Starting phenix.real_space_refine on Sat Dec 9 08:27:47 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/12_2023/6m3x_30073.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/12_2023/6m3x_30073.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.24 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/12_2023/6m3x_30073.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/12_2023/6m3x_30073.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/12_2023/6m3x_30073.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/12_2023/6m3x_30073.pdb" } resolution = 2.24 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.010 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: 5 Type Number sf(0) Gaussians Fe 24 7.16 5 S 480 5.16 5 C 38904 2.51 5 N 10080 2.21 5 O 12899 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 106": "OD1" <-> "OD2" Residue "A GLU 118": "OE1" <-> "OE2" Residue "A PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 170": "OE1" <-> "OE2" Residue "A GLU 185": "OE1" <-> "OE2" Residue "A GLU 237": "OE1" <-> "OE2" Residue "B ASP 106": "OD1" <-> "OD2" Residue "B GLU 118": "OE1" <-> "OE2" Residue "B PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 170": "OE1" <-> "OE2" Residue "B GLU 185": "OE1" <-> "OE2" Residue "B GLU 237": "OE1" <-> "OE2" Residue "C ASP 106": "OD1" <-> "OD2" Residue "C GLU 118": "OE1" <-> "OE2" Residue "C PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 170": "OE1" <-> "OE2" Residue "C GLU 185": "OE1" <-> "OE2" Residue "C GLU 237": "OE1" <-> "OE2" Residue "D ASP 106": "OD1" <-> "OD2" Residue "D GLU 118": "OE1" <-> "OE2" Residue "D PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 170": "OE1" <-> "OE2" Residue "D GLU 185": "OE1" <-> "OE2" Residue "D GLU 237": "OE1" <-> "OE2" Residue "E ASP 106": "OD1" <-> "OD2" Residue "E GLU 118": "OE1" <-> "OE2" Residue "E PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 170": "OE1" <-> "OE2" Residue "E GLU 185": "OE1" <-> "OE2" Residue "E GLU 237": "OE1" <-> "OE2" Residue "F ASP 106": "OD1" <-> "OD2" Residue "F GLU 118": "OE1" <-> "OE2" Residue "F PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 170": "OE1" <-> "OE2" Residue "F GLU 185": "OE1" <-> "OE2" Residue "F GLU 237": "OE1" <-> "OE2" Residue "G ASP 106": "OD1" <-> "OD2" Residue "G GLU 118": "OE1" <-> "OE2" Residue "G PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 170": "OE1" <-> "OE2" Residue "G GLU 185": "OE1" <-> "OE2" Residue "G GLU 237": "OE1" <-> "OE2" Residue "H ASP 106": "OD1" <-> "OD2" Residue "H GLU 118": "OE1" <-> "OE2" Residue "H PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 170": "OE1" <-> "OE2" Residue "H GLU 185": "OE1" <-> "OE2" Residue "H GLU 237": "OE1" <-> "OE2" Residue "I ASP 106": "OD1" <-> "OD2" Residue "I GLU 118": "OE1" <-> "OE2" Residue "I PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 170": "OE1" <-> "OE2" Residue "I GLU 185": "OE1" <-> "OE2" Residue "I GLU 237": "OE1" <-> "OE2" Residue "J ASP 106": "OD1" <-> "OD2" Residue "J GLU 118": "OE1" <-> "OE2" Residue "J PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 170": "OE1" <-> "OE2" Residue "J GLU 185": "OE1" <-> "OE2" Residue "J GLU 237": "OE1" <-> "OE2" Residue "K ASP 106": "OD1" <-> "OD2" Residue "K GLU 118": "OE1" <-> "OE2" Residue "K PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 170": "OE1" <-> "OE2" Residue "K GLU 185": "OE1" <-> "OE2" Residue "K GLU 237": "OE1" <-> "OE2" Residue "L ASP 106": "OD1" <-> "OD2" Residue "L GLU 118": "OE1" <-> "OE2" Residue "L PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 170": "OE1" <-> "OE2" Residue "L GLU 185": "OE1" <-> "OE2" Residue "L GLU 237": "OE1" <-> "OE2" Residue "M ASP 106": "OD1" <-> "OD2" Residue "M GLU 118": "OE1" <-> "OE2" Residue "M PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 170": "OE1" <-> "OE2" Residue "M GLU 185": "OE1" <-> "OE2" Residue "M GLU 237": "OE1" <-> "OE2" Residue "N ASP 106": "OD1" <-> "OD2" Residue "N GLU 118": "OE1" <-> "OE2" Residue "N PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 170": "OE1" <-> "OE2" Residue "N GLU 185": "OE1" <-> "OE2" Residue "N GLU 237": "OE1" <-> "OE2" Residue "O ASP 106": "OD1" <-> "OD2" Residue "O GLU 118": "OE1" <-> "OE2" Residue "O PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 170": "OE1" <-> "OE2" Residue "O GLU 185": "OE1" <-> "OE2" Residue "O GLU 237": "OE1" <-> "OE2" Residue "P ASP 106": "OD1" <-> "OD2" Residue "P GLU 118": "OE1" <-> "OE2" Residue "P PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 170": "OE1" <-> "OE2" Residue "P GLU 185": "OE1" <-> "OE2" Residue "P GLU 237": "OE1" <-> "OE2" Residue "Q ASP 106": "OD1" <-> "OD2" Residue "Q GLU 118": "OE1" <-> "OE2" Residue "Q PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 170": "OE1" <-> "OE2" Residue "Q GLU 185": "OE1" <-> "OE2" Residue "Q GLU 237": "OE1" <-> "OE2" Residue "R ASP 106": "OD1" <-> "OD2" Residue "R GLU 118": "OE1" <-> "OE2" Residue "R PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 170": "OE1" <-> "OE2" Residue "R GLU 185": "OE1" <-> "OE2" Residue "R GLU 237": "OE1" <-> "OE2" Residue "S ASP 106": "OD1" <-> "OD2" Residue "S GLU 118": "OE1" <-> "OE2" Residue "S PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 170": "OE1" <-> "OE2" Residue "S GLU 185": "OE1" <-> "OE2" Residue "S GLU 237": "OE1" <-> "OE2" Residue "T ASP 106": "OD1" <-> "OD2" Residue "T GLU 118": "OE1" <-> "OE2" Residue "T PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 170": "OE1" <-> "OE2" Residue "T GLU 185": "OE1" <-> "OE2" Residue "T GLU 237": "OE1" <-> "OE2" Residue "U ASP 106": "OD1" <-> "OD2" Residue "U GLU 118": "OE1" <-> "OE2" Residue "U PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 170": "OE1" <-> "OE2" Residue "U GLU 185": "OE1" <-> "OE2" Residue "U GLU 237": "OE1" <-> "OE2" Residue "V ASP 106": "OD1" <-> "OD2" Residue "V GLU 118": "OE1" <-> "OE2" Residue "V PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 170": "OE1" <-> "OE2" Residue "V GLU 185": "OE1" <-> "OE2" Residue "V GLU 237": "OE1" <-> "OE2" Residue "W ASP 106": "OD1" <-> "OD2" Residue "W GLU 118": "OE1" <-> "OE2" Residue "W PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 170": "OE1" <-> "OE2" Residue "W GLU 185": "OE1" <-> "OE2" Residue "W GLU 237": "OE1" <-> "OE2" Residue "X ASP 106": "OD1" <-> "OD2" Residue "X GLU 118": "OE1" <-> "OE2" Residue "X PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 170": "OE1" <-> "OE2" Residue "X GLU 185": "OE1" <-> "OE2" Residue "X GLU 237": "OE1" <-> "OE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 62387 Number of models: 1 Model: "" Number of chains: 72 Chain: "A" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "B" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "C" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "D" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "E" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "F" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "G" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "H" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "I" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "J" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "K" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "L" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "M" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "N" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "O" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "P" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "Q" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "R" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "S" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "T" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "U" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "V" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "W" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "X" Number of atoms: 2505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2505 Classifications: {'peptide': 310} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 289} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "X" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 92 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 92 Classifications: {'water': 92} Link IDs: {None: 91} Chain: "B" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "C" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "D" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "E" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "F" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "G" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "H" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "I" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "J" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "K" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "L" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "M" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "N" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "O" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "P" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "Q" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "R" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "S" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "T" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "U" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "V" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Chain: "W" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "X" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 94 Classifications: {'water': 94} Link IDs: {None: 93} Time building chain proxies: 23.87, per 1000 atoms: 0.38 Number of scatterers: 62387 At special positions: 0 Unit cell: (161.564, 161.564, 161.564, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Fe 24 26.01 S 480 16.00 O 12899 8.00 N 10080 7.00 C 38904 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: 19.14 Conformation dependent library (CDL) restraints added in 7.8 seconds 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13680 Finding SS restraints... Secondary structure from input PDB file: 360 helices and 24 sheets defined 43.5% alpha, 29.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.08 Creating SS restraints... Processing helix chain 'A' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU A 20 " --> pdb=" O ASP A 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY A 24 " --> pdb=" O LEU A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 26 through 35 Processing helix chain 'A' and resid 82 through 93 removed outlier: 3.789A pdb=" N HIS A 86 " --> pdb=" O ASN A 82 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 102 Processing helix chain 'A' and resid 103 through 105 No H-bonds generated for 'chain 'A' and resid 103 through 105' Processing helix chain 'A' and resid 132 through 143 Processing helix chain 'A' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE A 149 " --> pdb=" O ALA A 146 " (cutoff:3.500A) Processing helix chain 'A' and resid 172 through 187 Processing helix chain 'A' and resid 188 through 190 No H-bonds generated for 'chain 'A' and resid 188 through 190' Processing helix chain 'A' and resid 213 through 223 Processing helix chain 'A' and resid 237 through 241 Processing helix chain 'A' and resid 256 through 265 Processing helix chain 'A' and resid 265 through 270 Processing helix chain 'A' and resid 270 through 282 removed outlier: 3.791A pdb=" N ILE A 276 " --> pdb=" O GLU A 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS A 279 " --> pdb=" O GLN A 275 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL A 280 " --> pdb=" O ILE A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 301 through 308 Processing helix chain 'B' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU B 20 " --> pdb=" O ASP B 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY B 24 " --> pdb=" O LEU B 20 " (cutoff:3.500A) Processing helix chain 'B' and resid 26 through 35 Processing helix chain 'B' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS B 86 " --> pdb=" O ASN B 82 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 102 Processing helix chain 'B' and resid 103 through 105 No H-bonds generated for 'chain 'B' and resid 103 through 105' Processing helix chain 'B' and resid 132 through 143 Processing helix chain 'B' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE B 149 " --> pdb=" O ALA B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 172 through 187 Processing helix chain 'B' and resid 188 through 190 No H-bonds generated for 'chain 'B' and resid 188 through 190' Processing helix chain 'B' and resid 213 through 223 Processing helix chain 'B' and resid 237 through 241 Processing helix chain 'B' and resid 256 through 265 Processing helix chain 'B' and resid 265 through 270 Processing helix chain 'B' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE B 276 " --> pdb=" O GLU B 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS B 279 " --> pdb=" O GLN B 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL B 280 " --> pdb=" O ILE B 276 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 308 Processing helix chain 'C' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU C 20 " --> pdb=" O ASP C 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 26 through 35 Processing helix chain 'C' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS C 86 " --> pdb=" O ASN C 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 93 through 102 Processing helix chain 'C' and resid 103 through 105 No H-bonds generated for 'chain 'C' and resid 103 through 105' Processing helix chain 'C' and resid 132 through 143 Processing helix chain 'C' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE C 149 " --> pdb=" O ALA C 146 " (cutoff:3.500A) Processing helix chain 'C' and resid 172 through 187 Processing helix chain 'C' and resid 188 through 190 No H-bonds generated for 'chain 'C' and resid 188 through 190' Processing helix chain 'C' and resid 213 through 223 Processing helix chain 'C' and resid 237 through 241 Processing helix chain 'C' and resid 256 through 265 Processing helix chain 'C' and resid 265 through 270 Processing helix chain 'C' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE C 276 " --> pdb=" O GLU C 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS C 279 " --> pdb=" O GLN C 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL C 280 " --> pdb=" O ILE C 276 " (cutoff:3.500A) Processing helix chain 'C' and resid 301 through 308 Processing helix chain 'D' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU D 20 " --> pdb=" O ASP D 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY D 24 " --> pdb=" O LEU D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 35 Processing helix chain 'D' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS D 86 " --> pdb=" O ASN D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 93 through 102 Processing helix chain 'D' and resid 103 through 105 No H-bonds generated for 'chain 'D' and resid 103 through 105' Processing helix chain 'D' and resid 132 through 143 Processing helix chain 'D' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE D 149 " --> pdb=" O ALA D 146 " (cutoff:3.500A) Processing helix chain 'D' and resid 172 through 187 Processing helix chain 'D' and resid 188 through 190 No H-bonds generated for 'chain 'D' and resid 188 through 190' Processing helix chain 'D' and resid 213 through 223 Processing helix chain 'D' and resid 237 through 241 Processing helix chain 'D' and resid 256 through 265 Processing helix chain 'D' and resid 265 through 270 Processing helix chain 'D' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE D 276 " --> pdb=" O GLU D 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS D 279 " --> pdb=" O GLN D 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL D 280 " --> pdb=" O ILE D 276 " (cutoff:3.500A) Processing helix chain 'D' and resid 301 through 308 Processing helix chain 'E' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU E 20 " --> pdb=" O ASP E 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY E 24 " --> pdb=" O LEU E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 26 through 35 Processing helix chain 'E' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS E 86 " --> pdb=" O ASN E 82 " (cutoff:3.500A) Processing helix chain 'E' and resid 93 through 102 Processing helix chain 'E' and resid 103 through 105 No H-bonds generated for 'chain 'E' and resid 103 through 105' Processing helix chain 'E' and resid 132 through 143 Processing helix chain 'E' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE E 149 " --> pdb=" O ALA E 146 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 187 Processing helix chain 'E' and resid 188 through 190 No H-bonds generated for 'chain 'E' and resid 188 through 190' Processing helix chain 'E' and resid 213 through 223 Processing helix chain 'E' and resid 237 through 241 Processing helix chain 'E' and resid 256 through 265 Processing helix chain 'E' and resid 265 through 270 Processing helix chain 'E' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE E 276 " --> pdb=" O GLU E 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS E 279 " --> pdb=" O GLN E 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL E 280 " --> pdb=" O ILE E 276 " (cutoff:3.500A) Processing helix chain 'E' and resid 301 through 308 Processing helix chain 'F' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU F 20 " --> pdb=" O ASP F 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY F 24 " --> pdb=" O LEU F 20 " (cutoff:3.500A) Processing helix chain 'F' and resid 26 through 35 Processing helix chain 'F' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS F 86 " --> pdb=" O ASN F 82 " (cutoff:3.500A) Processing helix chain 'F' and resid 93 through 102 Processing helix chain 'F' and resid 103 through 105 No H-bonds generated for 'chain 'F' and resid 103 through 105' Processing helix chain 'F' and resid 132 through 143 Processing helix chain 'F' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE F 149 " --> pdb=" O ALA F 146 " (cutoff:3.500A) Processing helix chain 'F' and resid 172 through 187 Processing helix chain 'F' and resid 188 through 190 No H-bonds generated for 'chain 'F' and resid 188 through 190' Processing helix chain 'F' and resid 213 through 223 Processing helix chain 'F' and resid 237 through 241 Processing helix chain 'F' and resid 256 through 265 Processing helix chain 'F' and resid 265 through 270 Processing helix chain 'F' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE F 276 " --> pdb=" O GLU F 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS F 279 " --> pdb=" O GLN F 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL F 280 " --> pdb=" O ILE F 276 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 308 Processing helix chain 'G' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU G 20 " --> pdb=" O ASP G 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY G 24 " --> pdb=" O LEU G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 26 through 35 Processing helix chain 'G' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS G 86 " --> pdb=" O ASN G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 102 Processing helix chain 'G' and resid 103 through 105 No H-bonds generated for 'chain 'G' and resid 103 through 105' Processing helix chain 'G' and resid 132 through 143 Processing helix chain 'G' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE G 149 " --> pdb=" O ALA G 146 " (cutoff:3.500A) Processing helix chain 'G' and resid 172 through 187 Processing helix chain 'G' and resid 188 through 190 No H-bonds generated for 'chain 'G' and resid 188 through 190' Processing helix chain 'G' and resid 213 through 223 Processing helix chain 'G' and resid 237 through 241 Processing helix chain 'G' and resid 256 through 265 Processing helix chain 'G' and resid 265 through 270 Processing helix chain 'G' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE G 276 " --> pdb=" O GLU G 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS G 279 " --> pdb=" O GLN G 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL G 280 " --> pdb=" O ILE G 276 " (cutoff:3.500A) Processing helix chain 'G' and resid 301 through 308 Processing helix chain 'H' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU H 20 " --> pdb=" O ASP H 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY H 24 " --> pdb=" O LEU H 20 " (cutoff:3.500A) Processing helix chain 'H' and resid 26 through 35 Processing helix chain 'H' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS H 86 " --> pdb=" O ASN H 82 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 102 Processing helix chain 'H' and resid 103 through 105 No H-bonds generated for 'chain 'H' and resid 103 through 105' Processing helix chain 'H' and resid 132 through 143 Processing helix chain 'H' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE H 149 " --> pdb=" O ALA H 146 " (cutoff:3.500A) Processing helix chain 'H' and resid 172 through 187 Processing helix chain 'H' and resid 188 through 190 No H-bonds generated for 'chain 'H' and resid 188 through 190' Processing helix chain 'H' and resid 213 through 223 Processing helix chain 'H' and resid 237 through 241 Processing helix chain 'H' and resid 256 through 265 Processing helix chain 'H' and resid 265 through 270 Processing helix chain 'H' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE H 276 " --> pdb=" O GLU H 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS H 279 " --> pdb=" O GLN H 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL H 280 " --> pdb=" O ILE H 276 " (cutoff:3.500A) Processing helix chain 'H' and resid 301 through 308 Processing helix chain 'I' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU I 20 " --> pdb=" O ASP I 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY I 24 " --> pdb=" O LEU I 20 " (cutoff:3.500A) Processing helix chain 'I' and resid 26 through 35 Processing helix chain 'I' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS I 86 " --> pdb=" O ASN I 82 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 102 Processing helix chain 'I' and resid 103 through 105 No H-bonds generated for 'chain 'I' and resid 103 through 105' Processing helix chain 'I' and resid 132 through 143 Processing helix chain 'I' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE I 149 " --> pdb=" O ALA I 146 " (cutoff:3.500A) Processing helix chain 'I' and resid 172 through 187 Processing helix chain 'I' and resid 188 through 190 No H-bonds generated for 'chain 'I' and resid 188 through 190' Processing helix chain 'I' and resid 213 through 223 Processing helix chain 'I' and resid 237 through 241 Processing helix chain 'I' and resid 256 through 265 Processing helix chain 'I' and resid 265 through 270 Processing helix chain 'I' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE I 276 " --> pdb=" O GLU I 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS I 279 " --> pdb=" O GLN I 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL I 280 " --> pdb=" O ILE I 276 " (cutoff:3.500A) Processing helix chain 'I' and resid 301 through 308 Processing helix chain 'J' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU J 20 " --> pdb=" O ASP J 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY J 24 " --> pdb=" O LEU J 20 " (cutoff:3.500A) Processing helix chain 'J' and resid 26 through 35 Processing helix chain 'J' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS J 86 " --> pdb=" O ASN J 82 " (cutoff:3.500A) Processing helix chain 'J' and resid 93 through 102 Processing helix chain 'J' and resid 103 through 105 No H-bonds generated for 'chain 'J' and resid 103 through 105' Processing helix chain 'J' and resid 132 through 143 Processing helix chain 'J' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE J 149 " --> pdb=" O ALA J 146 " (cutoff:3.500A) Processing helix chain 'J' and resid 172 through 187 Processing helix chain 'J' and resid 188 through 190 No H-bonds generated for 'chain 'J' and resid 188 through 190' Processing helix chain 'J' and resid 213 through 223 Processing helix chain 'J' and resid 237 through 241 Processing helix chain 'J' and resid 256 through 265 Processing helix chain 'J' and resid 265 through 270 Processing helix chain 'J' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE J 276 " --> pdb=" O GLU J 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS J 279 " --> pdb=" O GLN J 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL J 280 " --> pdb=" O ILE J 276 " (cutoff:3.500A) Processing helix chain 'J' and resid 301 through 308 Processing helix chain 'K' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU K 20 " --> pdb=" O ASP K 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY K 24 " --> pdb=" O LEU K 20 " (cutoff:3.500A) Processing helix chain 'K' and resid 26 through 35 Processing helix chain 'K' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS K 86 " --> pdb=" O ASN K 82 " (cutoff:3.500A) Processing helix chain 'K' and resid 93 through 102 Processing helix chain 'K' and resid 103 through 105 No H-bonds generated for 'chain 'K' and resid 103 through 105' Processing helix chain 'K' and resid 132 through 143 Processing helix chain 'K' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE K 149 " --> pdb=" O ALA K 146 " (cutoff:3.500A) Processing helix chain 'K' and resid 172 through 187 Processing helix chain 'K' and resid 188 through 190 No H-bonds generated for 'chain 'K' and resid 188 through 190' Processing helix chain 'K' and resid 213 through 223 Processing helix chain 'K' and resid 237 through 241 Processing helix chain 'K' and resid 256 through 265 Processing helix chain 'K' and resid 265 through 270 Processing helix chain 'K' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE K 276 " --> pdb=" O GLU K 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS K 279 " --> pdb=" O GLN K 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL K 280 " --> pdb=" O ILE K 276 " (cutoff:3.500A) Processing helix chain 'K' and resid 301 through 308 Processing helix chain 'L' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU L 20 " --> pdb=" O ASP L 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY L 24 " --> pdb=" O LEU L 20 " (cutoff:3.500A) Processing helix chain 'L' and resid 26 through 35 Processing helix chain 'L' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS L 86 " --> pdb=" O ASN L 82 " (cutoff:3.500A) Processing helix chain 'L' and resid 93 through 102 Processing helix chain 'L' and resid 103 through 105 No H-bonds generated for 'chain 'L' and resid 103 through 105' Processing helix chain 'L' and resid 132 through 143 Processing helix chain 'L' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE L 149 " --> pdb=" O ALA L 146 " (cutoff:3.500A) Processing helix chain 'L' and resid 172 through 187 Processing helix chain 'L' and resid 188 through 190 No H-bonds generated for 'chain 'L' and resid 188 through 190' Processing helix chain 'L' and resid 213 through 223 Processing helix chain 'L' and resid 237 through 241 Processing helix chain 'L' and resid 256 through 265 Processing helix chain 'L' and resid 265 through 270 Processing helix chain 'L' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE L 276 " --> pdb=" O GLU L 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS L 279 " --> pdb=" O GLN L 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL L 280 " --> pdb=" O ILE L 276 " (cutoff:3.500A) Processing helix chain 'L' and resid 301 through 308 Processing helix chain 'M' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU M 20 " --> pdb=" O ASP M 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY M 24 " --> pdb=" O LEU M 20 " (cutoff:3.500A) Processing helix chain 'M' and resid 26 through 35 Processing helix chain 'M' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS M 86 " --> pdb=" O ASN M 82 " (cutoff:3.500A) Processing helix chain 'M' and resid 93 through 102 Processing helix chain 'M' and resid 103 through 105 No H-bonds generated for 'chain 'M' and resid 103 through 105' Processing helix chain 'M' and resid 132 through 143 Processing helix chain 'M' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE M 149 " --> pdb=" O ALA M 146 " (cutoff:3.500A) Processing helix chain 'M' and resid 172 through 187 Processing helix chain 'M' and resid 188 through 190 No H-bonds generated for 'chain 'M' and resid 188 through 190' Processing helix chain 'M' and resid 213 through 223 Processing helix chain 'M' and resid 237 through 241 Processing helix chain 'M' and resid 256 through 265 Processing helix chain 'M' and resid 265 through 270 Processing helix chain 'M' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE M 276 " --> pdb=" O GLU M 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS M 279 " --> pdb=" O GLN M 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL M 280 " --> pdb=" O ILE M 276 " (cutoff:3.500A) Processing helix chain 'M' and resid 301 through 308 Processing helix chain 'N' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU N 20 " --> pdb=" O ASP N 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY N 24 " --> pdb=" O LEU N 20 " (cutoff:3.500A) Processing helix chain 'N' and resid 26 through 35 Processing helix chain 'N' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS N 86 " --> pdb=" O ASN N 82 " (cutoff:3.500A) Processing helix chain 'N' and resid 93 through 102 Processing helix chain 'N' and resid 103 through 105 No H-bonds generated for 'chain 'N' and resid 103 through 105' Processing helix chain 'N' and resid 132 through 143 Processing helix chain 'N' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE N 149 " --> pdb=" O ALA N 146 " (cutoff:3.500A) Processing helix chain 'N' and resid 172 through 187 Processing helix chain 'N' and resid 188 through 190 No H-bonds generated for 'chain 'N' and resid 188 through 190' Processing helix chain 'N' and resid 213 through 223 Processing helix chain 'N' and resid 237 through 241 Processing helix chain 'N' and resid 256 through 265 Processing helix chain 'N' and resid 265 through 270 Processing helix chain 'N' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE N 276 " --> pdb=" O GLU N 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS N 279 " --> pdb=" O GLN N 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL N 280 " --> pdb=" O ILE N 276 " (cutoff:3.500A) Processing helix chain 'N' and resid 301 through 308 Processing helix chain 'O' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU O 20 " --> pdb=" O ASP O 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY O 24 " --> pdb=" O LEU O 20 " (cutoff:3.500A) Processing helix chain 'O' and resid 26 through 35 Processing helix chain 'O' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS O 86 " --> pdb=" O ASN O 82 " (cutoff:3.500A) Processing helix chain 'O' and resid 93 through 102 Processing helix chain 'O' and resid 103 through 105 No H-bonds generated for 'chain 'O' and resid 103 through 105' Processing helix chain 'O' and resid 132 through 143 Processing helix chain 'O' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE O 149 " --> pdb=" O ALA O 146 " (cutoff:3.500A) Processing helix chain 'O' and resid 172 through 187 Processing helix chain 'O' and resid 188 through 190 No H-bonds generated for 'chain 'O' and resid 188 through 190' Processing helix chain 'O' and resid 213 through 223 Processing helix chain 'O' and resid 237 through 241 Processing helix chain 'O' and resid 256 through 265 Processing helix chain 'O' and resid 265 through 270 Processing helix chain 'O' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE O 276 " --> pdb=" O GLU O 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS O 279 " --> pdb=" O GLN O 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL O 280 " --> pdb=" O ILE O 276 " (cutoff:3.500A) Processing helix chain 'O' and resid 301 through 308 Processing helix chain 'P' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU P 20 " --> pdb=" O ASP P 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY P 24 " --> pdb=" O LEU P 20 " (cutoff:3.500A) Processing helix chain 'P' and resid 26 through 35 Processing helix chain 'P' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS P 86 " --> pdb=" O ASN P 82 " (cutoff:3.500A) Processing helix chain 'P' and resid 93 through 102 Processing helix chain 'P' and resid 103 through 105 No H-bonds generated for 'chain 'P' and resid 103 through 105' Processing helix chain 'P' and resid 132 through 143 Processing helix chain 'P' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE P 149 " --> pdb=" O ALA P 146 " (cutoff:3.500A) Processing helix chain 'P' and resid 172 through 187 Processing helix chain 'P' and resid 188 through 190 No H-bonds generated for 'chain 'P' and resid 188 through 190' Processing helix chain 'P' and resid 213 through 223 Processing helix chain 'P' and resid 237 through 241 Processing helix chain 'P' and resid 256 through 265 Processing helix chain 'P' and resid 265 through 270 Processing helix chain 'P' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE P 276 " --> pdb=" O GLU P 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS P 279 " --> pdb=" O GLN P 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL P 280 " --> pdb=" O ILE P 276 " (cutoff:3.500A) Processing helix chain 'P' and resid 301 through 308 Processing helix chain 'Q' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU Q 20 " --> pdb=" O ASP Q 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY Q 24 " --> pdb=" O LEU Q 20 " (cutoff:3.500A) Processing helix chain 'Q' and resid 26 through 35 Processing helix chain 'Q' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) Processing helix chain 'Q' and resid 93 through 102 Processing helix chain 'Q' and resid 103 through 105 No H-bonds generated for 'chain 'Q' and resid 103 through 105' Processing helix chain 'Q' and resid 132 through 143 Processing helix chain 'Q' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE Q 149 " --> pdb=" O ALA Q 146 " (cutoff:3.500A) Processing helix chain 'Q' and resid 172 through 187 Processing helix chain 'Q' and resid 188 through 190 No H-bonds generated for 'chain 'Q' and resid 188 through 190' Processing helix chain 'Q' and resid 213 through 223 Processing helix chain 'Q' and resid 237 through 241 Processing helix chain 'Q' and resid 256 through 265 Processing helix chain 'Q' and resid 265 through 270 Processing helix chain 'Q' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE Q 276 " --> pdb=" O GLU Q 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS Q 279 " --> pdb=" O GLN Q 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL Q 280 " --> pdb=" O ILE Q 276 " (cutoff:3.500A) Processing helix chain 'Q' and resid 301 through 308 Processing helix chain 'R' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU R 20 " --> pdb=" O ASP R 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY R 24 " --> pdb=" O LEU R 20 " (cutoff:3.500A) Processing helix chain 'R' and resid 26 through 35 Processing helix chain 'R' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS R 86 " --> pdb=" O ASN R 82 " (cutoff:3.500A) Processing helix chain 'R' and resid 93 through 102 Processing helix chain 'R' and resid 103 through 105 No H-bonds generated for 'chain 'R' and resid 103 through 105' Processing helix chain 'R' and resid 132 through 143 Processing helix chain 'R' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE R 149 " --> pdb=" O ALA R 146 " (cutoff:3.500A) Processing helix chain 'R' and resid 172 through 187 Processing helix chain 'R' and resid 188 through 190 No H-bonds generated for 'chain 'R' and resid 188 through 190' Processing helix chain 'R' and resid 213 through 223 Processing helix chain 'R' and resid 237 through 241 Processing helix chain 'R' and resid 256 through 265 Processing helix chain 'R' and resid 265 through 270 Processing helix chain 'R' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE R 276 " --> pdb=" O GLU R 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS R 279 " --> pdb=" O GLN R 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL R 280 " --> pdb=" O ILE R 276 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 308 Processing helix chain 'S' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU S 20 " --> pdb=" O ASP S 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY S 24 " --> pdb=" O LEU S 20 " (cutoff:3.500A) Processing helix chain 'S' and resid 26 through 35 Processing helix chain 'S' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS S 86 " --> pdb=" O ASN S 82 " (cutoff:3.500A) Processing helix chain 'S' and resid 93 through 102 Processing helix chain 'S' and resid 103 through 105 No H-bonds generated for 'chain 'S' and resid 103 through 105' Processing helix chain 'S' and resid 132 through 143 Processing helix chain 'S' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE S 149 " --> pdb=" O ALA S 146 " (cutoff:3.500A) Processing helix chain 'S' and resid 172 through 187 Processing helix chain 'S' and resid 188 through 190 No H-bonds generated for 'chain 'S' and resid 188 through 190' Processing helix chain 'S' and resid 213 through 223 Processing helix chain 'S' and resid 237 through 241 Processing helix chain 'S' and resid 256 through 265 Processing helix chain 'S' and resid 265 through 270 Processing helix chain 'S' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE S 276 " --> pdb=" O GLU S 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS S 279 " --> pdb=" O GLN S 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL S 280 " --> pdb=" O ILE S 276 " (cutoff:3.500A) Processing helix chain 'S' and resid 301 through 308 Processing helix chain 'T' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU T 20 " --> pdb=" O ASP T 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY T 24 " --> pdb=" O LEU T 20 " (cutoff:3.500A) Processing helix chain 'T' and resid 26 through 35 Processing helix chain 'T' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS T 86 " --> pdb=" O ASN T 82 " (cutoff:3.500A) Processing helix chain 'T' and resid 93 through 102 Processing helix chain 'T' and resid 103 through 105 No H-bonds generated for 'chain 'T' and resid 103 through 105' Processing helix chain 'T' and resid 132 through 143 Processing helix chain 'T' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE T 149 " --> pdb=" O ALA T 146 " (cutoff:3.500A) Processing helix chain 'T' and resid 172 through 187 Processing helix chain 'T' and resid 188 through 190 No H-bonds generated for 'chain 'T' and resid 188 through 190' Processing helix chain 'T' and resid 213 through 223 Processing helix chain 'T' and resid 237 through 241 Processing helix chain 'T' and resid 256 through 265 Processing helix chain 'T' and resid 265 through 270 Processing helix chain 'T' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE T 276 " --> pdb=" O GLU T 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS T 279 " --> pdb=" O GLN T 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL T 280 " --> pdb=" O ILE T 276 " (cutoff:3.500A) Processing helix chain 'T' and resid 301 through 308 Processing helix chain 'U' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU U 20 " --> pdb=" O ASP U 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY U 24 " --> pdb=" O LEU U 20 " (cutoff:3.500A) Processing helix chain 'U' and resid 26 through 35 Processing helix chain 'U' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS U 86 " --> pdb=" O ASN U 82 " (cutoff:3.500A) Processing helix chain 'U' and resid 93 through 102 Processing helix chain 'U' and resid 103 through 105 No H-bonds generated for 'chain 'U' and resid 103 through 105' Processing helix chain 'U' and resid 132 through 143 Processing helix chain 'U' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE U 149 " --> pdb=" O ALA U 146 " (cutoff:3.500A) Processing helix chain 'U' and resid 172 through 187 Processing helix chain 'U' and resid 188 through 190 No H-bonds generated for 'chain 'U' and resid 188 through 190' Processing helix chain 'U' and resid 213 through 223 Processing helix chain 'U' and resid 237 through 241 Processing helix chain 'U' and resid 256 through 265 Processing helix chain 'U' and resid 265 through 270 Processing helix chain 'U' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE U 276 " --> pdb=" O GLU U 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS U 279 " --> pdb=" O GLN U 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL U 280 " --> pdb=" O ILE U 276 " (cutoff:3.500A) Processing helix chain 'U' and resid 301 through 308 Processing helix chain 'V' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU V 20 " --> pdb=" O ASP V 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 26 through 35 Processing helix chain 'V' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS V 86 " --> pdb=" O ASN V 82 " (cutoff:3.500A) Processing helix chain 'V' and resid 93 through 102 Processing helix chain 'V' and resid 103 through 105 No H-bonds generated for 'chain 'V' and resid 103 through 105' Processing helix chain 'V' and resid 132 through 143 Processing helix chain 'V' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE V 149 " --> pdb=" O ALA V 146 " (cutoff:3.500A) Processing helix chain 'V' and resid 172 through 187 Processing helix chain 'V' and resid 188 through 190 No H-bonds generated for 'chain 'V' and resid 188 through 190' Processing helix chain 'V' and resid 213 through 223 Processing helix chain 'V' and resid 237 through 241 Processing helix chain 'V' and resid 256 through 265 Processing helix chain 'V' and resid 265 through 270 Processing helix chain 'V' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE V 276 " --> pdb=" O GLU V 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS V 279 " --> pdb=" O GLN V 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL V 280 " --> pdb=" O ILE V 276 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 308 Processing helix chain 'W' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU W 20 " --> pdb=" O ASP W 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY W 24 " --> pdb=" O LEU W 20 " (cutoff:3.500A) Processing helix chain 'W' and resid 26 through 35 Processing helix chain 'W' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS W 86 " --> pdb=" O ASN W 82 " (cutoff:3.500A) Processing helix chain 'W' and resid 93 through 102 Processing helix chain 'W' and resid 103 through 105 No H-bonds generated for 'chain 'W' and resid 103 through 105' Processing helix chain 'W' and resid 132 through 143 Processing helix chain 'W' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE W 149 " --> pdb=" O ALA W 146 " (cutoff:3.500A) Processing helix chain 'W' and resid 172 through 187 Processing helix chain 'W' and resid 188 through 190 No H-bonds generated for 'chain 'W' and resid 188 through 190' Processing helix chain 'W' and resid 213 through 223 Processing helix chain 'W' and resid 237 through 241 Processing helix chain 'W' and resid 256 through 265 Processing helix chain 'W' and resid 265 through 270 Processing helix chain 'W' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE W 276 " --> pdb=" O GLU W 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS W 279 " --> pdb=" O GLN W 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL W 280 " --> pdb=" O ILE W 276 " (cutoff:3.500A) Processing helix chain 'W' and resid 301 through 308 Processing helix chain 'X' and resid 16 through 26 removed outlier: 3.592A pdb=" N LEU X 20 " --> pdb=" O ASP X 16 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY X 24 " --> pdb=" O LEU X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 26 through 35 Processing helix chain 'X' and resid 82 through 93 removed outlier: 3.788A pdb=" N HIS X 86 " --> pdb=" O ASN X 82 " (cutoff:3.500A) Processing helix chain 'X' and resid 93 through 102 Processing helix chain 'X' and resid 103 through 105 No H-bonds generated for 'chain 'X' and resid 103 through 105' Processing helix chain 'X' and resid 132 through 143 Processing helix chain 'X' and resid 145 through 149 removed outlier: 3.507A pdb=" N ILE X 149 " --> pdb=" O ALA X 146 " (cutoff:3.500A) Processing helix chain 'X' and resid 172 through 187 Processing helix chain 'X' and resid 188 through 190 No H-bonds generated for 'chain 'X' and resid 188 through 190' Processing helix chain 'X' and resid 213 through 223 Processing helix chain 'X' and resid 237 through 241 Processing helix chain 'X' and resid 256 through 265 Processing helix chain 'X' and resid 265 through 270 Processing helix chain 'X' and resid 270 through 282 removed outlier: 3.792A pdb=" N ILE X 276 " --> pdb=" O GLU X 272 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS X 279 " --> pdb=" O GLN X 275 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL X 280 " --> pdb=" O ILE X 276 " (cutoff:3.500A) Processing helix chain 'X' and resid 301 through 308 Processing sheet with id=AA1, first strand: chain 'A' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU A 12 " --> pdb=" O ILE A 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY A 111 " --> pdb=" O MET A 10 " (cutoff:3.500A) removed outlier: 8.629A pdb=" N MET A 10 " --> pdb=" O GLY A 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR A 113 " --> pdb=" O ILE A 8 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N ILE A 8 " --> pdb=" O TYR A 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY A 203 " --> pdb=" O LEU A 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU A 118 " --> pdb=" O GLU A 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU A 201 " --> pdb=" O GLU A 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL A 120 " --> pdb=" O LEU A 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU A 199 " --> pdb=" O VAL A 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA A 122 " --> pdb=" O MET A 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET A 197 " --> pdb=" O ALA A 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY A 195 " --> pdb=" O GLU A 253 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N ARG A 247 " --> pdb=" O GLU A 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE A 167 " --> pdb=" O GLY A 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY A 287 " --> pdb=" O ILE A 167 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N ARG A 291 " --> pdb=" O VAL A 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL A 51 " --> pdb=" O ARG A 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU A 293 " --> pdb=" O ILE A 49 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N ILE A 49 " --> pdb=" O LEU A 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL A 47 " --> pdb=" O PRO A 295 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N MET A 297 " --> pdb=" O ASN A 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY A 42 " --> pdb=" O PHE A 79 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N MET A 73 " --> pdb=" O GLN A 48 " (cutoff:3.500A) removed outlier: 8.721A pdb=" N GLY A 50 " --> pdb=" O SER A 71 " (cutoff:3.500A) removed outlier: 12.384A pdb=" N SER A 71 " --> pdb=" O GLY A 50 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU B 12 " --> pdb=" O ILE B 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY B 111 " --> pdb=" O MET B 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET B 10 " --> pdb=" O GLY B 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR B 113 " --> pdb=" O ILE B 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE B 8 " --> pdb=" O TYR B 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY B 203 " --> pdb=" O LEU B 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU B 118 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU B 201 " --> pdb=" O GLU B 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL B 120 " --> pdb=" O LEU B 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU B 199 " --> pdb=" O VAL B 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA B 122 " --> pdb=" O MET B 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET B 197 " --> pdb=" O ALA B 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY B 195 " --> pdb=" O GLU B 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG B 247 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE B 167 " --> pdb=" O GLY B 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY B 287 " --> pdb=" O ILE B 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG B 291 " --> pdb=" O VAL B 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL B 51 " --> pdb=" O ARG B 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU B 293 " --> pdb=" O ILE B 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE B 49 " --> pdb=" O LEU B 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL B 47 " --> pdb=" O PRO B 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET B 297 " --> pdb=" O ASN B 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY B 42 " --> pdb=" O PHE B 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET B 73 " --> pdb=" O GLN B 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY B 50 " --> pdb=" O SER B 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER B 71 " --> pdb=" O GLY B 50 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU C 12 " --> pdb=" O ILE C 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY C 111 " --> pdb=" O MET C 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET C 10 " --> pdb=" O GLY C 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR C 113 " --> pdb=" O ILE C 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE C 8 " --> pdb=" O TYR C 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY C 203 " --> pdb=" O LEU C 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU C 118 " --> pdb=" O GLU C 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU C 201 " --> pdb=" O GLU C 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL C 120 " --> pdb=" O LEU C 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU C 199 " --> pdb=" O VAL C 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA C 122 " --> pdb=" O MET C 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET C 197 " --> pdb=" O ALA C 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY C 195 " --> pdb=" O GLU C 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG C 247 " --> pdb=" O GLU C 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE C 167 " --> pdb=" O GLY C 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY C 287 " --> pdb=" O ILE C 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG C 291 " --> pdb=" O VAL C 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL C 51 " --> pdb=" O ARG C 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU C 293 " --> pdb=" O ILE C 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE C 49 " --> pdb=" O LEU C 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL C 47 " --> pdb=" O PRO C 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET C 297 " --> pdb=" O ASN C 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY C 42 " --> pdb=" O PHE C 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET C 73 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY C 50 " --> pdb=" O SER C 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER C 71 " --> pdb=" O GLY C 50 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU D 12 " --> pdb=" O ILE D 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY D 111 " --> pdb=" O MET D 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET D 10 " --> pdb=" O GLY D 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR D 113 " --> pdb=" O ILE D 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE D 8 " --> pdb=" O TYR D 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY D 203 " --> pdb=" O LEU D 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU D 118 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU D 201 " --> pdb=" O GLU D 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL D 120 " --> pdb=" O LEU D 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU D 199 " --> pdb=" O VAL D 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA D 122 " --> pdb=" O MET D 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET D 197 " --> pdb=" O ALA D 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY D 195 " --> pdb=" O GLU D 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG D 247 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE D 167 " --> pdb=" O GLY D 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY D 287 " --> pdb=" O ILE D 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG D 291 " --> pdb=" O VAL D 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL D 51 " --> pdb=" O ARG D 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU D 293 " --> pdb=" O ILE D 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE D 49 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL D 47 " --> pdb=" O PRO D 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET D 297 " --> pdb=" O ASN D 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY D 42 " --> pdb=" O PHE D 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET D 73 " --> pdb=" O GLN D 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY D 50 " --> pdb=" O SER D 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER D 71 " --> pdb=" O GLY D 50 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU E 12 " --> pdb=" O ILE E 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY E 111 " --> pdb=" O MET E 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET E 10 " --> pdb=" O GLY E 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR E 113 " --> pdb=" O ILE E 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE E 8 " --> pdb=" O TYR E 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY E 203 " --> pdb=" O LEU E 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU E 118 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU E 201 " --> pdb=" O GLU E 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL E 120 " --> pdb=" O LEU E 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU E 199 " --> pdb=" O VAL E 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA E 122 " --> pdb=" O MET E 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET E 197 " --> pdb=" O ALA E 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY E 195 " --> pdb=" O GLU E 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG E 247 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE E 167 " --> pdb=" O GLY E 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY E 287 " --> pdb=" O ILE E 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG E 291 " --> pdb=" O VAL E 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL E 51 " --> pdb=" O ARG E 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU E 293 " --> pdb=" O ILE E 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE E 49 " --> pdb=" O LEU E 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL E 47 " --> pdb=" O PRO E 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET E 297 " --> pdb=" O ASN E 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY E 42 " --> pdb=" O PHE E 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET E 73 " --> pdb=" O GLN E 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY E 50 " --> pdb=" O SER E 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER E 71 " --> pdb=" O GLY E 50 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU F 12 " --> pdb=" O ILE F 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY F 111 " --> pdb=" O MET F 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET F 10 " --> pdb=" O GLY F 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR F 113 " --> pdb=" O ILE F 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE F 8 " --> pdb=" O TYR F 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY F 203 " --> pdb=" O LEU F 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU F 118 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU F 201 " --> pdb=" O GLU F 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL F 120 " --> pdb=" O LEU F 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU F 199 " --> pdb=" O VAL F 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA F 122 " --> pdb=" O MET F 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET F 197 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY F 195 " --> pdb=" O GLU F 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG F 247 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE F 167 " --> pdb=" O GLY F 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY F 287 " --> pdb=" O ILE F 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG F 291 " --> pdb=" O VAL F 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL F 51 " --> pdb=" O ARG F 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU F 293 " --> pdb=" O ILE F 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE F 49 " --> pdb=" O LEU F 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL F 47 " --> pdb=" O PRO F 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET F 297 " --> pdb=" O ASN F 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY F 42 " --> pdb=" O PHE F 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET F 73 " --> pdb=" O GLN F 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY F 50 " --> pdb=" O SER F 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER F 71 " --> pdb=" O GLY F 50 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU G 12 " --> pdb=" O ILE G 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY G 111 " --> pdb=" O MET G 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET G 10 " --> pdb=" O GLY G 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR G 113 " --> pdb=" O ILE G 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE G 8 " --> pdb=" O TYR G 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY G 203 " --> pdb=" O LEU G 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU G 118 " --> pdb=" O GLU G 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU G 201 " --> pdb=" O GLU G 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL G 120 " --> pdb=" O LEU G 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU G 199 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA G 122 " --> pdb=" O MET G 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET G 197 " --> pdb=" O ALA G 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY G 195 " --> pdb=" O GLU G 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG G 247 " --> pdb=" O GLU G 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE G 167 " --> pdb=" O GLY G 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY G 287 " --> pdb=" O ILE G 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG G 291 " --> pdb=" O VAL G 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL G 51 " --> pdb=" O ARG G 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU G 293 " --> pdb=" O ILE G 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE G 49 " --> pdb=" O LEU G 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL G 47 " --> pdb=" O PRO G 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET G 297 " --> pdb=" O ASN G 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY G 42 " --> pdb=" O PHE G 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET G 73 " --> pdb=" O GLN G 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY G 50 " --> pdb=" O SER G 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER G 71 " --> pdb=" O GLY G 50 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU H 12 " --> pdb=" O ILE H 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY H 111 " --> pdb=" O MET H 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET H 10 " --> pdb=" O GLY H 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR H 113 " --> pdb=" O ILE H 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE H 8 " --> pdb=" O TYR H 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY H 203 " --> pdb=" O LEU H 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU H 118 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU H 201 " --> pdb=" O GLU H 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL H 120 " --> pdb=" O LEU H 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU H 199 " --> pdb=" O VAL H 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA H 122 " --> pdb=" O MET H 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET H 197 " --> pdb=" O ALA H 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY H 195 " --> pdb=" O GLU H 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG H 247 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE H 167 " --> pdb=" O GLY H 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY H 287 " --> pdb=" O ILE H 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG H 291 " --> pdb=" O VAL H 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL H 51 " --> pdb=" O ARG H 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU H 293 " --> pdb=" O ILE H 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE H 49 " --> pdb=" O LEU H 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL H 47 " --> pdb=" O PRO H 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET H 297 " --> pdb=" O ASN H 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY H 42 " --> pdb=" O PHE H 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET H 73 " --> pdb=" O GLN H 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY H 50 " --> pdb=" O SER H 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER H 71 " --> pdb=" O GLY H 50 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU I 12 " --> pdb=" O ILE I 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY I 111 " --> pdb=" O MET I 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET I 10 " --> pdb=" O GLY I 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR I 113 " --> pdb=" O ILE I 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE I 8 " --> pdb=" O TYR I 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY I 203 " --> pdb=" O LEU I 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU I 118 " --> pdb=" O GLU I 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU I 201 " --> pdb=" O GLU I 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL I 120 " --> pdb=" O LEU I 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU I 199 " --> pdb=" O VAL I 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA I 122 " --> pdb=" O MET I 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET I 197 " --> pdb=" O ALA I 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY I 195 " --> pdb=" O GLU I 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG I 247 " --> pdb=" O GLU I 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE I 167 " --> pdb=" O GLY I 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY I 287 " --> pdb=" O ILE I 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG I 291 " --> pdb=" O VAL I 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL I 51 " --> pdb=" O ARG I 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU I 293 " --> pdb=" O ILE I 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE I 49 " --> pdb=" O LEU I 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL I 47 " --> pdb=" O PRO I 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET I 297 " --> pdb=" O ASN I 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY I 42 " --> pdb=" O PHE I 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET I 73 " --> pdb=" O GLN I 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY I 50 " --> pdb=" O SER I 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER I 71 " --> pdb=" O GLY I 50 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU J 12 " --> pdb=" O ILE J 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY J 111 " --> pdb=" O MET J 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET J 10 " --> pdb=" O GLY J 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR J 113 " --> pdb=" O ILE J 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE J 8 " --> pdb=" O TYR J 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY J 203 " --> pdb=" O LEU J 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU J 118 " --> pdb=" O GLU J 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU J 201 " --> pdb=" O GLU J 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL J 120 " --> pdb=" O LEU J 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU J 199 " --> pdb=" O VAL J 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA J 122 " --> pdb=" O MET J 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET J 197 " --> pdb=" O ALA J 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY J 195 " --> pdb=" O GLU J 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG J 247 " --> pdb=" O GLU J 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE J 167 " --> pdb=" O GLY J 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY J 287 " --> pdb=" O ILE J 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG J 291 " --> pdb=" O VAL J 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL J 51 " --> pdb=" O ARG J 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU J 293 " --> pdb=" O ILE J 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE J 49 " --> pdb=" O LEU J 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL J 47 " --> pdb=" O PRO J 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET J 297 " --> pdb=" O ASN J 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY J 42 " --> pdb=" O PHE J 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET J 73 " --> pdb=" O GLN J 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY J 50 " --> pdb=" O SER J 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER J 71 " --> pdb=" O GLY J 50 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'K' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU K 12 " --> pdb=" O ILE K 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY K 111 " --> pdb=" O MET K 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET K 10 " --> pdb=" O GLY K 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR K 113 " --> pdb=" O ILE K 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE K 8 " --> pdb=" O TYR K 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY K 203 " --> pdb=" O LEU K 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU K 118 " --> pdb=" O GLU K 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU K 201 " --> pdb=" O GLU K 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL K 120 " --> pdb=" O LEU K 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU K 199 " --> pdb=" O VAL K 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA K 122 " --> pdb=" O MET K 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET K 197 " --> pdb=" O ALA K 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY K 195 " --> pdb=" O GLU K 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG K 247 " --> pdb=" O GLU K 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE K 167 " --> pdb=" O GLY K 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY K 287 " --> pdb=" O ILE K 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG K 291 " --> pdb=" O VAL K 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL K 51 " --> pdb=" O ARG K 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU K 293 " --> pdb=" O ILE K 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE K 49 " --> pdb=" O LEU K 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL K 47 " --> pdb=" O PRO K 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET K 297 " --> pdb=" O ASN K 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY K 42 " --> pdb=" O PHE K 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET K 73 " --> pdb=" O GLN K 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY K 50 " --> pdb=" O SER K 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER K 71 " --> pdb=" O GLY K 50 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU L 12 " --> pdb=" O ILE L 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY L 111 " --> pdb=" O MET L 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET L 10 " --> pdb=" O GLY L 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR L 113 " --> pdb=" O ILE L 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE L 8 " --> pdb=" O TYR L 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY L 203 " --> pdb=" O LEU L 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU L 118 " --> pdb=" O GLU L 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU L 201 " --> pdb=" O GLU L 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL L 120 " --> pdb=" O LEU L 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU L 199 " --> pdb=" O VAL L 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA L 122 " --> pdb=" O MET L 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET L 197 " --> pdb=" O ALA L 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY L 195 " --> pdb=" O GLU L 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG L 247 " --> pdb=" O GLU L 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE L 167 " --> pdb=" O GLY L 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY L 287 " --> pdb=" O ILE L 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG L 291 " --> pdb=" O VAL L 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL L 51 " --> pdb=" O ARG L 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU L 293 " --> pdb=" O ILE L 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE L 49 " --> pdb=" O LEU L 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL L 47 " --> pdb=" O PRO L 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET L 297 " --> pdb=" O ASN L 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY L 42 " --> pdb=" O PHE L 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET L 73 " --> pdb=" O GLN L 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY L 50 " --> pdb=" O SER L 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER L 71 " --> pdb=" O GLY L 50 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU M 12 " --> pdb=" O ILE M 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY M 111 " --> pdb=" O MET M 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET M 10 " --> pdb=" O GLY M 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR M 113 " --> pdb=" O ILE M 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE M 8 " --> pdb=" O TYR M 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY M 203 " --> pdb=" O LEU M 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU M 118 " --> pdb=" O GLU M 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU M 201 " --> pdb=" O GLU M 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL M 120 " --> pdb=" O LEU M 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU M 199 " --> pdb=" O VAL M 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA M 122 " --> pdb=" O MET M 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET M 197 " --> pdb=" O ALA M 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY M 195 " --> pdb=" O GLU M 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG M 247 " --> pdb=" O GLU M 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE M 167 " --> pdb=" O GLY M 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY M 287 " --> pdb=" O ILE M 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG M 291 " --> pdb=" O VAL M 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL M 51 " --> pdb=" O ARG M 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU M 293 " --> pdb=" O ILE M 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE M 49 " --> pdb=" O LEU M 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL M 47 " --> pdb=" O PRO M 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET M 297 " --> pdb=" O ASN M 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY M 42 " --> pdb=" O PHE M 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET M 73 " --> pdb=" O GLN M 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY M 50 " --> pdb=" O SER M 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER M 71 " --> pdb=" O GLY M 50 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU N 12 " --> pdb=" O ILE N 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY N 111 " --> pdb=" O MET N 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET N 10 " --> pdb=" O GLY N 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR N 113 " --> pdb=" O ILE N 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE N 8 " --> pdb=" O TYR N 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY N 203 " --> pdb=" O LEU N 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU N 118 " --> pdb=" O GLU N 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU N 201 " --> pdb=" O GLU N 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL N 120 " --> pdb=" O LEU N 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU N 199 " --> pdb=" O VAL N 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA N 122 " --> pdb=" O MET N 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET N 197 " --> pdb=" O ALA N 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY N 195 " --> pdb=" O GLU N 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG N 247 " --> pdb=" O GLU N 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE N 167 " --> pdb=" O GLY N 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY N 287 " --> pdb=" O ILE N 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG N 291 " --> pdb=" O VAL N 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL N 51 " --> pdb=" O ARG N 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU N 293 " --> pdb=" O ILE N 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE N 49 " --> pdb=" O LEU N 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL N 47 " --> pdb=" O PRO N 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET N 297 " --> pdb=" O ASN N 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY N 42 " --> pdb=" O PHE N 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET N 73 " --> pdb=" O GLN N 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY N 50 " --> pdb=" O SER N 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER N 71 " --> pdb=" O GLY N 50 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU O 12 " --> pdb=" O ILE O 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY O 111 " --> pdb=" O MET O 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET O 10 " --> pdb=" O GLY O 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR O 113 " --> pdb=" O ILE O 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE O 8 " --> pdb=" O TYR O 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY O 203 " --> pdb=" O LEU O 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU O 118 " --> pdb=" O GLU O 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU O 201 " --> pdb=" O GLU O 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL O 120 " --> pdb=" O LEU O 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU O 199 " --> pdb=" O VAL O 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA O 122 " --> pdb=" O MET O 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET O 197 " --> pdb=" O ALA O 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY O 195 " --> pdb=" O GLU O 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG O 247 " --> pdb=" O GLU O 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE O 167 " --> pdb=" O GLY O 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY O 287 " --> pdb=" O ILE O 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG O 291 " --> pdb=" O VAL O 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL O 51 " --> pdb=" O ARG O 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU O 293 " --> pdb=" O ILE O 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE O 49 " --> pdb=" O LEU O 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL O 47 " --> pdb=" O PRO O 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET O 297 " --> pdb=" O ASN O 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY O 42 " --> pdb=" O PHE O 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET O 73 " --> pdb=" O GLN O 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY O 50 " --> pdb=" O SER O 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER O 71 " --> pdb=" O GLY O 50 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU P 12 " --> pdb=" O ILE P 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY P 111 " --> pdb=" O MET P 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET P 10 " --> pdb=" O GLY P 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR P 113 " --> pdb=" O ILE P 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE P 8 " --> pdb=" O TYR P 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY P 203 " --> pdb=" O LEU P 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU P 118 " --> pdb=" O GLU P 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU P 201 " --> pdb=" O GLU P 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL P 120 " --> pdb=" O LEU P 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU P 199 " --> pdb=" O VAL P 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA P 122 " --> pdb=" O MET P 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET P 197 " --> pdb=" O ALA P 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY P 195 " --> pdb=" O GLU P 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG P 247 " --> pdb=" O GLU P 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE P 167 " --> pdb=" O GLY P 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY P 287 " --> pdb=" O ILE P 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG P 291 " --> pdb=" O VAL P 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL P 51 " --> pdb=" O ARG P 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU P 293 " --> pdb=" O ILE P 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE P 49 " --> pdb=" O LEU P 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL P 47 " --> pdb=" O PRO P 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET P 297 " --> pdb=" O ASN P 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY P 42 " --> pdb=" O PHE P 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET P 73 " --> pdb=" O GLN P 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY P 50 " --> pdb=" O SER P 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER P 71 " --> pdb=" O GLY P 50 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'Q' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU Q 12 " --> pdb=" O ILE Q 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY Q 111 " --> pdb=" O MET Q 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET Q 10 " --> pdb=" O GLY Q 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR Q 113 " --> pdb=" O ILE Q 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE Q 8 " --> pdb=" O TYR Q 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY Q 203 " --> pdb=" O LEU Q 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU Q 118 " --> pdb=" O GLU Q 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU Q 201 " --> pdb=" O GLU Q 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL Q 120 " --> pdb=" O LEU Q 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU Q 199 " --> pdb=" O VAL Q 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA Q 122 " --> pdb=" O MET Q 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET Q 197 " --> pdb=" O ALA Q 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY Q 195 " --> pdb=" O GLU Q 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG Q 247 " --> pdb=" O GLU Q 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE Q 167 " --> pdb=" O GLY Q 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY Q 287 " --> pdb=" O ILE Q 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG Q 291 " --> pdb=" O VAL Q 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL Q 51 " --> pdb=" O ARG Q 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU Q 293 " --> pdb=" O ILE Q 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE Q 49 " --> pdb=" O LEU Q 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL Q 47 " --> pdb=" O PRO Q 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET Q 297 " --> pdb=" O ASN Q 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY Q 42 " --> pdb=" O PHE Q 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET Q 73 " --> pdb=" O GLN Q 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY Q 50 " --> pdb=" O SER Q 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER Q 71 " --> pdb=" O GLY Q 50 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'R' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU R 12 " --> pdb=" O ILE R 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY R 111 " --> pdb=" O MET R 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET R 10 " --> pdb=" O GLY R 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR R 113 " --> pdb=" O ILE R 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE R 8 " --> pdb=" O TYR R 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY R 203 " --> pdb=" O LEU R 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU R 118 " --> pdb=" O GLU R 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU R 201 " --> pdb=" O GLU R 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL R 120 " --> pdb=" O LEU R 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU R 199 " --> pdb=" O VAL R 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA R 122 " --> pdb=" O MET R 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET R 197 " --> pdb=" O ALA R 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY R 195 " --> pdb=" O GLU R 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG R 247 " --> pdb=" O GLU R 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE R 167 " --> pdb=" O GLY R 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY R 287 " --> pdb=" O ILE R 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG R 291 " --> pdb=" O VAL R 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL R 51 " --> pdb=" O ARG R 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU R 293 " --> pdb=" O ILE R 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE R 49 " --> pdb=" O LEU R 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL R 47 " --> pdb=" O PRO R 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET R 297 " --> pdb=" O ASN R 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY R 42 " --> pdb=" O PHE R 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET R 73 " --> pdb=" O GLN R 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY R 50 " --> pdb=" O SER R 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER R 71 " --> pdb=" O GLY R 50 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'S' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU S 12 " --> pdb=" O ILE S 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY S 111 " --> pdb=" O MET S 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET S 10 " --> pdb=" O GLY S 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR S 113 " --> pdb=" O ILE S 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE S 8 " --> pdb=" O TYR S 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY S 203 " --> pdb=" O LEU S 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU S 118 " --> pdb=" O GLU S 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU S 201 " --> pdb=" O GLU S 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL S 120 " --> pdb=" O LEU S 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU S 199 " --> pdb=" O VAL S 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA S 122 " --> pdb=" O MET S 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET S 197 " --> pdb=" O ALA S 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY S 195 " --> pdb=" O GLU S 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG S 247 " --> pdb=" O GLU S 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE S 167 " --> pdb=" O GLY S 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY S 287 " --> pdb=" O ILE S 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG S 291 " --> pdb=" O VAL S 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL S 51 " --> pdb=" O ARG S 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU S 293 " --> pdb=" O ILE S 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE S 49 " --> pdb=" O LEU S 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL S 47 " --> pdb=" O PRO S 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET S 297 " --> pdb=" O ASN S 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY S 42 " --> pdb=" O PHE S 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET S 73 " --> pdb=" O GLN S 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY S 50 " --> pdb=" O SER S 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER S 71 " --> pdb=" O GLY S 50 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU T 12 " --> pdb=" O ILE T 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY T 111 " --> pdb=" O MET T 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET T 10 " --> pdb=" O GLY T 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR T 113 " --> pdb=" O ILE T 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE T 8 " --> pdb=" O TYR T 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY T 203 " --> pdb=" O LEU T 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU T 118 " --> pdb=" O GLU T 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU T 201 " --> pdb=" O GLU T 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL T 120 " --> pdb=" O LEU T 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU T 199 " --> pdb=" O VAL T 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA T 122 " --> pdb=" O MET T 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET T 197 " --> pdb=" O ALA T 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY T 195 " --> pdb=" O GLU T 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG T 247 " --> pdb=" O GLU T 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE T 167 " --> pdb=" O GLY T 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY T 287 " --> pdb=" O ILE T 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG T 291 " --> pdb=" O VAL T 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL T 51 " --> pdb=" O ARG T 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU T 293 " --> pdb=" O ILE T 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE T 49 " --> pdb=" O LEU T 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL T 47 " --> pdb=" O PRO T 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET T 297 " --> pdb=" O ASN T 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY T 42 " --> pdb=" O PHE T 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET T 73 " --> pdb=" O GLN T 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY T 50 " --> pdb=" O SER T 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER T 71 " --> pdb=" O GLY T 50 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'U' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU U 12 " --> pdb=" O ILE U 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY U 111 " --> pdb=" O MET U 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET U 10 " --> pdb=" O GLY U 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR U 113 " --> pdb=" O ILE U 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE U 8 " --> pdb=" O TYR U 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY U 203 " --> pdb=" O LEU U 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU U 118 " --> pdb=" O GLU U 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU U 201 " --> pdb=" O GLU U 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL U 120 " --> pdb=" O LEU U 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU U 199 " --> pdb=" O VAL U 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA U 122 " --> pdb=" O MET U 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET U 197 " --> pdb=" O ALA U 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY U 195 " --> pdb=" O GLU U 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG U 247 " --> pdb=" O GLU U 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE U 167 " --> pdb=" O GLY U 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY U 287 " --> pdb=" O ILE U 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG U 291 " --> pdb=" O VAL U 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL U 51 " --> pdb=" O ARG U 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU U 293 " --> pdb=" O ILE U 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE U 49 " --> pdb=" O LEU U 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL U 47 " --> pdb=" O PRO U 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET U 297 " --> pdb=" O ASN U 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY U 42 " --> pdb=" O PHE U 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET U 73 " --> pdb=" O GLN U 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY U 50 " --> pdb=" O SER U 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER U 71 " --> pdb=" O GLY U 50 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'V' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU V 12 " --> pdb=" O ILE V 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY V 111 " --> pdb=" O MET V 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET V 10 " --> pdb=" O GLY V 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR V 113 " --> pdb=" O ILE V 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE V 8 " --> pdb=" O TYR V 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY V 203 " --> pdb=" O LEU V 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU V 118 " --> pdb=" O GLU V 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU V 201 " --> pdb=" O GLU V 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL V 120 " --> pdb=" O LEU V 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU V 199 " --> pdb=" O VAL V 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA V 122 " --> pdb=" O MET V 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET V 197 " --> pdb=" O ALA V 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY V 195 " --> pdb=" O GLU V 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG V 247 " --> pdb=" O GLU V 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE V 167 " --> pdb=" O GLY V 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY V 287 " --> pdb=" O ILE V 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG V 291 " --> pdb=" O VAL V 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL V 51 " --> pdb=" O ARG V 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU V 293 " --> pdb=" O ILE V 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE V 49 " --> pdb=" O LEU V 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL V 47 " --> pdb=" O PRO V 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET V 297 " --> pdb=" O ASN V 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY V 42 " --> pdb=" O PHE V 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET V 73 " --> pdb=" O GLN V 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY V 50 " --> pdb=" O SER V 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER V 71 " --> pdb=" O GLY V 50 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'W' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU W 12 " --> pdb=" O ILE W 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY W 111 " --> pdb=" O MET W 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET W 10 " --> pdb=" O GLY W 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR W 113 " --> pdb=" O ILE W 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE W 8 " --> pdb=" O TYR W 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY W 203 " --> pdb=" O LEU W 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU W 118 " --> pdb=" O GLU W 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU W 201 " --> pdb=" O GLU W 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL W 120 " --> pdb=" O LEU W 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU W 199 " --> pdb=" O VAL W 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA W 122 " --> pdb=" O MET W 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET W 197 " --> pdb=" O ALA W 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY W 195 " --> pdb=" O GLU W 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG W 247 " --> pdb=" O GLU W 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE W 167 " --> pdb=" O GLY W 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY W 287 " --> pdb=" O ILE W 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG W 291 " --> pdb=" O VAL W 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL W 51 " --> pdb=" O ARG W 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU W 293 " --> pdb=" O ILE W 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE W 49 " --> pdb=" O LEU W 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL W 47 " --> pdb=" O PRO W 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET W 297 " --> pdb=" O ASN W 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY W 42 " --> pdb=" O PHE W 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET W 73 " --> pdb=" O GLN W 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY W 50 " --> pdb=" O SER W 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER W 71 " --> pdb=" O GLY W 50 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'X' and resid 108 through 113 removed outlier: 6.506A pdb=" N GLU X 12 " --> pdb=" O ILE X 109 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY X 111 " --> pdb=" O MET X 10 " (cutoff:3.500A) removed outlier: 8.628A pdb=" N MET X 10 " --> pdb=" O GLY X 111 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N TYR X 113 " --> pdb=" O ILE X 8 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE X 8 " --> pdb=" O TYR X 113 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY X 203 " --> pdb=" O LEU X 116 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU X 118 " --> pdb=" O GLU X 201 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N GLU X 201 " --> pdb=" O GLU X 118 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N VAL X 120 " --> pdb=" O LEU X 199 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N LEU X 199 " --> pdb=" O VAL X 120 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ALA X 122 " --> pdb=" O MET X 197 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET X 197 " --> pdb=" O ALA X 122 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY X 195 " --> pdb=" O GLU X 253 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ARG X 247 " --> pdb=" O GLU X 201 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE X 167 " --> pdb=" O GLY X 287 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLY X 287 " --> pdb=" O ILE X 167 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG X 291 " --> pdb=" O VAL X 51 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N VAL X 51 " --> pdb=" O ARG X 291 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU X 293 " --> pdb=" O ILE X 49 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N ILE X 49 " --> pdb=" O LEU X 293 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL X 47 " --> pdb=" O PRO X 295 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET X 297 " --> pdb=" O ASN X 45 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY X 42 " --> pdb=" O PHE X 79 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N MET X 73 " --> pdb=" O GLN X 48 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N GLY X 50 " --> pdb=" O SER X 71 " (cutoff:3.500A) removed outlier: 12.383A pdb=" N SER X 71 " --> pdb=" O GLY X 50 " (cutoff:3.500A) 2784 hydrogen bonds defined for protein. 7920 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: 22.86 Time building geometry restraints manager: 21.10 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 18549 1.34 - 1.46: 11138 1.46 - 1.57: 31297 1.57 - 1.69: 0 1.69 - 1.81: 888 Bond restraints: 61872 Sorted by residual: bond pdb=" CB PRO A 245 " pdb=" CG PRO A 245 " ideal model delta sigma weight residual 1.506 1.446 0.060 3.90e-02 6.57e+02 2.39e+00 bond pdb=" CB PRO F 245 " pdb=" CG PRO F 245 " ideal model delta sigma weight residual 1.506 1.447 0.059 3.90e-02 6.57e+02 2.32e+00 bond pdb=" CB PRO G 245 " pdb=" CG PRO G 245 " ideal model delta sigma weight residual 1.506 1.447 0.059 3.90e-02 6.57e+02 2.32e+00 bond pdb=" CB PRO Q 245 " pdb=" CG PRO Q 245 " ideal model delta sigma weight residual 1.506 1.447 0.059 3.90e-02 6.57e+02 2.32e+00 bond pdb=" CB PRO T 245 " pdb=" CG PRO T 245 " ideal model delta sigma weight residual 1.506 1.447 0.059 3.90e-02 6.57e+02 2.32e+00 ... (remaining 61867 not shown) Histogram of bond angle deviations from ideal: 98.43 - 105.56: 1873 105.56 - 112.69: 30481 112.69 - 119.82: 22320 119.82 - 126.95: 28221 126.95 - 134.08: 1057 Bond angle restraints: 83952 Sorted by residual: angle pdb=" CA TYR A 77 " pdb=" CB TYR A 77 " pdb=" CG TYR A 77 " ideal model delta sigma weight residual 113.90 120.07 -6.17 1.80e+00 3.09e-01 1.17e+01 angle pdb=" CA TYR I 77 " pdb=" CB TYR I 77 " pdb=" CG TYR I 77 " ideal model delta sigma weight residual 113.90 120.06 -6.16 1.80e+00 3.09e-01 1.17e+01 angle pdb=" CA TYR U 77 " pdb=" CB TYR U 77 " pdb=" CG TYR U 77 " ideal model delta sigma weight residual 113.90 120.06 -6.16 1.80e+00 3.09e-01 1.17e+01 angle pdb=" CA TYR S 77 " pdb=" CB TYR S 77 " pdb=" CG TYR S 77 " ideal model delta sigma weight residual 113.90 120.06 -6.16 1.80e+00 3.09e-01 1.17e+01 angle pdb=" CA TYR R 77 " pdb=" CB TYR R 77 " pdb=" CG TYR R 77 " ideal model delta sigma weight residual 113.90 120.06 -6.16 1.80e+00 3.09e-01 1.17e+01 ... (remaining 83947 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.87: 32496 15.87 - 31.74: 3216 31.74 - 47.61: 672 47.61 - 63.48: 144 63.48 - 79.35: 144 Dihedral angle restraints: 36672 sinusoidal: 15216 harmonic: 21456 Sorted by residual: dihedral pdb=" CA ARG A 57 " pdb=" C ARG A 57 " pdb=" N TRP A 58 " pdb=" CA TRP A 58 " ideal model delta harmonic sigma weight residual 180.00 161.62 18.38 0 5.00e+00 4.00e-02 1.35e+01 dihedral pdb=" CA ARG B 57 " pdb=" C ARG B 57 " pdb=" N TRP B 58 " pdb=" CA TRP B 58 " ideal model delta harmonic sigma weight residual 180.00 161.69 18.31 0 5.00e+00 4.00e-02 1.34e+01 dihedral pdb=" CA ARG V 57 " pdb=" C ARG V 57 " pdb=" N TRP V 58 " pdb=" CA TRP V 58 " ideal model delta harmonic sigma weight residual 180.00 161.69 18.31 0 5.00e+00 4.00e-02 1.34e+01 ... (remaining 36669 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 4703 0.038 - 0.076: 2713 0.076 - 0.114: 1151 0.114 - 0.152: 194 0.152 - 0.190: 47 Chirality restraints: 8808 Sorted by residual: chirality pdb=" CA VAL I 51 " pdb=" N VAL I 51 " pdb=" C VAL I 51 " pdb=" CB VAL I 51 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.03e-01 chirality pdb=" CA VAL F 51 " pdb=" N VAL F 51 " pdb=" C VAL F 51 " pdb=" CB VAL F 51 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.03e-01 chirality pdb=" CA VAL P 51 " pdb=" N VAL P 51 " pdb=" C VAL P 51 " pdb=" CB VAL P 51 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.03e-01 ... (remaining 8805 not shown) Planarity restraints: 10824 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP A 16 " -0.034 5.00e-02 4.00e+02 5.15e-02 4.25e+00 pdb=" N PRO A 17 " 0.089 5.00e-02 4.00e+02 pdb=" CA PRO A 17 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO A 17 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP G 16 " -0.034 5.00e-02 4.00e+02 5.14e-02 4.23e+00 pdb=" N PRO G 17 " 0.089 5.00e-02 4.00e+02 pdb=" CA PRO G 17 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO G 17 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP N 16 " -0.034 5.00e-02 4.00e+02 5.14e-02 4.23e+00 pdb=" N PRO N 17 " 0.089 5.00e-02 4.00e+02 pdb=" CA PRO N 17 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO N 17 " -0.029 5.00e-02 4.00e+02 ... (remaining 10821 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 8999 2.76 - 3.29: 57106 3.29 - 3.83: 123605 3.83 - 4.36: 153747 4.36 - 4.90: 241760 Nonbonded interactions: 585217 Sorted by model distance: nonbonded pdb=" NE2 HIS I 86 " pdb="FE FE I 401 " model vdw 2.222 2.340 nonbonded pdb=" NE2 HIS W 86 " pdb="FE FE W 401 " model vdw 2.222 2.340 nonbonded pdb=" NE2 HIS J 86 " pdb="FE FE J 401 " model vdw 2.222 2.340 nonbonded pdb=" NE2 HIS P 86 " pdb="FE FE P 401 " model vdw 2.222 2.340 nonbonded pdb=" NE2 HIS C 86 " pdb="FE FE C 401 " model vdw 2.222 2.340 ... (remaining 585212 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 5.870 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 24.290 Check model and map are aligned: 0.700 Set scattering table: 0.420 Process input model: 127.360 Find NCS groups from input model: 3.570 Set up NCS constraints: 0.660 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: 0.010 Load rotamer database and sin/cos tables:10.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 173.650 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 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 : 0.006 0.060 61872 Z= 0.412 Angle : 0.814 9.792 83952 Z= 0.443 Chirality : 0.053 0.190 8808 Planarity : 0.006 0.052 10824 Dihedral : 13.947 79.348 22992 Min Nonbonded Distance : 2.222 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 0.37 % Allowed : 3.73 % Favored : 95.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.08), residues: 7392 helix: -3.34 (0.05), residues: 2592 sheet: 0.46 (0.12), residues: 1728 loop : -1.45 (0.10), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP L 80 HIS 0.008 0.002 HIS J 251 PHE 0.018 0.003 PHE I 163 TYR 0.023 0.003 TYR F 77 ARG 0.002 0.000 ARG G 188 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1489 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1465 time to evaluate : 5.672 Fit side-chains outliers start: 24 outliers final: 0 residues processed: 1465 average time/residue: 1.6398 time to fit residues: 3010.0135 Evaluate side-chains 1177 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1177 time to evaluate : 5.426 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 7.2732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 628 optimal weight: 0.9990 chunk 563 optimal weight: 7.9990 chunk 312 optimal weight: 6.9990 chunk 192 optimal weight: 10.0000 chunk 380 optimal weight: 0.9990 chunk 301 optimal weight: 10.0000 chunk 583 optimal weight: 0.9980 chunk 225 optimal weight: 0.9990 chunk 354 optimal weight: 10.0000 chunk 434 optimal weight: 10.0000 chunk 675 optimal weight: 3.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS A 96 ASN A 103 GLN A 218 HIS A 251 HIS B 37 HIS B 96 ASN B 103 GLN B 218 HIS B 251 HIS C 37 HIS C 96 ASN C 103 GLN C 218 HIS C 251 HIS D 37 HIS D 96 ASN D 103 GLN D 218 HIS D 251 HIS E 37 HIS E 96 ASN E 103 GLN E 218 HIS E 251 HIS F 37 HIS F 96 ASN F 103 GLN F 218 HIS F 251 HIS G 37 HIS G 96 ASN G 103 GLN G 218 HIS G 251 HIS H 37 HIS H 96 ASN H 103 GLN H 218 HIS H 251 HIS I 37 HIS I 96 ASN I 103 GLN I 218 HIS I 251 HIS J 37 HIS J 96 ASN J 103 GLN J 218 HIS J 251 HIS K 37 HIS K 96 ASN K 103 GLN K 218 HIS K 251 HIS L 37 HIS L 96 ASN L 103 GLN L 218 HIS L 251 HIS M 37 HIS M 96 ASN M 103 GLN M 218 HIS M 251 HIS N 37 HIS N 96 ASN N 103 GLN N 218 HIS N 251 HIS O 37 HIS O 96 ASN O 103 GLN O 218 HIS O 251 HIS P 37 HIS P 96 ASN P 103 GLN P 218 HIS P 251 HIS Q 37 HIS Q 96 ASN Q 103 GLN Q 218 HIS Q 251 HIS R 37 HIS R 96 ASN R 103 GLN R 218 HIS R 251 HIS S 37 HIS S 96 ASN S 103 GLN S 218 HIS S 251 HIS T 37 HIS T 96 ASN T 103 GLN T 218 HIS T 251 HIS U 37 HIS U 96 ASN U 103 GLN U 218 HIS U 251 HIS V 37 HIS V 96 ASN V 103 GLN V 218 HIS V 251 HIS W 37 HIS W 96 ASN W 103 GLN W 218 HIS W 251 HIS X 37 HIS X 96 ASN X 103 GLN X 218 HIS X 251 HIS Total number of N/Q/H flips: 120 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.1522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.018 61872 Z= 0.167 Angle : 0.567 5.113 83952 Z= 0.308 Chirality : 0.045 0.142 8808 Planarity : 0.004 0.037 10824 Dihedral : 6.497 71.126 8112 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 2.60 % Allowed : 9.73 % Favored : 87.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.87 (0.10), residues: 7392 helix: -0.69 (0.09), residues: 2904 sheet: 0.83 (0.13), residues: 1776 loop : -1.28 (0.12), residues: 2712 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP O 80 HIS 0.005 0.001 HIS N 251 PHE 0.018 0.002 PHE A 176 TYR 0.010 0.001 TYR A 179 ARG 0.002 0.000 ARG U 57 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1392 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1225 time to evaluate : 5.437 Fit side-chains outliers start: 167 outliers final: 0 residues processed: 1320 average time/residue: 1.5471 time to fit residues: 2601.7814 Evaluate side-chains 1248 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1248 time to evaluate : 5.419 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 7.1839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 375 optimal weight: 10.0000 chunk 209 optimal weight: 0.9980 chunk 562 optimal weight: 10.0000 chunk 460 optimal weight: 7.9990 chunk 186 optimal weight: 10.0000 chunk 676 optimal weight: 1.9990 chunk 731 optimal weight: 2.9990 chunk 602 optimal weight: 8.9990 chunk 671 optimal weight: 9.9990 chunk 230 optimal weight: 8.9990 chunk 542 optimal weight: 4.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 96 ASN A 103 GLN A 310 HIS B 96 ASN B 103 GLN B 275 GLN B 310 HIS C 96 ASN C 103 GLN C 275 GLN C 310 HIS D 96 ASN D 103 GLN D 275 GLN D 310 HIS E 96 ASN E 103 GLN E 275 GLN E 310 HIS F 96 ASN F 103 GLN F 275 GLN F 310 HIS G 96 ASN G 103 GLN G 275 GLN G 310 HIS H 96 ASN H 103 GLN H 275 GLN H 310 HIS I 96 ASN I 103 GLN I 275 GLN I 310 HIS J 96 ASN J 103 GLN J 275 GLN J 310 HIS K 96 ASN K 103 GLN K 275 GLN K 310 HIS L 96 ASN L 103 GLN L 275 GLN L 310 HIS M 96 ASN M 103 GLN M 275 GLN M 310 HIS N 96 ASN N 103 GLN N 275 GLN N 310 HIS O 96 ASN O 103 GLN O 275 GLN O 310 HIS P 96 ASN P 103 GLN P 275 GLN P 310 HIS Q 96 ASN Q 103 GLN Q 275 GLN Q 310 HIS R 96 ASN R 103 GLN R 275 GLN R 310 HIS S 96 ASN S 103 GLN S 275 GLN S 310 HIS T 96 ASN T 103 GLN T 275 GLN T 310 HIS U 96 ASN U 103 GLN U 275 GLN U 310 HIS V 96 ASN V 103 GLN V 275 GLN V 310 HIS W 96 ASN W 103 GLN W 275 GLN W 310 HIS X 96 ASN X 103 GLN X 275 GLN X 310 HIS Total number of N/Q/H flips: 95 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8712 moved from start: 0.1579 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 61872 Z= 0.287 Angle : 0.643 5.697 83952 Z= 0.350 Chirality : 0.048 0.157 8808 Planarity : 0.005 0.033 10824 Dihedral : 6.746 71.971 8112 Min Nonbonded Distance : 2.304 Molprobity Statistics. All-atom Clashscore : 5.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 3.37 % Allowed : 10.79 % Favored : 85.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: -0.20 (0.10), residues: 7392 helix: 0.21 (0.10), residues: 2880 sheet: 0.86 (0.13), residues: 1776 loop : -1.09 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP H 80 HIS 0.006 0.001 HIS K 166 PHE 0.021 0.003 PHE A 163 TYR 0.012 0.002 TYR K 179 ARG 0.002 0.000 ARG X 291 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1416 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1199 time to evaluate : 5.365 Fit side-chains outliers start: 217 outliers final: 25 residues processed: 1344 average time/residue: 1.6738 time to fit residues: 2830.3616 Evaluate side-chains 1177 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 1152 time to evaluate : 5.413 Switching outliers to nearest non-outliers outliers start: 25 outliers final: 0 residues processed: 25 average time/residue: 0.5053 time to fit residues: 30.4274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 668 optimal weight: 0.5980 chunk 508 optimal weight: 0.7980 chunk 351 optimal weight: 10.0000 chunk 74 optimal weight: 10.0000 chunk 323 optimal weight: 8.9990 chunk 454 optimal weight: 1.9990 chunk 679 optimal weight: 6.9990 chunk 719 optimal weight: 9.9990 chunk 354 optimal weight: 9.9990 chunk 643 optimal weight: 0.8980 chunk 193 optimal weight: 5.9990 overall best weight: 2.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 96 ASN A 103 GLN A 310 HIS B 96 ASN B 103 GLN B 310 HIS C 96 ASN C 103 GLN C 310 HIS D 96 ASN D 103 GLN D 310 HIS E 96 ASN E 103 GLN E 310 HIS F 96 ASN F 103 GLN F 310 HIS G 96 ASN G 103 GLN G 310 HIS H 96 ASN H 103 GLN H 310 HIS I 96 ASN I 103 GLN I 310 HIS J 96 ASN J 103 GLN J 310 HIS K 96 ASN K 103 GLN K 310 HIS L 96 ASN L 103 GLN L 310 HIS M 96 ASN M 103 GLN M 310 HIS N 96 ASN N 103 GLN N 310 HIS O 96 ASN O 103 GLN O 310 HIS P 96 ASN P 103 GLN P 310 HIS Q 96 ASN Q 103 GLN Q 310 HIS R 96 ASN R 103 GLN R 310 HIS S 96 ASN S 103 GLN S 310 HIS T 96 ASN T 103 GLN T 310 HIS U 96 ASN U 103 GLN U 310 HIS V 96 ASN V 103 GLN V 310 HIS W 96 ASN W 103 GLN W 310 HIS X 96 ASN X 103 GLN X 310 HIS Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8681 moved from start: 0.1715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 61872 Z= 0.190 Angle : 0.573 5.135 83952 Z= 0.308 Chirality : 0.045 0.145 8808 Planarity : 0.004 0.033 10824 Dihedral : 6.561 72.515 8112 Min Nonbonded Distance : 2.246 Molprobity Statistics. All-atom Clashscore : 5.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 3.70 % Allowed : 11.24 % Favored : 85.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.09 (0.10), residues: 7392 helix: 0.56 (0.10), residues: 2880 sheet: 0.95 (0.13), residues: 1776 loop : -1.02 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 80 HIS 0.004 0.001 HIS E 166 PHE 0.017 0.002 PHE J 163 TYR 0.010 0.001 TYR A 179 ARG 0.001 0.000 ARG V 291 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1393 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1155 time to evaluate : 5.441 Fit side-chains outliers start: 238 outliers final: 95 residues processed: 1321 average time/residue: 1.5389 time to fit residues: 2588.0361 Evaluate side-chains 1270 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1175 time to evaluate : 5.334 Switching outliers to nearest non-outliers outliers start: 95 outliers final: 24 residues processed: 71 average time/residue: 1.4160 time to fit residues: 137.4439 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 598 optimal weight: 9.9990 chunk 408 optimal weight: 0.0170 chunk 10 optimal weight: 10.0000 chunk 535 optimal weight: 9.9990 chunk 296 optimal weight: 9.9990 chunk 613 optimal weight: 2.9990 chunk 497 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 367 optimal weight: 9.9990 chunk 645 optimal weight: 1.9990 chunk 181 optimal weight: 10.0000 overall best weight: 4.0026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 96 ASN A 103 GLN A 310 HIS B 96 ASN B 310 HIS C 96 ASN C 310 HIS D 96 ASN D 310 HIS E 96 ASN E 310 HIS F 96 ASN F 310 HIS G 96 ASN G 310 HIS H 96 ASN H 310 HIS I 96 ASN I 310 HIS J 96 ASN J 310 HIS K 96 ASN K 310 HIS L 96 ASN L 310 HIS M 96 ASN M 310 HIS N 96 ASN N 310 HIS O 96 ASN O 310 HIS P 96 ASN P 310 HIS Q 96 ASN Q 310 HIS R 96 ASN R 310 HIS S 96 ASN S 310 HIS T 96 ASN T 310 HIS U 96 ASN U 310 HIS V 96 ASN V 310 HIS W 96 ASN W 310 HIS X 96 ASN X 310 HIS Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8715 moved from start: 0.1656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 61872 Z= 0.299 Angle : 0.651 5.781 83952 Z= 0.352 Chirality : 0.049 0.157 8808 Planarity : 0.005 0.032 10824 Dihedral : 6.788 72.752 8112 Min Nonbonded Distance : 2.304 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 2.97 % Allowed : 12.70 % Favored : 84.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.13 (0.10), residues: 7392 helix: 0.63 (0.10), residues: 2880 sheet: 0.94 (0.13), residues: 1776 loop : -1.03 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP X 80 HIS 0.005 0.001 HIS A 166 PHE 0.022 0.002 PHE F 163 TYR 0.012 0.002 TYR L 179 ARG 0.002 0.000 ARG T 291 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1367 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1176 time to evaluate : 6.374 Fit side-chains outliers start: 191 outliers final: 47 residues processed: 1272 average time/residue: 1.5485 time to fit residues: 2503.8946 Evaluate side-chains 1175 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 1128 time to evaluate : 5.360 Switching outliers to nearest non-outliers outliers start: 47 outliers final: 0 residues processed: 47 average time/residue: 1.1008 time to fit residues: 78.1955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 241 optimal weight: 6.9990 chunk 647 optimal weight: 5.9990 chunk 142 optimal weight: 9.9990 chunk 422 optimal weight: 6.9990 chunk 177 optimal weight: 30.0000 chunk 719 optimal weight: 10.0000 chunk 597 optimal weight: 4.9990 chunk 333 optimal weight: 0.0970 chunk 59 optimal weight: 5.9990 chunk 238 optimal weight: 0.8980 chunk 377 optimal weight: 1.9990 overall best weight: 2.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 103 GLN A 310 HIS B 103 GLN B 310 HIS C 103 GLN C 310 HIS D 103 GLN D 310 HIS E 103 GLN E 310 HIS F 103 GLN F 310 HIS G 103 GLN G 310 HIS H 103 GLN H 310 HIS I 103 GLN I 310 HIS J 103 GLN J 310 HIS K 103 GLN K 310 HIS L 103 GLN L 310 HIS M 103 GLN M 310 HIS N 103 GLN N 310 HIS O 103 GLN O 310 HIS P 103 GLN P 310 HIS Q 103 GLN Q 310 HIS R 103 GLN R 310 HIS S 103 GLN S 310 HIS T 103 GLN T 310 HIS U 103 GLN U 310 HIS V 103 GLN V 310 HIS W 103 GLN W 310 HIS X 103 GLN X 310 HIS Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.1710 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 61872 Z= 0.232 Angle : 0.616 5.420 83952 Z= 0.330 Chirality : 0.047 0.151 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.694 73.244 8112 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 1.85 % Allowed : 13.45 % Favored : 84.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.16 (0.10), residues: 7392 helix: 0.67 (0.10), residues: 2880 sheet: 0.97 (0.13), residues: 1776 loop : -1.03 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP U 80 HIS 0.004 0.001 HIS H 166 PHE 0.020 0.002 PHE D 163 TYR 0.011 0.002 TYR K 179 ARG 0.002 0.000 ARG O 291 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1297 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1178 time to evaluate : 6.180 Fit side-chains outliers start: 119 outliers final: 71 residues processed: 1249 average time/residue: 1.4449 time to fit residues: 2331.7708 Evaluate side-chains 1247 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 1176 time to evaluate : 5.312 Switching outliers to nearest non-outliers outliers start: 71 outliers final: 0 residues processed: 71 average time/residue: 1.3888 time to fit residues: 134.9404 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 694 optimal weight: 20.0000 chunk 81 optimal weight: 10.0000 chunk 410 optimal weight: 10.0000 chunk 525 optimal weight: 1.9990 chunk 407 optimal weight: 4.9990 chunk 605 optimal weight: 7.9990 chunk 401 optimal weight: 20.0000 chunk 717 optimal weight: 9.9990 chunk 448 optimal weight: 10.0000 chunk 437 optimal weight: 10.0000 chunk 331 optimal weight: 0.1980 overall best weight: 5.0388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 96 ASN A 103 GLN A 310 HIS B 96 ASN B 103 GLN B 310 HIS C 96 ASN C 103 GLN C 310 HIS D 96 ASN D 103 GLN D 310 HIS E 96 ASN E 103 GLN E 310 HIS F 96 ASN F 103 GLN F 310 HIS G 96 ASN G 103 GLN G 310 HIS H 96 ASN H 103 GLN H 310 HIS I 96 ASN I 103 GLN I 310 HIS J 96 ASN J 103 GLN J 310 HIS K 96 ASN K 103 GLN K 310 HIS L 96 ASN L 103 GLN L 310 HIS M 96 ASN M 103 GLN M 310 HIS N 96 ASN N 103 GLN N 310 HIS O 96 ASN O 103 GLN O 310 HIS P 96 ASN P 103 GLN P 310 HIS Q 96 ASN Q 103 GLN Q 310 HIS R 96 ASN R 103 GLN R 310 HIS S 96 ASN S 103 GLN S 310 HIS T 96 ASN T 103 GLN T 310 HIS U 96 ASN U 103 GLN U 310 HIS V 96 ASN V 103 GLN V 310 HIS W 96 ASN W 103 GLN W 310 HIS X 96 ASN X 103 GLN X 310 HIS Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.1675 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.038 61872 Z= 0.359 Angle : 0.690 6.058 83952 Z= 0.375 Chirality : 0.050 0.162 8808 Planarity : 0.005 0.036 10824 Dihedral : 6.926 74.099 8112 Min Nonbonded Distance : 2.311 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 2.22 % Allowed : 13.08 % Favored : 84.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.01 (0.10), residues: 7392 helix: 0.54 (0.10), residues: 2808 sheet: 0.90 (0.13), residues: 1776 loop : -1.08 (0.11), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP X 80 HIS 0.005 0.002 HIS A 166 PHE 0.024 0.003 PHE L 163 TYR 0.012 0.002 TYR S 179 ARG 0.003 0.001 ARG R 291 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1343 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 1200 time to evaluate : 5.420 Fit side-chains outliers start: 143 outliers final: 47 residues processed: 1296 average time/residue: 1.4747 time to fit residues: 2466.0885 Evaluate side-chains 1223 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 1176 time to evaluate : 5.514 Switching outliers to nearest non-outliers outliers start: 47 outliers final: 24 residues processed: 23 average time/residue: 1.8047 time to fit residues: 58.5755 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 443 optimal weight: 9.9990 chunk 286 optimal weight: 5.9990 chunk 428 optimal weight: 2.9990 chunk 216 optimal weight: 2.9990 chunk 140 optimal weight: 5.9990 chunk 138 optimal weight: 7.9990 chunk 455 optimal weight: 5.9990 chunk 488 optimal weight: 0.7980 chunk 354 optimal weight: 10.0000 chunk 66 optimal weight: 3.9990 chunk 563 optimal weight: 0.9980 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 96 ASN A 103 GLN A 310 HIS B 96 ASN B 103 GLN B 310 HIS C 96 ASN C 103 GLN C 310 HIS D 96 ASN D 103 GLN D 310 HIS E 96 ASN E 103 GLN E 310 HIS F 96 ASN F 103 GLN F 310 HIS G 96 ASN G 103 GLN G 310 HIS H 96 ASN H 103 GLN H 310 HIS I 96 ASN I 103 GLN I 310 HIS J 96 ASN J 103 GLN J 310 HIS K 96 ASN K 103 GLN K 310 HIS L 96 ASN L 103 GLN L 310 HIS M 96 ASN M 103 GLN M 310 HIS N 96 ASN N 103 GLN N 310 HIS O 96 ASN O 103 GLN O 310 HIS P 96 ASN P 103 GLN P 310 HIS Q 96 ASN Q 103 GLN Q 310 HIS R 96 ASN R 103 GLN R 310 HIS S 96 ASN S 103 GLN S 310 HIS T 96 ASN T 103 GLN T 310 HIS U 96 ASN U 103 GLN U 310 HIS V 96 ASN V 103 GLN V 310 HIS W 96 ASN W 103 GLN W 310 HIS X 96 ASN X 103 GLN X 310 HIS Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8690 moved from start: 0.1748 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 61872 Z= 0.212 Angle : 0.610 5.369 83952 Z= 0.325 Chirality : 0.047 0.151 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.720 74.387 8112 Min Nonbonded Distance : 2.219 Molprobity Statistics. All-atom Clashscore : 5.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 1.85 % Allowed : 13.08 % Favored : 85.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.17 (0.10), residues: 7392 helix: 0.69 (0.10), residues: 2880 sheet: 0.99 (0.13), residues: 1776 loop : -1.07 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP V 80 HIS 0.005 0.001 HIS W 251 PHE 0.019 0.002 PHE Q 163 TYR 0.009 0.002 TYR B 179 ARG 0.001 0.000 ARG A 291 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1321 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1202 time to evaluate : 5.448 Fit side-chains outliers start: 119 outliers final: 71 residues processed: 1297 average time/residue: 1.5239 time to fit residues: 2531.4434 Evaluate side-chains 1224 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 1153 time to evaluate : 5.424 Switching outliers to nearest non-outliers outliers start: 71 outliers final: 24 residues processed: 47 average time/residue: 1.1078 time to fit residues: 79.0601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 652 optimal weight: 0.0040 chunk 686 optimal weight: 9.9990 chunk 626 optimal weight: 9.9990 chunk 668 optimal weight: 0.7980 chunk 402 optimal weight: 8.9990 chunk 291 optimal weight: 7.9990 chunk 524 optimal weight: 3.9990 chunk 205 optimal weight: 0.8980 chunk 603 optimal weight: 0.4980 chunk 632 optimal weight: 10.0000 chunk 665 optimal weight: 9.9990 overall best weight: 1.2394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 103 GLN A 310 HIS B 103 GLN B 310 HIS C 103 GLN C 310 HIS D 103 GLN D 310 HIS E 103 GLN E 310 HIS F 103 GLN F 310 HIS G 103 GLN G 310 HIS H 103 GLN H 310 HIS I 103 GLN I 310 HIS J 103 GLN J 310 HIS K 103 GLN K 310 HIS L 103 GLN L 310 HIS M 103 GLN M 310 HIS N 103 GLN N 310 HIS O 103 GLN O 310 HIS P 103 GLN P 310 HIS Q 103 GLN Q 310 HIS R 103 GLN R 310 HIS S 103 GLN S 310 HIS T 103 GLN T 310 HIS U 103 GLN U 310 HIS V 103 GLN V 310 HIS W 103 GLN W 310 HIS X 103 GLN X 310 HIS Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8652 moved from start: 0.1896 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.017 61872 Z= 0.156 Angle : 0.558 5.708 83952 Z= 0.294 Chirality : 0.044 0.139 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.448 73.802 8112 Min Nonbonded Distance : 2.250 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 0.37 % Allowed : 14.55 % Favored : 85.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.46 (0.10), residues: 7392 helix: 0.91 (0.10), residues: 2856 sheet: 1.17 (0.13), residues: 1728 loop : -0.84 (0.12), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 302 HIS 0.004 0.001 HIS H 251 PHE 0.014 0.002 PHE S 163 TYR 0.009 0.001 TYR B 248 ARG 0.001 0.000 ARG H 242 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1295 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1271 time to evaluate : 5.446 Fit side-chains outliers start: 24 outliers final: 24 residues processed: 1295 average time/residue: 1.5873 time to fit residues: 2615.0355 Evaluate side-chains 1177 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1153 time to evaluate : 5.396 Switching outliers to nearest non-outliers outliers start: 24 outliers final: 24 residues processed: 0 time to fit residues: 7.2052 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 438 optimal weight: 4.9990 chunk 706 optimal weight: 2.9990 chunk 431 optimal weight: 2.9990 chunk 335 optimal weight: 5.9990 chunk 491 optimal weight: 9.9990 chunk 741 optimal weight: 2.9990 chunk 682 optimal weight: 10.0000 chunk 590 optimal weight: 0.0970 chunk 61 optimal weight: 0.9980 chunk 455 optimal weight: 1.9990 chunk 361 optimal weight: 10.0000 overall best weight: 1.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 103 GLN A 225 ASN A 310 HIS B 103 GLN B 225 ASN B 310 HIS C 103 GLN C 225 ASN C 310 HIS D 103 GLN D 225 ASN D 310 HIS E 103 GLN E 225 ASN E 310 HIS F 103 GLN F 225 ASN F 310 HIS G 103 GLN G 225 ASN G 310 HIS H 103 GLN H 225 ASN H 310 HIS I 103 GLN I 225 ASN I 310 HIS J 103 GLN J 225 ASN J 310 HIS K 103 GLN K 225 ASN K 310 HIS L 103 GLN L 225 ASN L 310 HIS M 103 GLN M 225 ASN M 310 HIS N 103 GLN N 225 ASN N 310 HIS O 103 GLN O 225 ASN O 310 HIS P 103 GLN P 225 ASN P 310 HIS Q 103 GLN Q 225 ASN Q 310 HIS R 103 GLN R 225 ASN R 310 HIS S 103 GLN S 225 ASN S 310 HIS T 103 GLN T 225 ASN T 310 HIS U 103 GLN U 225 ASN U 310 HIS V 103 GLN V 225 ASN V 310 HIS W 103 GLN W 225 ASN W 310 HIS X 103 GLN X 225 ASN X 310 HIS Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8672 moved from start: 0.1879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.019 61872 Z= 0.183 Angle : 0.593 6.035 83952 Z= 0.311 Chirality : 0.046 0.147 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.508 73.242 8112 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 0.37 % Allowed : 14.93 % Favored : 84.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.28 (0.10), residues: 7392 helix: 0.84 (0.10), residues: 2880 sheet: 0.96 (0.13), residues: 1776 loop : -1.01 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP I 80 HIS 0.004 0.001 HIS S 251 PHE 0.017 0.002 PHE G 163 TYR 0.008 0.001 TYR V 248 ARG 0.001 0.000 ARG X 14 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14784 Ramachandran restraints generated. 7392 Oldfield, 0 Emsley, 7392 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1224 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1200 time to evaluate : 5.402 Fit side-chains outliers start: 24 outliers final: 24 residues processed: 1224 average time/residue: 1.5041 time to fit residues: 2365.2626 Evaluate side-chains 1176 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1152 time to evaluate : 5.437 Switching outliers to nearest non-outliers outliers start: 24 outliers final: 24 residues processed: 0 time to fit residues: 7.2076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 468 optimal weight: 10.0000 chunk 628 optimal weight: 5.9990 chunk 180 optimal weight: 5.9990 chunk 544 optimal weight: 0.8980 chunk 87 optimal weight: 5.9990 chunk 164 optimal weight: 4.9990 chunk 591 optimal weight: 0.6980 chunk 247 optimal weight: 0.9980 chunk 607 optimal weight: 0.9990 chunk 74 optimal weight: 10.0000 chunk 108 optimal weight: 9.9990 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 103 GLN A 310 HIS B 103 GLN B 310 HIS C 103 GLN C 310 HIS D 103 GLN D 310 HIS E 103 GLN E 310 HIS F 103 GLN F 310 HIS G 103 GLN G 310 HIS H 103 GLN H 310 HIS I 103 GLN I 310 HIS J 103 GLN J 310 HIS K 103 GLN K 310 HIS L 103 GLN L 310 HIS M 103 GLN M 310 HIS N 103 GLN N 310 HIS O 103 GLN O 310 HIS P 103 GLN P 310 HIS Q 103 GLN Q 310 HIS R 103 GLN R 310 HIS S 103 GLN S 310 HIS T 103 GLN T 310 HIS U 103 GLN U 310 HIS V 103 GLN V 310 HIS W 103 GLN W 310 HIS X 103 GLN X 310 HIS Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.126641 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.107089 restraints weight = 48795.820| |-----------------------------------------------------------------------------| r_work (start): 0.3152 rms_B_bonded: 0.91 r_work: 0.3027 rms_B_bonded: 1.38 restraints_weight: 0.5000 r_work: 0.2894 rms_B_bonded: 2.30 restraints_weight: 0.2500 r_work (final): 0.2894 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8888 moved from start: 0.1885 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.019 61872 Z= 0.179 Angle : 0.587 6.904 83952 Z= 0.309 Chirality : 0.045 0.150 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.473 72.820 8112 Min Nonbonded Distance : 2.259 Molprobity Statistics. All-atom Clashscore : 5.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 0.73 % Allowed : 14.57 % Favored : 84.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 15.00 % 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: 0.36 (0.10), residues: 7392 helix: 0.89 (0.10), residues: 2856 sheet: 0.93 (0.13), residues: 1776 loop : -0.86 (0.12), residues: 2760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP I 80 HIS 0.004 0.001 HIS H 251 PHE 0.016 0.002 PHE K 163 TYR 0.008 0.001 TYR A 248 ARG 0.001 0.000 ARG D 242 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33123.20 seconds wall clock time: 570 minutes 34.02 seconds (34234.02 seconds total)