Starting phenix.real_space_refine on Tue Mar 12 09:07:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/03_2024/6m3x_30073.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/03_2024/6m3x_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_30073/03_2024/6m3x_30073.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/03_2024/6m3x_30073.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/03_2024/6m3x_30073.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m3x_30073/03_2024/6m3x_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: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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: 24.49, per 1000 atoms: 0.39 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: 21.69 Conformation dependent library (CDL) restraints added in 10.7 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: 4.93 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: 24.71 Time building geometry restraints manager: 23.95 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: 0.000 Normalize map: mean=0, sd=1: 5.920 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: 24.790 Check model and map are aligned: 0.750 Set scattering table: 0.440 Process input model: 137.760 Find NCS groups from input model: 3.680 Set up NCS constraints: 0.700 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:10.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 184.280 ------------------------------------------------------------------------------- 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 : 5.643 Fit side-chains outliers start: 24 outliers final: 0 residues processed: 1465 average time/residue: 1.6201 time to fit residues: 2979.0667 Evaluate side-chains 1177 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1177 time to evaluate : 5.606 ------------------------------------------------------------------------------- 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 : 5.796 Fit side-chains outliers start: 167 outliers final: 0 residues processed: 1320 average time/residue: 1.5212 time to fit residues: 2557.1313 Evaluate side-chains 1248 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1248 time to evaluate : 5.565 ------------------------------------------------------------------------------- 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 : 5.764 Fit side-chains REVERT: A 170 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7152 (mp0) REVERT: B 170 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: C 170 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: D 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: E 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: F 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: G 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: H 170 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7152 (mp0) REVERT: I 170 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: J 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: K 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: L 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: M 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7152 (mp0) REVERT: N 170 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: O 170 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: P 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: Q 170 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: R 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: S 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: T 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7152 (mp0) REVERT: U 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: V 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7152 (mp0) REVERT: W 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7152 (mp0) REVERT: X 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7154 (mp0) outliers start: 217 outliers final: 25 residues processed: 1344 average time/residue: 1.6306 time to fit residues: 2763.4080 Evaluate side-chains 1201 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 1152 time to evaluate : 5.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 GLU Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain A residue 170 GLU Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 170 GLU Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 170 GLU Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 170 GLU Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 170 GLU Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 170 GLU Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 170 GLU Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 170 GLU Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 170 GLU Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 170 GLU Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 170 GLU Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 170 GLU Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 170 GLU Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 170 GLU Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 170 GLU Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 170 GLU Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 170 GLU Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 170 GLU Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 170 GLU Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 170 GLU Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 170 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 668 optimal weight: 10.0000 chunk 508 optimal weight: 0.7980 chunk 351 optimal weight: 6.9990 chunk 74 optimal weight: 10.0000 chunk 323 optimal weight: 8.9990 chunk 454 optimal weight: 1.9990 chunk 679 optimal weight: 8.9990 chunk 719 optimal weight: 9.9990 chunk 354 optimal weight: 9.9990 chunk 643 optimal weight: 3.9990 chunk 193 optimal weight: 5.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- 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: 0.8716 moved from start: 0.1634 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= 0.296 Angle : 0.650 5.832 83952 Z= 0.352 Chirality : 0.048 0.158 8808 Planarity : 0.005 0.032 10824 Dihedral : 6.819 72.990 8112 Min Nonbonded Distance : 2.304 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 4.06 % Allowed : 11.99 % Favored : 83.96 % 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: 0.00 (0.10), residues: 7392 helix: 0.47 (0.10), residues: 2880 sheet: 0.89 (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 K 80 HIS 0.005 0.001 HIS K 166 PHE 0.022 0.002 PHE H 163 TYR 0.012 0.002 TYR X 179 ARG 0.002 0.000 ARG A 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 1484 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1223 time to evaluate : 5.619 Fit side-chains REVERT: A 170 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7187 (mp0) REVERT: B 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: C 170 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: D 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7192 (mp0) REVERT: E 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: F 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: G 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: H 170 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: I 170 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: J 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: K 170 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7186 (mp0) REVERT: L 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: M 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: N 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: O 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: P 170 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: Q 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: R 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7192 (mp0) REVERT: S 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: T 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: U 170 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: V 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: W 170 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: X 170 GLU cc_start: 0.8102 (OUTLIER) cc_final: 0.7192 (mp0) outliers start: 261 outliers final: 71 residues processed: 1365 average time/residue: 1.4817 time to fit residues: 2584.9123 Evaluate side-chains 1228 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1133 time to evaluate : 5.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 GLU Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain A residue 170 GLU Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 170 GLU Chi-restraints excluded: chain C residue 272 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 272 GLU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 170 GLU Chi-restraints excluded: chain E residue 272 GLU Chi-restraints excluded: chain F residue 64 GLU Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 170 GLU Chi-restraints excluded: chain F residue 272 GLU Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 170 GLU Chi-restraints excluded: chain G residue 272 GLU Chi-restraints excluded: chain H residue 64 GLU Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 170 GLU Chi-restraints excluded: chain H residue 272 GLU Chi-restraints excluded: chain I residue 64 GLU Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 170 GLU Chi-restraints excluded: chain I residue 272 GLU Chi-restraints excluded: chain J residue 64 GLU Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 170 GLU Chi-restraints excluded: chain J residue 272 GLU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 170 GLU Chi-restraints excluded: chain K residue 272 GLU Chi-restraints excluded: chain L residue 64 GLU Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 170 GLU Chi-restraints excluded: chain L residue 272 GLU Chi-restraints excluded: chain M residue 64 GLU Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 170 GLU Chi-restraints excluded: chain M residue 272 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 170 GLU Chi-restraints excluded: chain N residue 272 GLU Chi-restraints excluded: chain O residue 64 GLU Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 170 GLU Chi-restraints excluded: chain O residue 272 GLU Chi-restraints excluded: chain P residue 64 GLU Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 170 GLU Chi-restraints excluded: chain P residue 272 GLU Chi-restraints excluded: chain Q residue 64 GLU Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 170 GLU Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain R residue 64 GLU Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 170 GLU Chi-restraints excluded: chain R residue 272 GLU Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 170 GLU Chi-restraints excluded: chain S residue 272 GLU Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 170 GLU Chi-restraints excluded: chain T residue 272 GLU Chi-restraints excluded: chain U residue 64 GLU Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 170 GLU Chi-restraints excluded: chain U residue 272 GLU Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 170 GLU Chi-restraints excluded: chain V residue 272 GLU Chi-restraints excluded: chain W residue 64 GLU Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain W residue 272 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 170 GLU Chi-restraints excluded: chain X residue 272 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 598 optimal weight: 10.0000 chunk 408 optimal weight: 0.7980 chunk 10 optimal weight: 0.6980 chunk 535 optimal weight: 4.9990 chunk 296 optimal weight: 0.7980 chunk 613 optimal weight: 0.9980 chunk 497 optimal weight: 1.9990 chunk 0 optimal weight: 10.0000 chunk 367 optimal weight: 8.9990 chunk 645 optimal weight: 0.9980 chunk 181 optimal weight: 7.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- 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 127 ASN D 310 HIS E 96 ASN E 103 GLN E 127 ASN E 310 HIS F 96 ASN F 103 GLN F 127 ASN F 310 HIS G 96 ASN G 103 GLN G 310 HIS H 96 ASN H 103 GLN H 127 ASN H 310 HIS I 96 ASN I 103 GLN I 127 ASN I 310 HIS J 96 ASN J 103 GLN J 127 ASN J 310 HIS K 96 ASN K 103 GLN K 127 ASN K 310 HIS L 96 ASN L 103 GLN L 310 HIS M 96 ASN M 103 GLN M 127 ASN M 310 HIS N 96 ASN N 103 GLN N 127 ASN N 310 HIS O 96 ASN O 103 GLN O 127 ASN O 310 HIS P 96 ASN P 103 GLN P 127 ASN P 310 HIS Q 96 ASN Q 103 GLN Q 127 ASN 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 127 ASN T 310 HIS U 96 ASN U 103 GLN U 127 ASN U 310 HIS V 96 ASN V 103 GLN V 127 ASN V 310 HIS W 96 ASN W 103 GLN W 127 ASN W 310 HIS X 96 ASN X 103 GLN X 127 ASN X 310 HIS Total number of N/Q/H flips: 89 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8637 moved from start: 0.1916 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= 0.138 Angle : 0.529 4.767 83952 Z= 0.280 Chirality : 0.044 0.136 8808 Planarity : 0.004 0.031 10824 Dihedral : 6.355 73.142 8112 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 5.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 2.61 % Allowed : 13.04 % Favored : 84.34 % 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: 0.42 (0.10), residues: 7392 helix: 0.82 (0.10), residues: 2880 sheet: 1.15 (0.13), residues: 1728 loop : -0.81 (0.12), residues: 2784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP X 302 HIS 0.004 0.001 HIS I 166 PHE 0.012 0.002 PHE K 163 TYR 0.009 0.001 TYR K 248 ARG 0.001 0.000 ARG K 14 *********************** 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 1462 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1294 time to evaluate : 5.670 Fit side-chains REVERT: A 91 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7957 (tttt) REVERT: B 91 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7965 (tttt) REVERT: C 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7967 (tttt) REVERT: D 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7967 (tttt) REVERT: E 91 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7964 (tttt) REVERT: F 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7966 (tttt) REVERT: G 91 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7966 (tttt) REVERT: H 91 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.7967 (tttt) REVERT: I 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7967 (tttt) REVERT: J 91 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.7967 (tttt) REVERT: K 91 LYS cc_start: 0.8365 (OUTLIER) cc_final: 0.7968 (tttt) REVERT: L 91 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7965 (tttt) REVERT: M 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7966 (tttt) REVERT: N 91 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7966 (tttt) REVERT: O 91 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7966 (tttt) REVERT: P 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7966 (tttt) REVERT: Q 91 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7964 (tttt) REVERT: R 91 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.7967 (tttt) REVERT: S 91 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7964 (tttt) REVERT: T 91 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7965 (tttt) REVERT: U 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7965 (tttt) REVERT: V 91 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7964 (tttt) REVERT: W 91 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7966 (tttt) REVERT: X 91 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7967 (tttt) outliers start: 168 outliers final: 72 residues processed: 1367 average time/residue: 1.5518 time to fit residues: 2689.5448 Evaluate side-chains 1318 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1222 time to evaluate : 5.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 TYR Chi-restraints excluded: chain A residue 91 LYS Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain B residue 77 TYR Chi-restraints excluded: chain B residue 91 LYS Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain C residue 77 TYR Chi-restraints excluded: chain C residue 91 LYS Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 272 GLU Chi-restraints excluded: chain D residue 77 TYR Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 272 GLU Chi-restraints excluded: chain E residue 77 TYR Chi-restraints excluded: chain E residue 91 LYS Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 272 GLU Chi-restraints excluded: chain F residue 77 TYR Chi-restraints excluded: chain F residue 91 LYS Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 272 GLU Chi-restraints excluded: chain G residue 77 TYR Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 272 GLU Chi-restraints excluded: chain H residue 77 TYR Chi-restraints excluded: chain H residue 91 LYS Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 272 GLU Chi-restraints excluded: chain I residue 77 TYR Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 272 GLU Chi-restraints excluded: chain J residue 77 TYR Chi-restraints excluded: chain J residue 91 LYS Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 272 GLU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 77 TYR Chi-restraints excluded: chain K residue 91 LYS Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 272 GLU Chi-restraints excluded: chain L residue 77 TYR Chi-restraints excluded: chain L residue 91 LYS Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 272 GLU Chi-restraints excluded: chain M residue 77 TYR Chi-restraints excluded: chain M residue 91 LYS Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 272 GLU Chi-restraints excluded: chain N residue 77 TYR Chi-restraints excluded: chain N residue 91 LYS Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 272 GLU Chi-restraints excluded: chain O residue 77 TYR Chi-restraints excluded: chain O residue 91 LYS Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 272 GLU Chi-restraints excluded: chain P residue 77 TYR Chi-restraints excluded: chain P residue 91 LYS Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 272 GLU Chi-restraints excluded: chain Q residue 77 TYR Chi-restraints excluded: chain Q residue 91 LYS Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain R residue 77 TYR Chi-restraints excluded: chain R residue 91 LYS Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 272 GLU Chi-restraints excluded: chain S residue 77 TYR Chi-restraints excluded: chain S residue 91 LYS Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 272 GLU Chi-restraints excluded: chain T residue 77 TYR Chi-restraints excluded: chain T residue 91 LYS Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 272 GLU Chi-restraints excluded: chain U residue 77 TYR Chi-restraints excluded: chain U residue 91 LYS Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 272 GLU Chi-restraints excluded: chain V residue 77 TYR Chi-restraints excluded: chain V residue 91 LYS Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 272 GLU Chi-restraints excluded: chain W residue 77 TYR Chi-restraints excluded: chain W residue 91 LYS Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 272 GLU Chi-restraints excluded: chain X residue 77 TYR Chi-restraints excluded: chain X residue 91 LYS Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 272 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 241 optimal weight: 8.9990 chunk 647 optimal weight: 9.9990 chunk 142 optimal weight: 10.0000 chunk 422 optimal weight: 7.9990 chunk 177 optimal weight: 0.8980 chunk 719 optimal weight: 3.9990 chunk 597 optimal weight: 9.9990 chunk 333 optimal weight: 1.9990 chunk 59 optimal weight: 9.9990 chunk 238 optimal weight: 8.9990 chunk 377 optimal weight: 0.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- 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: 0.8700 moved from start: 0.1754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 61872 Z= 0.253 Angle : 0.626 5.486 83952 Z= 0.336 Chirality : 0.047 0.152 8808 Planarity : 0.004 0.033 10824 Dihedral : 6.661 72.815 8112 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 5.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 2.22 % Allowed : 12.69 % Favored : 85.09 % 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: 0.24 (0.10), residues: 7392 helix: 0.75 (0.10), residues: 2880 sheet: 0.96 (0.13), residues: 1776 loop : -0.97 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP R 80 HIS 0.004 0.001 HIS A 166 PHE 0.021 0.002 PHE L 163 TYR 0.009 0.002 TYR K 179 ARG 0.002 0.000 ARG A 247 *********************** 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 1366 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 1223 time to evaluate : 5.674 Fit side-chains REVERT: A 91 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7946 (tttt) REVERT: A 170 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7124 (mp0) REVERT: B 91 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: B 170 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7128 (mp0) REVERT: C 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: C 170 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7126 (mp0) REVERT: D 91 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7946 (tttt) REVERT: D 170 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7130 (mp0) REVERT: E 91 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7945 (tttt) REVERT: E 170 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7130 (mp0) REVERT: F 91 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: F 170 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7129 (mp0) REVERT: G 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7946 (tttt) REVERT: G 170 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7128 (mp0) REVERT: H 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: H 170 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7126 (mp0) REVERT: I 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: I 170 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7126 (mp0) REVERT: J 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7945 (tttt) REVERT: J 170 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7127 (mp0) REVERT: K 91 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7945 (tttt) REVERT: K 170 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7142 (mp0) REVERT: L 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7945 (tttt) REVERT: L 170 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7126 (mp0) REVERT: M 91 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7943 (tttt) REVERT: M 170 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7129 (mp0) REVERT: N 91 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7946 (tttt) REVERT: N 170 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7127 (mp0) REVERT: O 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7945 (tttt) REVERT: O 170 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7126 (mp0) REVERT: P 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: P 170 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7127 (mp0) REVERT: Q 91 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: Q 170 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7127 (mp0) REVERT: R 91 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7946 (tttt) REVERT: R 170 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7130 (mp0) REVERT: S 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7946 (tttt) REVERT: S 170 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7130 (mp0) REVERT: T 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7946 (tttt) REVERT: T 170 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7127 (mp0) REVERT: U 91 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7943 (tttt) REVERT: U 170 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7128 (mp0) REVERT: V 91 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7945 (tttt) REVERT: V 170 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7130 (mp0) REVERT: W 91 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7944 (tttt) REVERT: W 170 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7129 (mp0) REVERT: X 91 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7947 (tttt) REVERT: X 170 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7130 (mp0) outliers start: 143 outliers final: 70 residues processed: 1271 average time/residue: 1.4959 time to fit residues: 2430.5410 Evaluate side-chains 1293 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 1175 time to evaluate : 5.796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 LYS Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain A residue 170 GLU Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 91 LYS Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 91 LYS Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 170 GLU Chi-restraints excluded: chain C residue 272 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 91 LYS Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 272 GLU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 91 LYS Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 170 GLU Chi-restraints excluded: chain E residue 272 GLU Chi-restraints excluded: chain F residue 64 GLU Chi-restraints excluded: chain F residue 91 LYS Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 170 GLU Chi-restraints excluded: chain F residue 272 GLU Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 170 GLU Chi-restraints excluded: chain G residue 272 GLU Chi-restraints excluded: chain H residue 64 GLU Chi-restraints excluded: chain H residue 91 LYS Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 170 GLU Chi-restraints excluded: chain H residue 272 GLU Chi-restraints excluded: chain I residue 64 GLU Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 170 GLU Chi-restraints excluded: chain I residue 272 GLU Chi-restraints excluded: chain J residue 64 GLU Chi-restraints excluded: chain J residue 91 LYS Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 170 GLU Chi-restraints excluded: chain J residue 272 GLU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 91 LYS Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 170 GLU Chi-restraints excluded: chain K residue 272 GLU Chi-restraints excluded: chain L residue 64 GLU Chi-restraints excluded: chain L residue 91 LYS Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 170 GLU Chi-restraints excluded: chain L residue 272 GLU Chi-restraints excluded: chain M residue 64 GLU Chi-restraints excluded: chain M residue 91 LYS Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 170 GLU Chi-restraints excluded: chain M residue 272 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 91 LYS Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 170 GLU Chi-restraints excluded: chain N residue 272 GLU Chi-restraints excluded: chain O residue 64 GLU Chi-restraints excluded: chain O residue 91 LYS Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 170 GLU Chi-restraints excluded: chain O residue 272 GLU Chi-restraints excluded: chain P residue 64 GLU Chi-restraints excluded: chain P residue 91 LYS Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 170 GLU Chi-restraints excluded: chain P residue 272 GLU Chi-restraints excluded: chain Q residue 64 GLU Chi-restraints excluded: chain Q residue 91 LYS Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 170 GLU Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain R residue 64 GLU Chi-restraints excluded: chain R residue 91 LYS Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 170 GLU Chi-restraints excluded: chain R residue 272 GLU Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 91 LYS Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 170 GLU Chi-restraints excluded: chain S residue 272 GLU Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 91 LYS Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 170 GLU Chi-restraints excluded: chain T residue 272 GLU Chi-restraints excluded: chain U residue 64 GLU Chi-restraints excluded: chain U residue 91 LYS Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 170 GLU Chi-restraints excluded: chain U residue 272 GLU Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 91 LYS Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 170 GLU Chi-restraints excluded: chain V residue 272 GLU Chi-restraints excluded: chain W residue 64 GLU Chi-restraints excluded: chain W residue 91 LYS Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain W residue 272 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 91 LYS Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 170 GLU Chi-restraints excluded: chain X residue 272 GLU 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: 9.9990 chunk 410 optimal weight: 10.0000 chunk 525 optimal weight: 6.9990 chunk 407 optimal weight: 4.9990 chunk 605 optimal weight: 8.9990 chunk 401 optimal weight: 3.9990 chunk 717 optimal weight: 8.9990 chunk 448 optimal weight: 9.9990 chunk 437 optimal weight: 9.9990 chunk 331 optimal weight: 0.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- 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: 0.8723 moved from start: 0.1732 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= 0.367 Angle : 0.697 6.027 83952 Z= 0.378 Chirality : 0.051 0.163 8808 Planarity : 0.005 0.037 10824 Dihedral : 6.902 73.606 8112 Min Nonbonded Distance : 2.310 Molprobity Statistics. All-atom Clashscore : 5.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 2.64 % Allowed : 11.91 % Favored : 85.45 % 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: 0.04 (0.10), residues: 7392 helix: 0.53 (0.10), residues: 2808 sheet: 0.91 (0.13), residues: 1776 loop : -1.02 (0.12), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP C 80 HIS 0.005 0.002 HIS A 166 PHE 0.025 0.003 PHE B 163 TYR 0.013 0.002 TYR A 179 ARG 0.002 0.001 ARG W 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 1394 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 1224 time to evaluate : 5.682 Fit side-chains REVERT: A 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: B 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: C 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: D 170 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7193 (mp0) REVERT: E 170 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: F 170 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: G 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: H 170 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7192 (mp0) REVERT: I 170 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7188 (mp0) REVERT: J 170 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: K 170 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: L 170 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7192 (mp0) REVERT: M 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: N 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7188 (mp0) REVERT: O 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: P 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: Q 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: R 170 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7193 (mp0) REVERT: S 170 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: T 170 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: U 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: V 170 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: W 170 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7190 (mp0) REVERT: X 170 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7193 (mp0) outliers start: 170 outliers final: 96 residues processed: 1298 average time/residue: 1.4144 time to fit residues: 2366.9868 Evaluate side-chains 1321 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1201 time to evaluate : 5.582 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 GLU Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 170 GLU Chi-restraints excluded: chain A residue 272 GLU Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 170 GLU Chi-restraints excluded: chain C residue 272 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 147 VAL Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 272 GLU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 170 GLU Chi-restraints excluded: chain E residue 272 GLU Chi-restraints excluded: chain F residue 64 GLU Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 170 GLU Chi-restraints excluded: chain F residue 272 GLU Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 147 VAL Chi-restraints excluded: chain G residue 170 GLU Chi-restraints excluded: chain G residue 272 GLU Chi-restraints excluded: chain H residue 64 GLU Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 170 GLU Chi-restraints excluded: chain H residue 272 GLU Chi-restraints excluded: chain I residue 64 GLU Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 170 GLU Chi-restraints excluded: chain I residue 272 GLU Chi-restraints excluded: chain J residue 64 GLU Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 170 GLU Chi-restraints excluded: chain J residue 272 GLU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 170 GLU Chi-restraints excluded: chain K residue 272 GLU Chi-restraints excluded: chain L residue 64 GLU Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 170 GLU Chi-restraints excluded: chain L residue 272 GLU Chi-restraints excluded: chain M residue 64 GLU Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 170 GLU Chi-restraints excluded: chain M residue 272 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 170 GLU Chi-restraints excluded: chain N residue 272 GLU Chi-restraints excluded: chain O residue 64 GLU Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 170 GLU Chi-restraints excluded: chain O residue 272 GLU Chi-restraints excluded: chain P residue 64 GLU Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 170 GLU Chi-restraints excluded: chain P residue 272 GLU Chi-restraints excluded: chain Q residue 64 GLU Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 147 VAL Chi-restraints excluded: chain Q residue 170 GLU Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain R residue 64 GLU Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 170 GLU Chi-restraints excluded: chain R residue 272 GLU Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 170 GLU Chi-restraints excluded: chain S residue 272 GLU Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 170 GLU Chi-restraints excluded: chain T residue 272 GLU Chi-restraints excluded: chain U residue 64 GLU Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 170 GLU Chi-restraints excluded: chain U residue 272 GLU Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain V residue 170 GLU Chi-restraints excluded: chain V residue 272 GLU Chi-restraints excluded: chain W residue 64 GLU Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain W residue 272 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 147 VAL Chi-restraints excluded: chain X residue 170 GLU Chi-restraints excluded: chain X residue 272 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 443 optimal weight: 7.9990 chunk 286 optimal weight: 6.9990 chunk 428 optimal weight: 2.9990 chunk 216 optimal weight: 2.9990 chunk 140 optimal weight: 8.9990 chunk 138 optimal weight: 6.9990 chunk 455 optimal weight: 4.9990 chunk 488 optimal weight: 9.9990 chunk 354 optimal weight: 0.9990 chunk 66 optimal weight: 5.9990 chunk 563 optimal weight: 0.9980 overall best weight: 2.5988 ------------------------------------------------------------------------------- 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 275 GLN B 310 HIS C 103 GLN C 275 GLN C 310 HIS D 103 GLN D 275 GLN D 310 HIS E 103 GLN E 275 GLN E 310 HIS F 103 GLN F 275 GLN F 310 HIS G 103 GLN G 275 GLN G 310 HIS H 103 GLN H 275 GLN H 310 HIS I 103 GLN I 275 GLN I 310 HIS J 103 GLN J 275 GLN J 310 HIS K 103 GLN K 275 GLN K 310 HIS L 103 GLN L 275 GLN L 310 HIS M 103 GLN M 275 GLN M 310 HIS N 103 GLN N 275 GLN N 310 HIS O 103 GLN O 275 GLN O 310 HIS P 103 GLN P 275 GLN P 310 HIS Q 103 GLN Q 275 GLN Q 310 HIS R 103 GLN R 310 HIS S 103 GLN S 275 GLN S 310 HIS T 103 GLN T 275 GLN T 310 HIS U 103 GLN U 275 GLN U 310 HIS V 103 GLN V 275 GLN V 310 HIS W 103 GLN W 275 GLN W 310 HIS X 103 GLN X 275 GLN X 310 HIS Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.1784 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= 0.227 Angle : 0.620 5.682 83952 Z= 0.331 Chirality : 0.047 0.151 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.736 74.111 8112 Min Nonbonded Distance : 2.276 Molprobity Statistics. All-atom Clashscore : 5.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 2.53 % Allowed : 12.03 % Favored : 85.43 % 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: 0.22 (0.10), residues: 7392 helix: 0.72 (0.10), residues: 2904 sheet: 1.04 (0.13), residues: 1752 loop : -1.03 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP I 80 HIS 0.005 0.001 HIS C 251 PHE 0.020 0.002 PHE D 163 TYR 0.009 0.002 TYR A 179 ARG 0.002 0.000 ARG S 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 1409 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 1246 time to evaluate : 6.219 Fit side-chains REVERT: A 170 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: B 170 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: C 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7144 (mp0) REVERT: D 170 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7148 (mp0) REVERT: E 170 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7147 (mp0) REVERT: F 170 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7144 (mp0) REVERT: G 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: H 170 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7146 (mp0) REVERT: I 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7144 (mp0) REVERT: J 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: K 170 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7147 (mp0) REVERT: L 170 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7143 (mp0) REVERT: M 170 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7144 (mp0) REVERT: N 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: O 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7143 (mp0) REVERT: P 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: Q 170 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7144 (mp0) REVERT: R 170 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7148 (mp0) REVERT: S 170 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7147 (mp0) REVERT: T 170 GLU cc_start: 0.8037 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: U 170 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7144 (mp0) REVERT: V 170 GLU cc_start: 0.8037 (OUTLIER) cc_final: 0.7147 (mp0) REVERT: W 170 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: X 170 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.7148 (mp0) outliers start: 163 outliers final: 96 residues processed: 1313 average time/residue: 1.4429 time to fit residues: 2436.3397 Evaluate side-chains 1319 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1199 time to evaluate : 5.580 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 170 GLU Chi-restraints excluded: chain A residue 272 GLU Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 170 GLU Chi-restraints excluded: chain C residue 272 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 147 VAL Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 272 GLU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 170 GLU Chi-restraints excluded: chain E residue 272 GLU Chi-restraints excluded: chain F residue 64 GLU Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 170 GLU Chi-restraints excluded: chain F residue 272 GLU Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 147 VAL Chi-restraints excluded: chain G residue 170 GLU Chi-restraints excluded: chain G residue 272 GLU Chi-restraints excluded: chain H residue 64 GLU Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 170 GLU Chi-restraints excluded: chain H residue 272 GLU Chi-restraints excluded: chain I residue 64 GLU Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 170 GLU Chi-restraints excluded: chain I residue 272 GLU Chi-restraints excluded: chain J residue 64 GLU Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 170 GLU Chi-restraints excluded: chain J residue 272 GLU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 106 ASP Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 170 GLU Chi-restraints excluded: chain K residue 272 GLU Chi-restraints excluded: chain L residue 64 GLU Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 170 GLU Chi-restraints excluded: chain L residue 272 GLU Chi-restraints excluded: chain M residue 64 GLU Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 170 GLU Chi-restraints excluded: chain M residue 272 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 170 GLU Chi-restraints excluded: chain N residue 272 GLU Chi-restraints excluded: chain O residue 64 GLU Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 170 GLU Chi-restraints excluded: chain O residue 272 GLU Chi-restraints excluded: chain P residue 64 GLU Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 170 GLU Chi-restraints excluded: chain P residue 272 GLU Chi-restraints excluded: chain Q residue 64 GLU Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 147 VAL Chi-restraints excluded: chain Q residue 170 GLU Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain R residue 64 GLU Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 170 GLU Chi-restraints excluded: chain R residue 272 GLU Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 170 GLU Chi-restraints excluded: chain S residue 272 GLU Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 170 GLU Chi-restraints excluded: chain T residue 272 GLU Chi-restraints excluded: chain U residue 64 GLU Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 170 GLU Chi-restraints excluded: chain U residue 272 GLU Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain V residue 170 GLU Chi-restraints excluded: chain V residue 272 GLU Chi-restraints excluded: chain W residue 64 GLU Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain W residue 272 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 147 VAL Chi-restraints excluded: chain X residue 170 GLU Chi-restraints excluded: chain X residue 272 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 652 optimal weight: 0.0370 chunk 686 optimal weight: 9.9990 chunk 626 optimal weight: 9.9990 chunk 668 optimal weight: 10.0000 chunk 402 optimal weight: 8.9990 chunk 291 optimal weight: 6.9990 chunk 524 optimal weight: 1.9990 chunk 205 optimal weight: 2.9990 chunk 603 optimal weight: 9.9990 chunk 632 optimal weight: 9.9990 chunk 665 optimal weight: 9.9990 overall best weight: 4.2066 ------------------------------------------------------------------------------- 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: 0.8714 moved from start: 0.1752 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 61872 Z= 0.314 Angle : 0.672 6.417 83952 Z= 0.363 Chirality : 0.049 0.158 8808 Planarity : 0.005 0.032 10824 Dihedral : 6.896 74.912 8112 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 2.24 % Allowed : 12.31 % Favored : 85.45 % 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: 0.11 (0.10), residues: 7392 helix: 0.64 (0.10), residues: 2904 sheet: 0.98 (0.13), residues: 1752 loop : -1.09 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 80 HIS 0.005 0.001 HIS B 251 PHE 0.023 0.003 PHE B 163 TYR 0.012 0.002 TYR K 179 ARG 0.002 0.000 ARG I 291 *********************** 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 1392 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1248 time to evaluate : 5.800 Fit side-chains REVERT: A 170 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7176 (mp0) REVERT: B 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: C 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7176 (mp0) REVERT: D 170 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7180 (mp0) REVERT: E 170 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7180 (mp0) REVERT: F 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7179 (mp0) REVERT: G 170 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7178 (mp0) REVERT: H 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: I 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7176 (mp0) REVERT: J 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7178 (mp0) REVERT: K 170 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7175 (mp0) REVERT: L 170 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: M 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7178 (mp0) REVERT: N 170 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: O 170 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: P 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7176 (mp0) REVERT: Q 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7176 (mp0) REVERT: R 170 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7179 (mp0) REVERT: S 170 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7180 (mp0) REVERT: T 170 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7178 (mp0) REVERT: U 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7178 (mp0) REVERT: V 170 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7179 (mp0) REVERT: W 170 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7179 (mp0) REVERT: X 170 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7180 (mp0) outliers start: 144 outliers final: 95 residues processed: 1296 average time/residue: 1.4154 time to fit residues: 2369.6087 Evaluate side-chains 1319 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1200 time to evaluate : 5.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 170 GLU Chi-restraints excluded: chain A residue 272 GLU Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 170 GLU Chi-restraints excluded: chain C residue 272 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 147 VAL Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 272 GLU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 170 GLU Chi-restraints excluded: chain E residue 272 GLU Chi-restraints excluded: chain F residue 64 GLU Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 170 GLU Chi-restraints excluded: chain F residue 272 GLU Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 147 VAL Chi-restraints excluded: chain G residue 170 GLU Chi-restraints excluded: chain G residue 272 GLU Chi-restraints excluded: chain H residue 64 GLU Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 170 GLU Chi-restraints excluded: chain H residue 272 GLU Chi-restraints excluded: chain I residue 64 GLU Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 170 GLU Chi-restraints excluded: chain I residue 272 GLU Chi-restraints excluded: chain J residue 64 GLU Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 170 GLU Chi-restraints excluded: chain J residue 272 GLU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 170 GLU Chi-restraints excluded: chain K residue 272 GLU Chi-restraints excluded: chain L residue 64 GLU Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 170 GLU Chi-restraints excluded: chain L residue 272 GLU Chi-restraints excluded: chain M residue 64 GLU Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 170 GLU Chi-restraints excluded: chain M residue 272 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 170 GLU Chi-restraints excluded: chain N residue 272 GLU Chi-restraints excluded: chain O residue 64 GLU Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 170 GLU Chi-restraints excluded: chain O residue 272 GLU Chi-restraints excluded: chain P residue 64 GLU Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 170 GLU Chi-restraints excluded: chain P residue 272 GLU Chi-restraints excluded: chain Q residue 64 GLU Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 147 VAL Chi-restraints excluded: chain Q residue 170 GLU Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain R residue 64 GLU Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 170 GLU Chi-restraints excluded: chain R residue 272 GLU Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 170 GLU Chi-restraints excluded: chain S residue 272 GLU Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 170 GLU Chi-restraints excluded: chain T residue 272 GLU Chi-restraints excluded: chain U residue 64 GLU Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 170 GLU Chi-restraints excluded: chain U residue 272 GLU Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain V residue 170 GLU Chi-restraints excluded: chain V residue 272 GLU Chi-restraints excluded: chain W residue 64 GLU Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain W residue 272 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 147 VAL Chi-restraints excluded: chain X residue 170 GLU Chi-restraints excluded: chain X residue 272 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 744 random chunks: chunk 438 optimal weight: 5.9990 chunk 706 optimal weight: 0.7980 chunk 431 optimal weight: 2.9990 chunk 335 optimal weight: 3.9990 chunk 491 optimal weight: 8.9990 chunk 741 optimal weight: 2.9990 chunk 682 optimal weight: 10.0000 chunk 590 optimal weight: 0.4980 chunk 61 optimal weight: 5.9990 chunk 455 optimal weight: 6.9990 chunk 361 optimal weight: 9.9990 overall best weight: 2.2586 ------------------------------------------------------------------------------- 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: 0.8689 moved from start: 0.1812 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= 0.209 Angle : 0.612 5.944 83952 Z= 0.325 Chirality : 0.047 0.153 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.698 74.592 8112 Min Nonbonded Distance : 2.267 Molprobity Statistics. All-atom Clashscore : 5.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 2.27 % Allowed : 12.28 % Favored : 85.45 % 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: 0.19 (0.10), residues: 7392 helix: 0.68 (0.10), residues: 2880 sheet: 0.99 (0.13), residues: 1776 loop : -1.00 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP O 80 HIS 0.004 0.001 HIS W 251 PHE 0.019 0.002 PHE X 163 TYR 0.009 0.002 TYR A 77 ARG 0.001 0.000 ARG P 291 ********************** 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 1414 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1268 time to evaluate : 5.663 Fit side-chains REVERT: A 170 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7136 (mp0) REVERT: B 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: C 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7139 (mp0) REVERT: D 170 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7142 (mp0) REVERT: E 170 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: F 170 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: G 170 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7139 (mp0) REVERT: H 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: I 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: J 170 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: K 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: L 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: M 170 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: N 170 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7139 (mp0) REVERT: O 170 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7138 (mp0) REVERT: P 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: Q 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: R 170 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: S 170 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7142 (mp0) REVERT: T 170 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7139 (mp0) REVERT: U 170 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: V 170 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: W 170 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7140 (mp0) REVERT: X 170 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7143 (mp0) outliers start: 146 outliers final: 95 residues processed: 1295 average time/residue: 1.4082 time to fit residues: 2360.3400 Evaluate side-chains 1317 residues out of total 6432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1198 time to evaluate : 5.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 CYS Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 170 GLU Chi-restraints excluded: chain A residue 272 GLU Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 104 CYS Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 170 GLU Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 104 CYS Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 170 GLU Chi-restraints excluded: chain C residue 272 GLU Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 104 CYS Chi-restraints excluded: chain D residue 147 VAL Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 272 GLU Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 104 CYS Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 170 GLU Chi-restraints excluded: chain E residue 272 GLU Chi-restraints excluded: chain F residue 64 GLU Chi-restraints excluded: chain F residue 104 CYS Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 170 GLU Chi-restraints excluded: chain F residue 272 GLU Chi-restraints excluded: chain G residue 64 GLU Chi-restraints excluded: chain G residue 104 CYS Chi-restraints excluded: chain G residue 147 VAL Chi-restraints excluded: chain G residue 170 GLU Chi-restraints excluded: chain G residue 272 GLU Chi-restraints excluded: chain H residue 64 GLU Chi-restraints excluded: chain H residue 104 CYS Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 170 GLU Chi-restraints excluded: chain H residue 272 GLU Chi-restraints excluded: chain I residue 64 GLU Chi-restraints excluded: chain I residue 104 CYS Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 170 GLU Chi-restraints excluded: chain I residue 272 GLU Chi-restraints excluded: chain J residue 64 GLU Chi-restraints excluded: chain J residue 104 CYS Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 170 GLU Chi-restraints excluded: chain J residue 272 GLU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 104 CYS Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 170 GLU Chi-restraints excluded: chain K residue 272 GLU Chi-restraints excluded: chain L residue 64 GLU Chi-restraints excluded: chain L residue 104 CYS Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 170 GLU Chi-restraints excluded: chain L residue 272 GLU Chi-restraints excluded: chain M residue 64 GLU Chi-restraints excluded: chain M residue 104 CYS Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 170 GLU Chi-restraints excluded: chain M residue 272 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 104 CYS Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 170 GLU Chi-restraints excluded: chain N residue 272 GLU Chi-restraints excluded: chain O residue 64 GLU Chi-restraints excluded: chain O residue 104 CYS Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 170 GLU Chi-restraints excluded: chain O residue 272 GLU Chi-restraints excluded: chain P residue 64 GLU Chi-restraints excluded: chain P residue 104 CYS Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 170 GLU Chi-restraints excluded: chain P residue 272 GLU Chi-restraints excluded: chain Q residue 64 GLU Chi-restraints excluded: chain Q residue 104 CYS Chi-restraints excluded: chain Q residue 147 VAL Chi-restraints excluded: chain Q residue 170 GLU Chi-restraints excluded: chain Q residue 272 GLU Chi-restraints excluded: chain R residue 64 GLU Chi-restraints excluded: chain R residue 104 CYS Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 170 GLU Chi-restraints excluded: chain R residue 272 GLU Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 104 CYS Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 170 GLU Chi-restraints excluded: chain S residue 272 GLU Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 104 CYS Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 170 GLU Chi-restraints excluded: chain T residue 272 GLU Chi-restraints excluded: chain U residue 64 GLU Chi-restraints excluded: chain U residue 104 CYS Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 170 GLU Chi-restraints excluded: chain U residue 272 GLU Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 104 CYS Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain V residue 170 GLU Chi-restraints excluded: chain V residue 272 GLU Chi-restraints excluded: chain W residue 64 GLU Chi-restraints excluded: chain W residue 104 CYS Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain W residue 272 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 104 CYS Chi-restraints excluded: chain X residue 147 VAL Chi-restraints excluded: chain X residue 170 GLU Chi-restraints excluded: chain X residue 272 GLU 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: 8.9990 chunk 180 optimal weight: 5.9990 chunk 544 optimal weight: 10.0000 chunk 87 optimal weight: 5.9990 chunk 164 optimal weight: 2.9990 chunk 591 optimal weight: 0.3980 chunk 247 optimal weight: 6.9990 chunk 607 optimal weight: 0.9980 chunk 74 optimal weight: 9.9990 chunk 108 optimal weight: 9.9990 overall best weight: 3.2786 ------------------------------------------------------------------------------- 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 = 0.3377 r_free = 0.3377 target = 0.123699 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.103989 restraints weight = 48524.154| |-----------------------------------------------------------------------------| r_work (start): 0.3104 rms_B_bonded: 0.90 r_work: 0.2977 rms_B_bonded: 1.37 restraints_weight: 0.5000 r_work: 0.2841 rms_B_bonded: 2.27 restraints_weight: 0.2500 r_work (final): 0.2841 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8926 moved from start: 0.1775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 61872 Z= 0.262 Angle : 0.642 6.333 83952 Z= 0.345 Chirality : 0.048 0.157 8808 Planarity : 0.004 0.032 10824 Dihedral : 6.797 74.683 8112 Min Nonbonded Distance : 2.292 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 1.87 % Allowed : 12.69 % Favored : 85.45 % 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: 0.67 (0.10), residues: 2880 sheet: 0.96 (0.13), residues: 1776 loop : -1.02 (0.12), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP G 80 HIS 0.005 0.001 HIS W 251 PHE 0.021 0.002 PHE H 163 TYR 0.009 0.002 TYR D 286 ARG 0.002 0.000 ARG A 291 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 32750.56 seconds wall clock time: 564 minutes 16.35 seconds (33856.35 seconds total)