0.000 HIS R 237 PHE 0.005 0.001 PHE a 81 TYR 0.005 0.001 TYR v 245 ARG 0.003 0.000 ARG e 253 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 703 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 612 time to evaluate : 10.510 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8201 (p0) REVERT: F 20 ASP cc_start: 0.8439 (OUTLIER) cc_final: 0.8203 (p0) REVERT: K 20 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8197 (p0) REVERT: P 20 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8199 (p0) REVERT: U 20 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8201 (p0) REVERT: Z 20 ASP cc_start: 0.8437 (OUTLIER) cc_final: 0.8199 (p0) REVERT: 4 20 ASP cc_start: 0.8436 (OUTLIER) cc_final: 0.8199 (p0) REVERT: 9 20 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8198 (p0) REVERT: e 20 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8199 (p0) REVERT: j 20 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8197 (p0) REVERT: o 20 ASP cc_start: 0.8436 (OUTLIER) cc_final: 0.8201 (p0) REVERT: t 20 ASP cc_start: 0.8436 (OUTLIER) cc_final: 0.8199 (p0) outliers start: 91 outliers final: 58 residues processed: 694 average time/residue: 2.1090 time to fit residues: 1989.8282 Evaluate side-chains 664 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 594 time to evaluate : 10.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 253 ARG Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 76 GLN Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain H residue 188 VAL Chi-restraints excluded: chain H residue 253 ARG Chi-restraints excluded: chain I residue 20 ASP Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 76 GLN Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain M residue 188 VAL Chi-restraints excluded: chain M residue 253 ARG Chi-restraints excluded: chain N residue 20 ASP Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 76 GLN Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain R residue 253 ARG Chi-restraints excluded: chain S residue 20 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 76 GLN Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain W residue 253 ARG Chi-restraints excluded: chain X residue 20 ASP Chi-restraints excluded: chain X residue 76 GLN Chi-restraints excluded: chain X residue 188 VAL Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 253 ARG Chi-restraints excluded: chain 2 residue 20 ASP Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 76 GLN Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 6 residue 188 VAL Chi-restraints excluded: chain 6 residue 253 ARG Chi-restraints excluded: chain 7 residue 20 ASP Chi-restraints excluded: chain 7 residue 76 GLN Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 253 ARG Chi-restraints excluded: chain c residue 20 ASP Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain c residue 76 GLN Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain g residue 188 VAL Chi-restraints excluded: chain g residue 253 ARG Chi-restraints excluded: chain h residue 20 ASP Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 76 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain l residue 188 VAL Chi-restraints excluded: chain l residue 253 ARG Chi-restraints excluded: chain m residue 20 ASP Chi-restraints excluded: chain m residue 76 GLN Chi-restraints excluded: chain m residue 188 VAL Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain q residue 253 ARG Chi-restraints excluded: chain r residue 20 ASP Chi-restraints excluded: chain r residue 76 GLN Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain v residue 188 VAL Chi-restraints excluded: chain v residue 253 ARG Chi-restraints excluded: chain w residue 20 ASP Chi-restraints excluded: chain w residue 47 LEU Chi-restraints excluded: chain w residue 76 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 2.9990 chunk 1481 optimal weight: 5.9990 chunk 904 optimal weight: 8.9990 chunk 702 optimal weight: 9.9990 chunk 1029 optimal weight: 8.9990 chunk 1554 optimal weight: 2.9990 chunk 1430 optimal weight: 9.9990 chunk 1237 optimal weight: 1.9990 chunk 128 optimal weight: 10.0000 chunk 955 optimal weight: 0.5980 chunk 758 optimal weight: 9.9990 overall best weight: 2.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8174 moved from start: 0.2119 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 123540 Z= 0.246 Angle : 0.538 7.922 169260 Z= 0.275 Chirality : 0.044 0.153 19920 Planarity : 0.003 0.026 22560 Dihedral : 3.958 22.317 17160 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 4.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 0.53 % Allowed : 12.50 % Favored : 86.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.07), residues: 15900 helix: 2.29 (0.07), residues: 4980 sheet: 0.36 (0.08), residues: 4260 loop : -0.69 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP j 122 HIS 0.002 0.000 HIS a 5 PHE 0.006 0.001 PHE m 81 TYR 0.006 0.001 TYR l 245 ARG 0.004 0.000 ARG R 210 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31800 Ramachandran restraints generated. 15900 Oldfield, 0 Emsley, 15900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 698 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 628 time to evaluate : 10.471 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 20 ASP cc_start: 0.8440 (OUTLIER) cc_final: 0.8225 (p0) REVERT: F 20 ASP cc_start: 0.8441 (OUTLIER) cc_final: 0.8227 (p0) REVERT: K 20 ASP cc_start: 0.8437 (OUTLIER) cc_final: 0.8221 (p0) REVERT: P 20 ASP cc_start: 0.8439 (OUTLIER) cc_final: 0.8222 (p0) REVERT: U 20 ASP cc_start: 0.8439 (OUTLIER) cc_final: 0.8225 (p0) REVERT: Z 20 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8224 (p0) REVERT: 4 20 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8221 (p0) REVERT: 9 20 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8222 (p0) REVERT: e 20 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8221 (p0) REVERT: j 20 ASP cc_start: 0.8437 (OUTLIER) cc_final: 0.8221 (p0) REVERT: o 20 ASP cc_start: 0.8439 (OUTLIER) cc_final: 0.8225 (p0) REVERT: t 20 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8224 (p0) outliers start: 70 outliers final: 58 residues processed: 690 average time/residue: 2.1231 time to fit residues: 1987.2437 Evaluate side-chains 663 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 593 time to evaluate : 10.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 253 ARG Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 76 GLN Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain H residue 188 VAL Chi-restraints excluded: chain H residue 253 ARG Chi-restraints excluded: chain I residue 20 ASP Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 76 GLN Chi-restraints excluded: chain K residue 20 ASP Chi-restraints excluded: chain M residue 188 VAL Chi-restraints excluded: chain M residue 253 ARG Chi-restraints excluded: chain N residue 20 ASP Chi-restraints excluded: chain N residue 47 LEU Chi-restraints excluded: chain N residue 76 GLN Chi-restraints excluded: chain P residue 20 ASP Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain R residue 253 ARG Chi-restraints excluded: chain S residue 20 ASP Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 76 GLN Chi-restraints excluded: chain U residue 20 ASP Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain W residue 253 ARG Chi-restraints excluded: chain X residue 20 ASP Chi-restraints excluded: chain X residue 76 GLN Chi-restraints excluded: chain X residue 188 VAL Chi-restraints excluded: chain Z residue 20 ASP Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 253 ARG Chi-restraints excluded: chain 2 residue 20 ASP Chi-restraints excluded: chain 2 residue 47 LEU Chi-restraints excluded: chain 2 residue 76 GLN Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 6 residue 188 VAL Chi-restraints excluded: chain 6 residue 253 ARG Chi-restraints excluded: chain 7 residue 20 ASP Chi-restraints excluded: chain 7 residue 76 GLN Chi-restraints excluded: chain 9 residue 20 ASP Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 253 ARG Chi-restraints excluded: chain c residue 20 ASP Chi-restraints excluded: chain c residue 47 LEU Chi-restraints excluded: chain c residue 76 GLN Chi-restraints excluded: chain e residue 20 ASP Chi-restraints excluded: chain g residue 188 VAL Chi-restraints excluded: chain g residue 253 ARG Chi-restraints excluded: chain h residue 20 ASP Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 76 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain j residue 20 ASP Chi-restraints excluded: chain l residue 188 VAL Chi-restraints excluded: chain l residue 253 ARG Chi-restraints excluded: chain m residue 20 ASP Chi-restraints excluded: chain m residue 76 GLN Chi-restraints excluded: chain m residue 188 VAL Chi-restraints excluded: chain o residue 20 ASP Chi-restraints excluded: chain q residue 253 ARG Chi-restraints excluded: chain r residue 20 ASP Chi-restraints excluded: chain r residue 76 GLN Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain v residue 188 VAL Chi-restraints excluded: chain v residue 253 ARG Chi-restraints excluded: chain w residue 20 ASP Chi-restraints excluded: chain w residue 47 LEU Chi-restraints excluded: chain w residue 76 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 4.9990 chunk 1318 optimal weight: 5.9990 chunk 379 optimal weight: 9.9990 chunk 1141 optimal weight: 0.7980 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 10.0000 chunk 1239 optimal weight: 0.6980 chunk 518 optimal weight: 7.9990 chunk 1272 optimal weight: 5.9990 chunk 156 optimal weight: 0.9980 chunk 228 optimal weight: 8.9990 overall best weight: 2.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.115924 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.098671 restraints weight = 648874.700| |-----------------------------------------------------------------------------| r_work (start): 0.3301 rms_B_bonded: 4.03 r_work: 0.3114 rms_B_bonded: 4.25 restraints_weight: 0.5000 r_work (final): 0.3114 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3126 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3126 r_free = 0.3126 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3126 r_free = 0.3126 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3126 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8384 moved from start: 0.2148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 123540 Z= 0.229 Angle : 0.528 7.793 169260 Z= 0.270 Chirality : 0.043 0.150 19920 Planarity : 0.003 0.024 22560 Dihedral : 3.944 22.704 17160 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 4.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.65 % Favored : 96.35 % Rotamer: Outliers : 0.86 % Allowed : 12.37 % Favored : 86.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.07), residues: 15900 helix: 2.24 (0.07), residues: 4980 sheet: 0.37 (0.08), residues: 4260 loop : -0.70 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP e 122 HIS 0.002 0.000 HIS f 5 PHE 0.006 0.001 PHE f 81 TYR 0.007 0.001 TYR 1 245 ARG 0.003 0.000 ARG M 210 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33422.28 seconds wall clock time: 552 minutes 56.12 seconds (33176.12 seconds total)