Starting phenix.real_space_refine on Fri Feb 16 04:44:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dna_27560/02_2024/8dna_27560.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dna_27560/02_2024/8dna_27560.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.77 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dna_27560/02_2024/8dna_27560.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dna_27560/02_2024/8dna_27560.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dna_27560/02_2024/8dna_27560.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dna_27560/02_2024/8dna_27560.pdb" } resolution = 2.77 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= 0.005 sd= 0.060 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 300 5.16 5 C 75060 2.51 5 N 20880 2.21 5 O 24180 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 89": "OD1" <-> "OD2" Residue "A GLU 123": "OE1" <-> "OE2" Residue "B PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 89": "OD1" <-> "OD2" Residue "B GLU 123": "OE1" <-> "OE2" Residue "C PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 89": "OD1" <-> "OD2" Residue "C GLU 123": "OE1" <-> "OE2" Residue "D PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 89": "OD1" <-> "OD2" Residue "D GLU 123": "OE1" <-> "OE2" Residue "E PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 89": "OD1" <-> "OD2" Residue "E GLU 123": "OE1" <-> "OE2" Residue "F PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 89": "OD1" <-> "OD2" Residue "F GLU 123": "OE1" <-> "OE2" Residue "G PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 89": "OD1" <-> "OD2" Residue "G GLU 123": "OE1" <-> "OE2" Residue "H PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 89": "OD1" <-> "OD2" Residue "H GLU 123": "OE1" <-> "OE2" Residue "I PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 89": "OD1" <-> "OD2" Residue "I GLU 123": "OE1" <-> "OE2" Residue "J PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 89": "OD1" <-> "OD2" Residue "J GLU 123": "OE1" <-> "OE2" Residue "K PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 89": "OD1" <-> "OD2" Residue "K GLU 123": "OE1" <-> "OE2" Residue "L PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 89": "OD1" <-> "OD2" Residue "L GLU 123": "OE1" <-> "OE2" Residue "M PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 89": "OD1" <-> "OD2" Residue "M GLU 123": "OE1" <-> "OE2" Residue "N PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 89": "OD1" <-> "OD2" Residue "N GLU 123": "OE1" <-> "OE2" Residue "O PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 89": "OD1" <-> "OD2" Residue "O GLU 123": "OE1" <-> "OE2" Residue "P PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 89": "OD1" <-> "OD2" Residue "P GLU 123": "OE1" <-> "OE2" Residue "Q PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 89": "OD1" <-> "OD2" Residue "Q GLU 123": "OE1" <-> "OE2" Residue "R PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 89": "OD1" <-> "OD2" Residue "R GLU 123": "OE1" <-> "OE2" Residue "S PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 89": "OD1" <-> "OD2" Residue "S GLU 123": "OE1" <-> "OE2" Residue "T PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 89": "OD1" <-> "OD2" Residue "T GLU 123": "OE1" <-> "OE2" Residue "U PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 89": "OD1" <-> "OD2" Residue "U GLU 123": "OE1" <-> "OE2" Residue "V PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 89": "OD1" <-> "OD2" Residue "V GLU 123": "OE1" <-> "OE2" Residue "W PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 89": "OD1" <-> "OD2" Residue "W GLU 123": "OE1" <-> "OE2" Residue "X PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 89": "OD1" <-> "OD2" Residue "X GLU 123": "OE1" <-> "OE2" Residue "Y PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 89": "OD1" <-> "OD2" Residue "Y GLU 123": "OE1" <-> "OE2" Residue "Z PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 89": "OD1" <-> "OD2" Residue "Z GLU 123": "OE1" <-> "OE2" Residue "0 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 89": "OD1" <-> "OD2" Residue "0 GLU 123": "OE1" <-> "OE2" Residue "1 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 89": "OD1" <-> "OD2" Residue "1 GLU 123": "OE1" <-> "OE2" Residue "2 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 89": "OD1" <-> "OD2" Residue "2 GLU 123": "OE1" <-> "OE2" Residue "3 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 89": "OD1" <-> "OD2" Residue "3 GLU 123": "OE1" <-> "OE2" Residue "4 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 89": "OD1" <-> "OD2" Residue "4 GLU 123": "OE1" <-> "OE2" Residue "5 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 89": "OD1" <-> "OD2" Residue "5 GLU 123": "OE1" <-> "OE2" Residue "6 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 89": "OD1" <-> "OD2" Residue "6 GLU 123": "OE1" <-> "OE2" Residue "7 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 89": "OD1" <-> "OD2" Residue "7 GLU 123": "OE1" <-> "OE2" Residue "8 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 89": "OD1" <-> "OD2" Residue "8 GLU 123": "OE1" <-> "OE2" Residue "9 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 89": "OD1" <-> "OD2" Residue "9 GLU 123": "OE1" <-> "OE2" Residue "a PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 89": "OD1" <-> "OD2" Residue "a GLU 123": "OE1" <-> "OE2" Residue "b PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 89": "OD1" <-> "OD2" Residue "b GLU 123": "OE1" <-> "OE2" Residue "c PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 89": "OD1" <-> "OD2" Residue "c GLU 123": "OE1" <-> "OE2" Residue "d PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 89": "OD1" <-> "OD2" Residue "d GLU 123": "OE1" <-> "OE2" Residue "e PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 89": "OD1" <-> "OD2" Residue "e GLU 123": "OE1" <-> "OE2" Residue "f PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 89": "OD1" <-> "OD2" Residue "f GLU 123": "OE1" <-> "OE2" Residue "g PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 89": "OD1" <-> "OD2" Residue "g GLU 123": "OE1" <-> "OE2" Residue "h PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 89": "OD1" <-> "OD2" Residue "h GLU 123": "OE1" <-> "OE2" Residue "i PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 89": "OD1" <-> "OD2" Residue "i GLU 123": "OE1" <-> "OE2" Residue "j PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 89": "OD1" <-> "OD2" Residue "j GLU 123": "OE1" <-> "OE2" Residue "k PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 89": "OD1" <-> "OD2" Residue "k GLU 123": "OE1" <-> "OE2" Residue "l PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 89": "OD1" <-> "OD2" Residue "l GLU 123": "OE1" <-> "OE2" Residue "m PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 89": "OD1" <-> "OD2" Residue "m GLU 123": "OE1" <-> "OE2" Residue "n PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 89": "OD1" <-> "OD2" Residue "n GLU 123": "OE1" <-> "OE2" Residue "o PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 89": "OD1" <-> "OD2" Residue "o GLU 123": "OE1" <-> "OE2" Residue "p PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 89": "OD1" <-> "OD2" Residue "p GLU 123": "OE1" <-> "OE2" Residue "q PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 89": "OD1" <-> "OD2" Residue "q GLU 123": "OE1" <-> "OE2" Residue "r PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 89": "OD1" <-> "OD2" Residue "r GLU 123": "OE1" <-> "OE2" Residue "s PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 89": "OD1" <-> "OD2" Residue "s GLU 123": "OE1" <-> "OE2" Residue "t PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 89": "OD1" <-> "OD2" Residue "t GLU 123": "OE1" <-> "OE2" Residue "u PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 89": "OD1" <-> "OD2" Residue "u GLU 123": "OE1" <-> "OE2" Residue "v PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 89": "OD1" <-> "OD2" Residue "v GLU 123": "OE1" <-> "OE2" Residue "w PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 89": "OD1" <-> "OD2" Residue "w GLU 123": "OE1" <-> "OE2" Residue "x PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 89": "OD1" <-> "OD2" Residue "x GLU 123": "OE1" <-> "OE2" Time to flip residues: 0.34s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 120420 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "B" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "C" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "D" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "E" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "F" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "G" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "H" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "I" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "J" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "K" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "L" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "M" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "N" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "O" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "P" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "Q" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "R" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "S" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "T" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "U" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "V" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "W" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "X" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "Y" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "Z" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "0" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "1" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "2" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "3" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "4" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "5" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "6" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "7" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "8" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "9" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "a" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "b" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "c" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "d" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "e" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "f" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "g" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "h" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "i" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "j" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "k" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "l" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "m" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "n" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "o" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "p" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "q" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "r" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "s" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "t" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "u" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "v" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "w" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "x" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2007 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 249} Time building chain proxies: 46.23, per 1000 atoms: 0.38 Number of scatterers: 120420 At special positions: 0 Unit cell: (244.79, 244.79, 244.79, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 300 16.00 O 24180 8.00 N 20880 7.00 C 75060 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.34 Conformation dependent library (CDL) restraints added in 16.2 seconds 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29400 Finding SS restraints... Secondary structure from input PDB file: 540 helices and 300 sheets defined 38.3% alpha, 30.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.26 Creating SS restraints... Processing helix chain 'A' and resid 5 through 9 Processing helix chain 'A' and resid 12 through 31 Processing helix chain 'A' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL A 36 " --> pdb=" O GLY A 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU A 92 " --> pdb=" O ILE A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 120 Processing helix chain 'A' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA A 151 " --> pdb=" O GLN A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 183 Processing helix chain 'A' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS A 193 " --> pdb=" O PRO A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 258 No H-bonds generated for 'chain 'A' and resid 256 through 258' Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 12 through 31 Processing helix chain 'B' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL B 36 " --> pdb=" O GLY B 33 " (cutoff:3.500A) Processing helix chain 'B' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU B 92 " --> pdb=" O ILE B 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 120 Processing helix chain 'B' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA B 151 " --> pdb=" O GLN B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 183 Processing helix chain 'B' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS B 193 " --> pdb=" O PRO B 189 " (cutoff:3.500A) Processing helix chain 'B' and resid 256 through 258 No H-bonds generated for 'chain 'B' and resid 256 through 258' Processing helix chain 'C' and resid 5 through 9 Processing helix chain 'C' and resid 12 through 31 Processing helix chain 'C' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL C 36 " --> pdb=" O GLY C 33 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU C 92 " --> pdb=" O ILE C 88 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 120 Processing helix chain 'C' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA C 151 " --> pdb=" O GLN C 147 " (cutoff:3.500A) Processing helix chain 'C' and resid 173 through 183 Processing helix chain 'C' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS C 193 " --> pdb=" O PRO C 189 " (cutoff:3.500A) Processing helix chain 'C' and resid 256 through 258 No H-bonds generated for 'chain 'C' and resid 256 through 258' Processing helix chain 'D' and resid 5 through 9 Processing helix chain 'D' and resid 12 through 31 Processing helix chain 'D' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL D 36 " --> pdb=" O GLY D 33 " (cutoff:3.500A) Processing helix chain 'D' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU D 92 " --> pdb=" O ILE D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 120 Processing helix chain 'D' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA D 151 " --> pdb=" O GLN D 147 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 183 Processing helix chain 'D' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS D 193 " --> pdb=" O PRO D 189 " (cutoff:3.500A) Processing helix chain 'D' and resid 256 through 258 No H-bonds generated for 'chain 'D' and resid 256 through 258' Processing helix chain 'E' and resid 5 through 9 Processing helix chain 'E' and resid 12 through 31 Processing helix chain 'E' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL E 36 " --> pdb=" O GLY E 33 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU E 92 " --> pdb=" O ILE E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 120 Processing helix chain 'E' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA E 151 " --> pdb=" O GLN E 147 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 183 Processing helix chain 'E' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS E 193 " --> pdb=" O PRO E 189 " (cutoff:3.500A) Processing helix chain 'E' and resid 256 through 258 No H-bonds generated for 'chain 'E' and resid 256 through 258' Processing helix chain 'F' and resid 5 through 9 Processing helix chain 'F' and resid 12 through 31 Processing helix chain 'F' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL F 36 " --> pdb=" O GLY F 33 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU F 92 " --> pdb=" O ILE F 88 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 120 Processing helix chain 'F' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA F 151 " --> pdb=" O GLN F 147 " (cutoff:3.500A) Processing helix chain 'F' and resid 173 through 183 Processing helix chain 'F' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS F 193 " --> pdb=" O PRO F 189 " (cutoff:3.500A) Processing helix chain 'F' and resid 256 through 258 No H-bonds generated for 'chain 'F' and resid 256 through 258' Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 12 through 31 Processing helix chain 'G' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL G 36 " --> pdb=" O GLY G 33 " (cutoff:3.500A) Processing helix chain 'G' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU G 92 " --> pdb=" O ILE G 88 " (cutoff:3.500A) Processing helix chain 'G' and resid 100 through 120 Processing helix chain 'G' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA G 151 " --> pdb=" O GLN G 147 " (cutoff:3.500A) Processing helix chain 'G' and resid 173 through 183 Processing helix chain 'G' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS G 193 " --> pdb=" O PRO G 189 " (cutoff:3.500A) Processing helix chain 'G' and resid 256 through 258 No H-bonds generated for 'chain 'G' and resid 256 through 258' Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 12 through 31 Processing helix chain 'H' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL H 36 " --> pdb=" O GLY H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU H 92 " --> pdb=" O ILE H 88 " (cutoff:3.500A) Processing helix chain 'H' and resid 100 through 120 Processing helix chain 'H' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA H 151 " --> pdb=" O GLN H 147 " (cutoff:3.500A) Processing helix chain 'H' and resid 173 through 183 Processing helix chain 'H' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS H 193 " --> pdb=" O PRO H 189 " (cutoff:3.500A) Processing helix chain 'H' and resid 256 through 258 No H-bonds generated for 'chain 'H' and resid 256 through 258' Processing helix chain 'I' and resid 5 through 9 Processing helix chain 'I' and resid 12 through 31 Processing helix chain 'I' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL I 36 " --> pdb=" O GLY I 33 " (cutoff:3.500A) Processing helix chain 'I' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU I 92 " --> pdb=" O ILE I 88 " (cutoff:3.500A) Processing helix chain 'I' and resid 100 through 120 Processing helix chain 'I' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA I 151 " --> pdb=" O GLN I 147 " (cutoff:3.500A) Processing helix chain 'I' and resid 173 through 183 Processing helix chain 'I' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS I 193 " --> pdb=" O PRO I 189 " (cutoff:3.500A) Processing helix chain 'I' and resid 256 through 258 No H-bonds generated for 'chain 'I' and resid 256 through 258' Processing helix chain 'J' and resid 5 through 9 Processing helix chain 'J' and resid 12 through 31 Processing helix chain 'J' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL J 36 " --> pdb=" O GLY J 33 " (cutoff:3.500A) Processing helix chain 'J' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU J 92 " --> pdb=" O ILE J 88 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 120 Processing helix chain 'J' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA J 151 " --> pdb=" O GLN J 147 " (cutoff:3.500A) Processing helix chain 'J' and resid 173 through 183 Processing helix chain 'J' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS J 193 " --> pdb=" O PRO J 189 " (cutoff:3.500A) Processing helix chain 'J' and resid 256 through 258 No H-bonds generated for 'chain 'J' and resid 256 through 258' Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 12 through 31 Processing helix chain 'K' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL K 36 " --> pdb=" O GLY K 33 " (cutoff:3.500A) Processing helix chain 'K' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU K 92 " --> pdb=" O ILE K 88 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 120 Processing helix chain 'K' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA K 151 " --> pdb=" O GLN K 147 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 183 Processing helix chain 'K' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS K 193 " --> pdb=" O PRO K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 256 through 258 No H-bonds generated for 'chain 'K' and resid 256 through 258' Processing helix chain 'L' and resid 5 through 9 Processing helix chain 'L' and resid 12 through 31 Processing helix chain 'L' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL L 36 " --> pdb=" O GLY L 33 " (cutoff:3.500A) Processing helix chain 'L' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU L 92 " --> pdb=" O ILE L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 100 through 120 Processing helix chain 'L' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA L 151 " --> pdb=" O GLN L 147 " (cutoff:3.500A) Processing helix chain 'L' and resid 173 through 183 Processing helix chain 'L' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS L 193 " --> pdb=" O PRO L 189 " (cutoff:3.500A) Processing helix chain 'L' and resid 256 through 258 No H-bonds generated for 'chain 'L' and resid 256 through 258' Processing helix chain 'M' and resid 5 through 9 Processing helix chain 'M' and resid 12 through 31 Processing helix chain 'M' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL M 36 " --> pdb=" O GLY M 33 " (cutoff:3.500A) Processing helix chain 'M' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU M 92 " --> pdb=" O ILE M 88 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 120 Processing helix chain 'M' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA M 151 " --> pdb=" O GLN M 147 " (cutoff:3.500A) Processing helix chain 'M' and resid 173 through 183 Processing helix chain 'M' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS M 193 " --> pdb=" O PRO M 189 " (cutoff:3.500A) Processing helix chain 'M' and resid 256 through 258 No H-bonds generated for 'chain 'M' and resid 256 through 258' Processing helix chain 'N' and resid 5 through 9 Processing helix chain 'N' and resid 12 through 31 Processing helix chain 'N' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL N 36 " --> pdb=" O GLY N 33 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU N 92 " --> pdb=" O ILE N 88 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 120 Processing helix chain 'N' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA N 151 " --> pdb=" O GLN N 147 " (cutoff:3.500A) Processing helix chain 'N' and resid 173 through 183 Processing helix chain 'N' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS N 193 " --> pdb=" O PRO N 189 " (cutoff:3.500A) Processing helix chain 'N' and resid 256 through 258 No H-bonds generated for 'chain 'N' and resid 256 through 258' Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 12 through 31 Processing helix chain 'O' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL O 36 " --> pdb=" O GLY O 33 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU O 92 " --> pdb=" O ILE O 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 120 Processing helix chain 'O' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA O 151 " --> pdb=" O GLN O 147 " (cutoff:3.500A) Processing helix chain 'O' and resid 173 through 183 Processing helix chain 'O' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS O 193 " --> pdb=" O PRO O 189 " (cutoff:3.500A) Processing helix chain 'O' and resid 256 through 258 No H-bonds generated for 'chain 'O' and resid 256 through 258' Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 12 through 31 Processing helix chain 'P' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL P 36 " --> pdb=" O GLY P 33 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU P 92 " --> pdb=" O ILE P 88 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 120 Processing helix chain 'P' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA P 151 " --> pdb=" O GLN P 147 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 183 Processing helix chain 'P' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS P 193 " --> pdb=" O PRO P 189 " (cutoff:3.500A) Processing helix chain 'P' and resid 256 through 258 No H-bonds generated for 'chain 'P' and resid 256 through 258' Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 12 through 31 Processing helix chain 'Q' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL Q 36 " --> pdb=" O GLY Q 33 " (cutoff:3.500A) Processing helix chain 'Q' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU Q 92 " --> pdb=" O ILE Q 88 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 120 Processing helix chain 'Q' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA Q 151 " --> pdb=" O GLN Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 173 through 183 Processing helix chain 'Q' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS Q 193 " --> pdb=" O PRO Q 189 " (cutoff:3.500A) Processing helix chain 'Q' and resid 256 through 258 No H-bonds generated for 'chain 'Q' and resid 256 through 258' Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 12 through 31 Processing helix chain 'R' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL R 36 " --> pdb=" O GLY R 33 " (cutoff:3.500A) Processing helix chain 'R' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU R 92 " --> pdb=" O ILE R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 100 through 120 Processing helix chain 'R' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA R 151 " --> pdb=" O GLN R 147 " (cutoff:3.500A) Processing helix chain 'R' and resid 173 through 183 Processing helix chain 'R' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS R 193 " --> pdb=" O PRO R 189 " (cutoff:3.500A) Processing helix chain 'R' and resid 256 through 258 No H-bonds generated for 'chain 'R' and resid 256 through 258' Processing helix chain 'S' and resid 5 through 9 Processing helix chain 'S' and resid 12 through 31 Processing helix chain 'S' and resid 32 through 36 removed outlier: 3.598A pdb=" N VAL S 36 " --> pdb=" O GLY S 33 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU S 92 " --> pdb=" O ILE S 88 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 120 Processing helix chain 'S' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA S 151 " --> pdb=" O GLN S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 173 through 183 Processing helix chain 'S' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS S 193 " --> pdb=" O PRO S 189 " (cutoff:3.500A) Processing helix chain 'S' and resid 256 through 258 No H-bonds generated for 'chain 'S' and resid 256 through 258' Processing helix chain 'T' and resid 5 through 9 Processing helix chain 'T' and resid 12 through 31 Processing helix chain 'T' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL T 36 " --> pdb=" O GLY T 33 " (cutoff:3.500A) Processing helix chain 'T' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU T 92 " --> pdb=" O ILE T 88 " (cutoff:3.500A) Processing helix chain 'T' and resid 100 through 120 Processing helix chain 'T' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA T 151 " --> pdb=" O GLN T 147 " (cutoff:3.500A) Processing helix chain 'T' and resid 173 through 183 Processing helix chain 'T' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS T 193 " --> pdb=" O PRO T 189 " (cutoff:3.500A) Processing helix chain 'T' and resid 256 through 258 No H-bonds generated for 'chain 'T' and resid 256 through 258' Processing helix chain 'U' and resid 5 through 9 Processing helix chain 'U' and resid 12 through 31 Processing helix chain 'U' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL U 36 " --> pdb=" O GLY U 33 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU U 92 " --> pdb=" O ILE U 88 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 120 Processing helix chain 'U' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA U 151 " --> pdb=" O GLN U 147 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 183 Processing helix chain 'U' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS U 193 " --> pdb=" O PRO U 189 " (cutoff:3.500A) Processing helix chain 'U' and resid 256 through 258 No H-bonds generated for 'chain 'U' and resid 256 through 258' Processing helix chain 'V' and resid 5 through 9 Processing helix chain 'V' and resid 12 through 31 Processing helix chain 'V' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL V 36 " --> pdb=" O GLY V 33 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU V 92 " --> pdb=" O ILE V 88 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 120 Processing helix chain 'V' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA V 151 " --> pdb=" O GLN V 147 " (cutoff:3.500A) Processing helix chain 'V' and resid 173 through 183 Processing helix chain 'V' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS V 193 " --> pdb=" O PRO V 189 " (cutoff:3.500A) Processing helix chain 'V' and resid 256 through 258 No H-bonds generated for 'chain 'V' and resid 256 through 258' Processing helix chain 'W' and resid 5 through 9 Processing helix chain 'W' and resid 12 through 31 Processing helix chain 'W' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL W 36 " --> pdb=" O GLY W 33 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU W 92 " --> pdb=" O ILE W 88 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 120 Processing helix chain 'W' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA W 151 " --> pdb=" O GLN W 147 " (cutoff:3.500A) Processing helix chain 'W' and resid 173 through 183 Processing helix chain 'W' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS W 193 " --> pdb=" O PRO W 189 " (cutoff:3.500A) Processing helix chain 'W' and resid 256 through 258 No H-bonds generated for 'chain 'W' and resid 256 through 258' Processing helix chain 'X' and resid 5 through 9 Processing helix chain 'X' and resid 12 through 31 Processing helix chain 'X' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL X 36 " --> pdb=" O GLY X 33 " (cutoff:3.500A) Processing helix chain 'X' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU X 92 " --> pdb=" O ILE X 88 " (cutoff:3.500A) Processing helix chain 'X' and resid 100 through 120 Processing helix chain 'X' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA X 151 " --> pdb=" O GLN X 147 " (cutoff:3.500A) Processing helix chain 'X' and resid 173 through 183 Processing helix chain 'X' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS X 193 " --> pdb=" O PRO X 189 " (cutoff:3.500A) Processing helix chain 'X' and resid 256 through 258 No H-bonds generated for 'chain 'X' and resid 256 through 258' Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 12 through 31 Processing helix chain 'Y' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL Y 36 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) Processing helix chain 'Y' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU Y 92 " --> pdb=" O ILE Y 88 " (cutoff:3.500A) Processing helix chain 'Y' and resid 100 through 120 Processing helix chain 'Y' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA Y 151 " --> pdb=" O GLN Y 147 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 183 Processing helix chain 'Y' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS Y 193 " --> pdb=" O PRO Y 189 " (cutoff:3.500A) Processing helix chain 'Y' and resid 256 through 258 No H-bonds generated for 'chain 'Y' and resid 256 through 258' Processing helix chain 'Z' and resid 5 through 9 Processing helix chain 'Z' and resid 12 through 31 Processing helix chain 'Z' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL Z 36 " --> pdb=" O GLY Z 33 " (cutoff:3.500A) Processing helix chain 'Z' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU Z 92 " --> pdb=" O ILE Z 88 " (cutoff:3.500A) Processing helix chain 'Z' and resid 100 through 120 Processing helix chain 'Z' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA Z 151 " --> pdb=" O GLN Z 147 " (cutoff:3.500A) Processing helix chain 'Z' and resid 173 through 183 Processing helix chain 'Z' and resid 189 through 198 removed outlier: 4.164A pdb=" N HIS Z 193 " --> pdb=" O PRO Z 189 " (cutoff:3.500A) Processing helix chain 'Z' and resid 256 through 258 No H-bonds generated for 'chain 'Z' and resid 256 through 258' Processing helix chain '0' and resid 5 through 9 Processing helix chain '0' and resid 12 through 31 Processing helix chain '0' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 0 36 " --> pdb=" O GLY 0 33 " (cutoff:3.500A) Processing helix chain '0' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU 0 92 " --> pdb=" O ILE 0 88 " (cutoff:3.500A) Processing helix chain '0' and resid 100 through 120 Processing helix chain '0' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 0 151 " --> pdb=" O GLN 0 147 " (cutoff:3.500A) Processing helix chain '0' and resid 173 through 183 Processing helix chain '0' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 0 193 " --> pdb=" O PRO 0 189 " (cutoff:3.500A) Processing helix chain '0' and resid 256 through 258 No H-bonds generated for 'chain '0' and resid 256 through 258' Processing helix chain '1' and resid 5 through 9 Processing helix chain '1' and resid 12 through 31 Processing helix chain '1' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL 1 36 " --> pdb=" O GLY 1 33 " (cutoff:3.500A) Processing helix chain '1' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU 1 92 " --> pdb=" O ILE 1 88 " (cutoff:3.500A) Processing helix chain '1' and resid 100 through 120 Processing helix chain '1' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 1 151 " --> pdb=" O GLN 1 147 " (cutoff:3.500A) Processing helix chain '1' and resid 173 through 183 Processing helix chain '1' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 1 193 " --> pdb=" O PRO 1 189 " (cutoff:3.500A) Processing helix chain '1' and resid 256 through 258 No H-bonds generated for 'chain '1' and resid 256 through 258' Processing helix chain '2' and resid 5 through 9 Processing helix chain '2' and resid 12 through 31 Processing helix chain '2' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 2 36 " --> pdb=" O GLY 2 33 " (cutoff:3.500A) Processing helix chain '2' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU 2 92 " --> pdb=" O ILE 2 88 " (cutoff:3.500A) Processing helix chain '2' and resid 100 through 120 Processing helix chain '2' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 2 151 " --> pdb=" O GLN 2 147 " (cutoff:3.500A) Processing helix chain '2' and resid 173 through 183 Processing helix chain '2' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 2 193 " --> pdb=" O PRO 2 189 " (cutoff:3.500A) Processing helix chain '2' and resid 256 through 258 No H-bonds generated for 'chain '2' and resid 256 through 258' Processing helix chain '3' and resid 5 through 9 Processing helix chain '3' and resid 12 through 31 Processing helix chain '3' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 3 36 " --> pdb=" O GLY 3 33 " (cutoff:3.500A) Processing helix chain '3' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU 3 92 " --> pdb=" O ILE 3 88 " (cutoff:3.500A) Processing helix chain '3' and resid 100 through 120 Processing helix chain '3' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 3 151 " --> pdb=" O GLN 3 147 " (cutoff:3.500A) Processing helix chain '3' and resid 173 through 183 Processing helix chain '3' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS 3 193 " --> pdb=" O PRO 3 189 " (cutoff:3.500A) Processing helix chain '3' and resid 256 through 258 No H-bonds generated for 'chain '3' and resid 256 through 258' Processing helix chain '4' and resid 5 through 9 Processing helix chain '4' and resid 12 through 31 Processing helix chain '4' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 4 36 " --> pdb=" O GLY 4 33 " (cutoff:3.500A) Processing helix chain '4' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU 4 92 " --> pdb=" O ILE 4 88 " (cutoff:3.500A) Processing helix chain '4' and resid 100 through 120 Processing helix chain '4' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 4 151 " --> pdb=" O GLN 4 147 " (cutoff:3.500A) Processing helix chain '4' and resid 173 through 183 Processing helix chain '4' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 4 193 " --> pdb=" O PRO 4 189 " (cutoff:3.500A) Processing helix chain '4' and resid 256 through 258 No H-bonds generated for 'chain '4' and resid 256 through 258' Processing helix chain '5' and resid 5 through 9 Processing helix chain '5' and resid 12 through 31 Processing helix chain '5' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 5 36 " --> pdb=" O GLY 5 33 " (cutoff:3.500A) Processing helix chain '5' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU 5 92 " --> pdb=" O ILE 5 88 " (cutoff:3.500A) Processing helix chain '5' and resid 100 through 120 Processing helix chain '5' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 5 151 " --> pdb=" O GLN 5 147 " (cutoff:3.500A) Processing helix chain '5' and resid 173 through 183 Processing helix chain '5' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS 5 193 " --> pdb=" O PRO 5 189 " (cutoff:3.500A) Processing helix chain '5' and resid 256 through 258 No H-bonds generated for 'chain '5' and resid 256 through 258' Processing helix chain '6' and resid 5 through 9 Processing helix chain '6' and resid 12 through 31 Processing helix chain '6' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 6 36 " --> pdb=" O GLY 6 33 " (cutoff:3.500A) Processing helix chain '6' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU 6 92 " --> pdb=" O ILE 6 88 " (cutoff:3.500A) Processing helix chain '6' and resid 100 through 120 Processing helix chain '6' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 6 151 " --> pdb=" O GLN 6 147 " (cutoff:3.500A) Processing helix chain '6' and resid 173 through 183 Processing helix chain '6' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 6 193 " --> pdb=" O PRO 6 189 " (cutoff:3.500A) Processing helix chain '6' and resid 256 through 258 No H-bonds generated for 'chain '6' and resid 256 through 258' Processing helix chain '7' and resid 5 through 9 Processing helix chain '7' and resid 12 through 31 Processing helix chain '7' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 7 36 " --> pdb=" O GLY 7 33 " (cutoff:3.500A) Processing helix chain '7' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU 7 92 " --> pdb=" O ILE 7 88 " (cutoff:3.500A) Processing helix chain '7' and resid 100 through 120 Processing helix chain '7' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA 7 151 " --> pdb=" O GLN 7 147 " (cutoff:3.500A) Processing helix chain '7' and resid 173 through 183 Processing helix chain '7' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 7 193 " --> pdb=" O PRO 7 189 " (cutoff:3.500A) Processing helix chain '7' and resid 256 through 258 No H-bonds generated for 'chain '7' and resid 256 through 258' Processing helix chain '8' and resid 5 through 9 Processing helix chain '8' and resid 12 through 31 Processing helix chain '8' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL 8 36 " --> pdb=" O GLY 8 33 " (cutoff:3.500A) Processing helix chain '8' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU 8 92 " --> pdb=" O ILE 8 88 " (cutoff:3.500A) Processing helix chain '8' and resid 100 through 120 Processing helix chain '8' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 8 151 " --> pdb=" O GLN 8 147 " (cutoff:3.500A) Processing helix chain '8' and resid 173 through 183 Processing helix chain '8' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 8 193 " --> pdb=" O PRO 8 189 " (cutoff:3.500A) Processing helix chain '8' and resid 256 through 258 No H-bonds generated for 'chain '8' and resid 256 through 258' Processing helix chain '9' and resid 5 through 9 Processing helix chain '9' and resid 12 through 31 Processing helix chain '9' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL 9 36 " --> pdb=" O GLY 9 33 " (cutoff:3.500A) Processing helix chain '9' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU 9 92 " --> pdb=" O ILE 9 88 " (cutoff:3.500A) Processing helix chain '9' and resid 100 through 120 Processing helix chain '9' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA 9 151 " --> pdb=" O GLN 9 147 " (cutoff:3.500A) Processing helix chain '9' and resid 173 through 183 Processing helix chain '9' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS 9 193 " --> pdb=" O PRO 9 189 " (cutoff:3.500A) Processing helix chain '9' and resid 256 through 258 No H-bonds generated for 'chain '9' and resid 256 through 258' Processing helix chain 'a' and resid 5 through 9 Processing helix chain 'a' and resid 12 through 31 Processing helix chain 'a' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL a 36 " --> pdb=" O GLY a 33 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU a 92 " --> pdb=" O ILE a 88 " (cutoff:3.500A) Processing helix chain 'a' and resid 100 through 120 Processing helix chain 'a' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA a 151 " --> pdb=" O GLN a 147 " (cutoff:3.500A) Processing helix chain 'a' and resid 173 through 183 Processing helix chain 'a' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 256 through 258 No H-bonds generated for 'chain 'a' and resid 256 through 258' Processing helix chain 'b' and resid 5 through 9 Processing helix chain 'b' and resid 12 through 31 Processing helix chain 'b' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL b 36 " --> pdb=" O GLY b 33 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU b 92 " --> pdb=" O ILE b 88 " (cutoff:3.500A) Processing helix chain 'b' and resid 100 through 120 Processing helix chain 'b' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA b 151 " --> pdb=" O GLN b 147 " (cutoff:3.500A) Processing helix chain 'b' and resid 173 through 183 Processing helix chain 'b' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS b 193 " --> pdb=" O PRO b 189 " (cutoff:3.500A) Processing helix chain 'b' and resid 256 through 258 No H-bonds generated for 'chain 'b' and resid 256 through 258' Processing helix chain 'c' and resid 5 through 9 Processing helix chain 'c' and resid 12 through 31 Processing helix chain 'c' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL c 36 " --> pdb=" O GLY c 33 " (cutoff:3.500A) Processing helix chain 'c' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU c 92 " --> pdb=" O ILE c 88 " (cutoff:3.500A) Processing helix chain 'c' and resid 100 through 120 Processing helix chain 'c' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA c 151 " --> pdb=" O GLN c 147 " (cutoff:3.500A) Processing helix chain 'c' and resid 173 through 183 Processing helix chain 'c' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS c 193 " --> pdb=" O PRO c 189 " (cutoff:3.500A) Processing helix chain 'c' and resid 256 through 258 No H-bonds generated for 'chain 'c' and resid 256 through 258' Processing helix chain 'd' and resid 5 through 9 Processing helix chain 'd' and resid 12 through 31 Processing helix chain 'd' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL d 36 " --> pdb=" O GLY d 33 " (cutoff:3.500A) Processing helix chain 'd' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU d 92 " --> pdb=" O ILE d 88 " (cutoff:3.500A) Processing helix chain 'd' and resid 100 through 120 Processing helix chain 'd' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA d 151 " --> pdb=" O GLN d 147 " (cutoff:3.500A) Processing helix chain 'd' and resid 173 through 183 Processing helix chain 'd' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS d 193 " --> pdb=" O PRO d 189 " (cutoff:3.500A) Processing helix chain 'd' and resid 256 through 258 No H-bonds generated for 'chain 'd' and resid 256 through 258' Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 12 through 31 Processing helix chain 'e' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL e 36 " --> pdb=" O GLY e 33 " (cutoff:3.500A) Processing helix chain 'e' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU e 92 " --> pdb=" O ILE e 88 " (cutoff:3.500A) Processing helix chain 'e' and resid 100 through 120 Processing helix chain 'e' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA e 151 " --> pdb=" O GLN e 147 " (cutoff:3.500A) Processing helix chain 'e' and resid 173 through 183 Processing helix chain 'e' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS e 193 " --> pdb=" O PRO e 189 " (cutoff:3.500A) Processing helix chain 'e' and resid 256 through 258 No H-bonds generated for 'chain 'e' and resid 256 through 258' Processing helix chain 'f' and resid 5 through 9 Processing helix chain 'f' and resid 12 through 31 Processing helix chain 'f' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL f 36 " --> pdb=" O GLY f 33 " (cutoff:3.500A) Processing helix chain 'f' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU f 92 " --> pdb=" O ILE f 88 " (cutoff:3.500A) Processing helix chain 'f' and resid 100 through 120 Processing helix chain 'f' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA f 151 " --> pdb=" O GLN f 147 " (cutoff:3.500A) Processing helix chain 'f' and resid 173 through 183 Processing helix chain 'f' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS f 193 " --> pdb=" O PRO f 189 " (cutoff:3.500A) Processing helix chain 'f' and resid 256 through 258 No H-bonds generated for 'chain 'f' and resid 256 through 258' Processing helix chain 'g' and resid 5 through 9 Processing helix chain 'g' and resid 12 through 31 Processing helix chain 'g' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL g 36 " --> pdb=" O GLY g 33 " (cutoff:3.500A) Processing helix chain 'g' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU g 92 " --> pdb=" O ILE g 88 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 120 Processing helix chain 'g' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA g 151 " --> pdb=" O GLN g 147 " (cutoff:3.500A) Processing helix chain 'g' and resid 173 through 183 Processing helix chain 'g' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS g 193 " --> pdb=" O PRO g 189 " (cutoff:3.500A) Processing helix chain 'g' and resid 256 through 258 No H-bonds generated for 'chain 'g' and resid 256 through 258' Processing helix chain 'h' and resid 5 through 9 Processing helix chain 'h' and resid 12 through 31 Processing helix chain 'h' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL h 36 " --> pdb=" O GLY h 33 " (cutoff:3.500A) Processing helix chain 'h' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU h 92 " --> pdb=" O ILE h 88 " (cutoff:3.500A) Processing helix chain 'h' and resid 100 through 120 Processing helix chain 'h' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA h 151 " --> pdb=" O GLN h 147 " (cutoff:3.500A) Processing helix chain 'h' and resid 173 through 183 Processing helix chain 'h' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS h 193 " --> pdb=" O PRO h 189 " (cutoff:3.500A) Processing helix chain 'h' and resid 256 through 258 No H-bonds generated for 'chain 'h' and resid 256 through 258' Processing helix chain 'i' and resid 5 through 9 Processing helix chain 'i' and resid 12 through 31 Processing helix chain 'i' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL i 36 " --> pdb=" O GLY i 33 " (cutoff:3.500A) Processing helix chain 'i' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU i 92 " --> pdb=" O ILE i 88 " (cutoff:3.500A) Processing helix chain 'i' and resid 100 through 120 Processing helix chain 'i' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA i 151 " --> pdb=" O GLN i 147 " (cutoff:3.500A) Processing helix chain 'i' and resid 173 through 183 Processing helix chain 'i' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS i 193 " --> pdb=" O PRO i 189 " (cutoff:3.500A) Processing helix chain 'i' and resid 256 through 258 No H-bonds generated for 'chain 'i' and resid 256 through 258' Processing helix chain 'j' and resid 5 through 9 Processing helix chain 'j' and resid 12 through 31 Processing helix chain 'j' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL j 36 " --> pdb=" O GLY j 33 " (cutoff:3.500A) Processing helix chain 'j' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU j 92 " --> pdb=" O ILE j 88 " (cutoff:3.500A) Processing helix chain 'j' and resid 100 through 120 Processing helix chain 'j' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA j 151 " --> pdb=" O GLN j 147 " (cutoff:3.500A) Processing helix chain 'j' and resid 173 through 183 Processing helix chain 'j' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS j 193 " --> pdb=" O PRO j 189 " (cutoff:3.500A) Processing helix chain 'j' and resid 256 through 258 No H-bonds generated for 'chain 'j' and resid 256 through 258' Processing helix chain 'k' and resid 5 through 9 Processing helix chain 'k' and resid 12 through 31 Processing helix chain 'k' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL k 36 " --> pdb=" O GLY k 33 " (cutoff:3.500A) Processing helix chain 'k' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU k 92 " --> pdb=" O ILE k 88 " (cutoff:3.500A) Processing helix chain 'k' and resid 100 through 120 Processing helix chain 'k' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA k 151 " --> pdb=" O GLN k 147 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 183 Processing helix chain 'k' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS k 193 " --> pdb=" O PRO k 189 " (cutoff:3.500A) Processing helix chain 'k' and resid 256 through 258 No H-bonds generated for 'chain 'k' and resid 256 through 258' Processing helix chain 'l' and resid 5 through 9 Processing helix chain 'l' and resid 12 through 31 Processing helix chain 'l' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL l 36 " --> pdb=" O GLY l 33 " (cutoff:3.500A) Processing helix chain 'l' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU l 92 " --> pdb=" O ILE l 88 " (cutoff:3.500A) Processing helix chain 'l' and resid 100 through 120 Processing helix chain 'l' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA l 151 " --> pdb=" O GLN l 147 " (cutoff:3.500A) Processing helix chain 'l' and resid 173 through 183 Processing helix chain 'l' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS l 193 " --> pdb=" O PRO l 189 " (cutoff:3.500A) Processing helix chain 'l' and resid 256 through 258 No H-bonds generated for 'chain 'l' and resid 256 through 258' Processing helix chain 'm' and resid 5 through 9 Processing helix chain 'm' and resid 12 through 31 Processing helix chain 'm' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL m 36 " --> pdb=" O GLY m 33 " (cutoff:3.500A) Processing helix chain 'm' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU m 92 " --> pdb=" O ILE m 88 " (cutoff:3.500A) Processing helix chain 'm' and resid 100 through 120 Processing helix chain 'm' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA m 151 " --> pdb=" O GLN m 147 " (cutoff:3.500A) Processing helix chain 'm' and resid 173 through 183 Processing helix chain 'm' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS m 193 " --> pdb=" O PRO m 189 " (cutoff:3.500A) Processing helix chain 'm' and resid 256 through 258 No H-bonds generated for 'chain 'm' and resid 256 through 258' Processing helix chain 'n' and resid 5 through 9 Processing helix chain 'n' and resid 12 through 31 Processing helix chain 'n' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL n 36 " --> pdb=" O GLY n 33 " (cutoff:3.500A) Processing helix chain 'n' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU n 92 " --> pdb=" O ILE n 88 " (cutoff:3.500A) Processing helix chain 'n' and resid 100 through 120 Processing helix chain 'n' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA n 151 " --> pdb=" O GLN n 147 " (cutoff:3.500A) Processing helix chain 'n' and resid 173 through 183 Processing helix chain 'n' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS n 193 " --> pdb=" O PRO n 189 " (cutoff:3.500A) Processing helix chain 'n' and resid 256 through 258 No H-bonds generated for 'chain 'n' and resid 256 through 258' Processing helix chain 'o' and resid 5 through 9 Processing helix chain 'o' and resid 12 through 31 Processing helix chain 'o' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL o 36 " --> pdb=" O GLY o 33 " (cutoff:3.500A) Processing helix chain 'o' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU o 92 " --> pdb=" O ILE o 88 " (cutoff:3.500A) Processing helix chain 'o' and resid 100 through 120 Processing helix chain 'o' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA o 151 " --> pdb=" O GLN o 147 " (cutoff:3.500A) Processing helix chain 'o' and resid 173 through 183 Processing helix chain 'o' and resid 189 through 198 removed outlier: 4.164A pdb=" N HIS o 193 " --> pdb=" O PRO o 189 " (cutoff:3.500A) Processing helix chain 'o' and resid 256 through 258 No H-bonds generated for 'chain 'o' and resid 256 through 258' Processing helix chain 'p' and resid 5 through 9 Processing helix chain 'p' and resid 12 through 31 Processing helix chain 'p' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL p 36 " --> pdb=" O GLY p 33 " (cutoff:3.500A) Processing helix chain 'p' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU p 92 " --> pdb=" O ILE p 88 " (cutoff:3.500A) Processing helix chain 'p' and resid 100 through 120 Processing helix chain 'p' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA p 151 " --> pdb=" O GLN p 147 " (cutoff:3.500A) Processing helix chain 'p' and resid 173 through 183 Processing helix chain 'p' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS p 193 " --> pdb=" O PRO p 189 " (cutoff:3.500A) Processing helix chain 'p' and resid 256 through 258 No H-bonds generated for 'chain 'p' and resid 256 through 258' Processing helix chain 'q' and resid 5 through 9 Processing helix chain 'q' and resid 12 through 31 Processing helix chain 'q' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL q 36 " --> pdb=" O GLY q 33 " (cutoff:3.500A) Processing helix chain 'q' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU q 92 " --> pdb=" O ILE q 88 " (cutoff:3.500A) Processing helix chain 'q' and resid 100 through 120 Processing helix chain 'q' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA q 151 " --> pdb=" O GLN q 147 " (cutoff:3.500A) Processing helix chain 'q' and resid 173 through 183 Processing helix chain 'q' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS q 193 " --> pdb=" O PRO q 189 " (cutoff:3.500A) Processing helix chain 'q' and resid 256 through 258 No H-bonds generated for 'chain 'q' and resid 256 through 258' Processing helix chain 'r' and resid 5 through 9 Processing helix chain 'r' and resid 12 through 31 Processing helix chain 'r' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL r 36 " --> pdb=" O GLY r 33 " (cutoff:3.500A) Processing helix chain 'r' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU r 92 " --> pdb=" O ILE r 88 " (cutoff:3.500A) Processing helix chain 'r' and resid 100 through 120 Processing helix chain 'r' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA r 151 " --> pdb=" O GLN r 147 " (cutoff:3.500A) Processing helix chain 'r' and resid 173 through 183 Processing helix chain 'r' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS r 193 " --> pdb=" O PRO r 189 " (cutoff:3.500A) Processing helix chain 'r' and resid 256 through 258 No H-bonds generated for 'chain 'r' and resid 256 through 258' Processing helix chain 's' and resid 5 through 9 Processing helix chain 's' and resid 12 through 31 Processing helix chain 's' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL s 36 " --> pdb=" O GLY s 33 " (cutoff:3.500A) Processing helix chain 's' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU s 92 " --> pdb=" O ILE s 88 " (cutoff:3.500A) Processing helix chain 's' and resid 100 through 120 Processing helix chain 's' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA s 151 " --> pdb=" O GLN s 147 " (cutoff:3.500A) Processing helix chain 's' and resid 173 through 183 Processing helix chain 's' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS s 193 " --> pdb=" O PRO s 189 " (cutoff:3.500A) Processing helix chain 's' and resid 256 through 258 No H-bonds generated for 'chain 's' and resid 256 through 258' Processing helix chain 't' and resid 5 through 9 Processing helix chain 't' and resid 12 through 31 Processing helix chain 't' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL t 36 " --> pdb=" O GLY t 33 " (cutoff:3.500A) Processing helix chain 't' and resid 85 through 94 removed outlier: 3.960A pdb=" N GLU t 92 " --> pdb=" O ILE t 88 " (cutoff:3.500A) Processing helix chain 't' and resid 100 through 120 Processing helix chain 't' and resid 147 through 162 removed outlier: 3.814A pdb=" N ALA t 151 " --> pdb=" O GLN t 147 " (cutoff:3.500A) Processing helix chain 't' and resid 173 through 183 Processing helix chain 't' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS t 193 " --> pdb=" O PRO t 189 " (cutoff:3.500A) Processing helix chain 't' and resid 256 through 258 No H-bonds generated for 'chain 't' and resid 256 through 258' Processing helix chain 'u' and resid 5 through 9 Processing helix chain 'u' and resid 12 through 31 Processing helix chain 'u' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL u 36 " --> pdb=" O GLY u 33 " (cutoff:3.500A) Processing helix chain 'u' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU u 92 " --> pdb=" O ILE u 88 " (cutoff:3.500A) Processing helix chain 'u' and resid 100 through 120 Processing helix chain 'u' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA u 151 " --> pdb=" O GLN u 147 " (cutoff:3.500A) Processing helix chain 'u' and resid 173 through 183 Processing helix chain 'u' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS u 193 " --> pdb=" O PRO u 189 " (cutoff:3.500A) Processing helix chain 'u' and resid 256 through 258 No H-bonds generated for 'chain 'u' and resid 256 through 258' Processing helix chain 'v' and resid 5 through 9 Processing helix chain 'v' and resid 12 through 31 Processing helix chain 'v' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL v 36 " --> pdb=" O GLY v 33 " (cutoff:3.500A) Processing helix chain 'v' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU v 92 " --> pdb=" O ILE v 88 " (cutoff:3.500A) Processing helix chain 'v' and resid 100 through 120 Processing helix chain 'v' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA v 151 " --> pdb=" O GLN v 147 " (cutoff:3.500A) Processing helix chain 'v' and resid 173 through 183 Processing helix chain 'v' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS v 193 " --> pdb=" O PRO v 189 " (cutoff:3.500A) Processing helix chain 'v' and resid 256 through 258 No H-bonds generated for 'chain 'v' and resid 256 through 258' Processing helix chain 'w' and resid 5 through 9 Processing helix chain 'w' and resid 12 through 31 Processing helix chain 'w' and resid 32 through 36 removed outlier: 3.596A pdb=" N VAL w 36 " --> pdb=" O GLY w 33 " (cutoff:3.500A) Processing helix chain 'w' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU w 92 " --> pdb=" O ILE w 88 " (cutoff:3.500A) Processing helix chain 'w' and resid 100 through 120 Processing helix chain 'w' and resid 147 through 162 removed outlier: 3.815A pdb=" N ALA w 151 " --> pdb=" O GLN w 147 " (cutoff:3.500A) Processing helix chain 'w' and resid 173 through 183 Processing helix chain 'w' and resid 189 through 198 removed outlier: 4.162A pdb=" N HIS w 193 " --> pdb=" O PRO w 189 " (cutoff:3.500A) Processing helix chain 'w' and resid 256 through 258 No H-bonds generated for 'chain 'w' and resid 256 through 258' Processing helix chain 'x' and resid 5 through 9 Processing helix chain 'x' and resid 12 through 31 Processing helix chain 'x' and resid 32 through 36 removed outlier: 3.597A pdb=" N VAL x 36 " --> pdb=" O GLY x 33 " (cutoff:3.500A) Processing helix chain 'x' and resid 85 through 94 removed outlier: 3.961A pdb=" N GLU x 92 " --> pdb=" O ILE x 88 " (cutoff:3.500A) Processing helix chain 'x' and resid 100 through 120 Processing helix chain 'x' and resid 147 through 162 removed outlier: 3.816A pdb=" N ALA x 151 " --> pdb=" O GLN x 147 " (cutoff:3.500A) Processing helix chain 'x' and resid 173 through 183 Processing helix chain 'x' and resid 189 through 198 removed outlier: 4.163A pdb=" N HIS x 193 " --> pdb=" O PRO x 189 " (cutoff:3.500A) Processing helix chain 'x' and resid 256 through 258 No H-bonds generated for 'chain 'x' and resid 256 through 258' Processing sheet with id= 1, first strand: chain 'A' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG A 70 " --> pdb=" O LEU A 52 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 59 through 61 Processing sheet with id= 3, first strand: chain 'A' and resid 75 through 84 Processing sheet with id= 4, first strand: chain 'A' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR A 245 " --> pdb=" O TYR A 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR A 234 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU A 247 " --> pdb=" O ILE A 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE A 232 " --> pdb=" O GLU A 247 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA A 212 " --> pdb=" O LEU A 263 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG B 70 " --> pdb=" O LEU B 52 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 59 through 61 Processing sheet with id= 8, first strand: chain 'B' and resid 75 through 84 Processing sheet with id= 9, first strand: chain 'B' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR B 245 " --> pdb=" O TYR B 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR B 234 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU B 247 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE B 232 " --> pdb=" O GLU B 247 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 203 through 205 removed outlier: 3.995A pdb=" N ALA B 212 " --> pdb=" O LEU B 263 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG C 70 " --> pdb=" O LEU C 52 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 59 through 61 Processing sheet with id= 13, first strand: chain 'C' and resid 75 through 84 Processing sheet with id= 14, first strand: chain 'C' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR C 245 " --> pdb=" O TYR C 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR C 234 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU C 247 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N ILE C 232 " --> pdb=" O GLU C 247 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'C' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA C 212 " --> pdb=" O LEU C 263 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG D 70 " --> pdb=" O LEU D 52 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'D' and resid 59 through 61 Processing sheet with id= 18, first strand: chain 'D' and resid 75 through 84 Processing sheet with id= 19, first strand: chain 'D' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR D 245 " --> pdb=" O TYR D 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR D 234 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU D 247 " --> pdb=" O ILE D 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE D 232 " --> pdb=" O GLU D 247 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'D' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA D 212 " --> pdb=" O LEU D 263 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'E' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG E 70 " --> pdb=" O LEU E 52 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'E' and resid 59 through 61 Processing sheet with id= 23, first strand: chain 'E' and resid 75 through 84 Processing sheet with id= 24, first strand: chain 'E' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR E 245 " --> pdb=" O TYR E 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR E 234 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU E 247 " --> pdb=" O ILE E 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE E 232 " --> pdb=" O GLU E 247 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA E 212 " --> pdb=" O LEU E 263 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'F' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG F 70 " --> pdb=" O LEU F 52 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 59 through 61 Processing sheet with id= 28, first strand: chain 'F' and resid 75 through 84 Processing sheet with id= 29, first strand: chain 'F' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR F 245 " --> pdb=" O TYR F 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR F 234 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU F 247 " --> pdb=" O ILE F 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE F 232 " --> pdb=" O GLU F 247 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'F' and resid 203 through 205 removed outlier: 3.993A pdb=" N ALA F 212 " --> pdb=" O LEU F 263 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG G 70 " --> pdb=" O LEU G 52 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 59 through 61 Processing sheet with id= 33, first strand: chain 'G' and resid 75 through 84 Processing sheet with id= 34, first strand: chain 'G' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR G 245 " --> pdb=" O TYR G 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR G 234 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU G 247 " --> pdb=" O ILE G 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE G 232 " --> pdb=" O GLU G 247 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'G' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA G 212 " --> pdb=" O LEU G 263 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'H' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG H 70 " --> pdb=" O LEU H 52 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'H' and resid 59 through 61 Processing sheet with id= 38, first strand: chain 'H' and resid 75 through 84 Processing sheet with id= 39, first strand: chain 'H' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR H 245 " --> pdb=" O TYR H 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR H 234 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU H 247 " --> pdb=" O ILE H 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE H 232 " --> pdb=" O GLU H 247 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'H' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA H 212 " --> pdb=" O LEU H 263 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'I' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG I 70 " --> pdb=" O LEU I 52 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'I' and resid 59 through 61 Processing sheet with id= 43, first strand: chain 'I' and resid 75 through 84 Processing sheet with id= 44, first strand: chain 'I' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR I 245 " --> pdb=" O TYR I 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR I 234 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU I 247 " --> pdb=" O ILE I 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE I 232 " --> pdb=" O GLU I 247 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'I' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA I 212 " --> pdb=" O LEU I 263 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'J' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG J 70 " --> pdb=" O LEU J 52 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'J' and resid 59 through 61 Processing sheet with id= 48, first strand: chain 'J' and resid 75 through 84 Processing sheet with id= 49, first strand: chain 'J' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR J 245 " --> pdb=" O TYR J 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR J 234 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU J 247 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE J 232 " --> pdb=" O GLU J 247 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'J' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA J 212 " --> pdb=" O LEU J 263 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'K' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG K 70 " --> pdb=" O LEU K 52 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'K' and resid 59 through 61 Processing sheet with id= 53, first strand: chain 'K' and resid 75 through 84 Processing sheet with id= 54, first strand: chain 'K' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR K 245 " --> pdb=" O TYR K 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR K 234 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU K 247 " --> pdb=" O ILE K 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE K 232 " --> pdb=" O GLU K 247 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA K 212 " --> pdb=" O LEU K 263 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'L' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG L 70 " --> pdb=" O LEU L 52 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'L' and resid 59 through 61 Processing sheet with id= 58, first strand: chain 'L' and resid 75 through 84 Processing sheet with id= 59, first strand: chain 'L' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR L 245 " --> pdb=" O TYR L 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR L 234 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU L 247 " --> pdb=" O ILE L 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE L 232 " --> pdb=" O GLU L 247 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'L' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA L 212 " --> pdb=" O LEU L 263 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'M' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG M 70 " --> pdb=" O LEU M 52 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'M' and resid 59 through 61 Processing sheet with id= 63, first strand: chain 'M' and resid 75 through 84 Processing sheet with id= 64, first strand: chain 'M' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR M 245 " --> pdb=" O TYR M 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR M 234 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU M 247 " --> pdb=" O ILE M 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE M 232 " --> pdb=" O GLU M 247 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'M' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA M 212 " --> pdb=" O LEU M 263 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'N' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG N 70 " --> pdb=" O LEU N 52 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'N' and resid 59 through 61 Processing sheet with id= 68, first strand: chain 'N' and resid 75 through 84 Processing sheet with id= 69, first strand: chain 'N' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR N 245 " --> pdb=" O TYR N 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR N 234 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU N 247 " --> pdb=" O ILE N 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE N 232 " --> pdb=" O GLU N 247 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'N' and resid 203 through 205 removed outlier: 3.995A pdb=" N ALA N 212 " --> pdb=" O LEU N 263 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'O' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG O 70 " --> pdb=" O LEU O 52 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'O' and resid 59 through 61 Processing sheet with id= 73, first strand: chain 'O' and resid 75 through 84 Processing sheet with id= 74, first strand: chain 'O' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR O 245 " --> pdb=" O TYR O 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR O 234 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU O 247 " --> pdb=" O ILE O 232 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N ILE O 232 " --> pdb=" O GLU O 247 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'O' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA O 212 " --> pdb=" O LEU O 263 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'P' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG P 70 " --> pdb=" O LEU P 52 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'P' and resid 59 through 61 Processing sheet with id= 78, first strand: chain 'P' and resid 75 through 84 Processing sheet with id= 79, first strand: chain 'P' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR P 245 " --> pdb=" O TYR P 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR P 234 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU P 247 " --> pdb=" O ILE P 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE P 232 " --> pdb=" O GLU P 247 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'P' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA P 212 " --> pdb=" O LEU P 263 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'Q' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG Q 70 " --> pdb=" O LEU Q 52 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'Q' and resid 59 through 61 Processing sheet with id= 83, first strand: chain 'Q' and resid 75 through 84 Processing sheet with id= 84, first strand: chain 'Q' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR Q 245 " --> pdb=" O TYR Q 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR Q 234 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU Q 247 " --> pdb=" O ILE Q 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE Q 232 " --> pdb=" O GLU Q 247 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'Q' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA Q 212 " --> pdb=" O LEU Q 263 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'R' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG R 70 " --> pdb=" O LEU R 52 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'R' and resid 59 through 61 Processing sheet with id= 88, first strand: chain 'R' and resid 75 through 84 Processing sheet with id= 89, first strand: chain 'R' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR R 245 " --> pdb=" O TYR R 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR R 234 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU R 247 " --> pdb=" O ILE R 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE R 232 " --> pdb=" O GLU R 247 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'R' and resid 203 through 205 removed outlier: 3.995A pdb=" N ALA R 212 " --> pdb=" O LEU R 263 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'S' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG S 70 " --> pdb=" O LEU S 52 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'S' and resid 59 through 61 Processing sheet with id= 93, first strand: chain 'S' and resid 75 through 84 Processing sheet with id= 94, first strand: chain 'S' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR S 245 " --> pdb=" O TYR S 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR S 234 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU S 247 " --> pdb=" O ILE S 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE S 232 " --> pdb=" O GLU S 247 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'S' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA S 212 " --> pdb=" O LEU S 263 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'T' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG T 70 " --> pdb=" O LEU T 52 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'T' and resid 59 through 61 Processing sheet with id= 98, first strand: chain 'T' and resid 75 through 84 Processing sheet with id= 99, first strand: chain 'T' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR T 245 " --> pdb=" O TYR T 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR T 234 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU T 247 " --> pdb=" O ILE T 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE T 232 " --> pdb=" O GLU T 247 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'T' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA T 212 " --> pdb=" O LEU T 263 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'U' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG U 70 " --> pdb=" O LEU U 52 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'U' and resid 59 through 61 Processing sheet with id=103, first strand: chain 'U' and resid 75 through 84 Processing sheet with id=104, first strand: chain 'U' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR U 245 " --> pdb=" O TYR U 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR U 234 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU U 247 " --> pdb=" O ILE U 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE U 232 " --> pdb=" O GLU U 247 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'U' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA U 212 " --> pdb=" O LEU U 263 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'V' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG V 70 " --> pdb=" O LEU V 52 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'V' and resid 59 through 61 Processing sheet with id=108, first strand: chain 'V' and resid 75 through 84 Processing sheet with id=109, first strand: chain 'V' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR V 245 " --> pdb=" O TYR V 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR V 234 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU V 247 " --> pdb=" O ILE V 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE V 232 " --> pdb=" O GLU V 247 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'V' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA V 212 " --> pdb=" O LEU V 263 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'W' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG W 70 " --> pdb=" O LEU W 52 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'W' and resid 59 through 61 Processing sheet with id=113, first strand: chain 'W' and resid 75 through 84 Processing sheet with id=114, first strand: chain 'W' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR W 245 " --> pdb=" O TYR W 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR W 234 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU W 247 " --> pdb=" O ILE W 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE W 232 " --> pdb=" O GLU W 247 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'W' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA W 212 " --> pdb=" O LEU W 263 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'X' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG X 70 " --> pdb=" O LEU X 52 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'X' and resid 59 through 61 Processing sheet with id=118, first strand: chain 'X' and resid 75 through 84 Processing sheet with id=119, first strand: chain 'X' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR X 245 " --> pdb=" O TYR X 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR X 234 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU X 247 " --> pdb=" O ILE X 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE X 232 " --> pdb=" O GLU X 247 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'X' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA X 212 " --> pdb=" O LEU X 263 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'Y' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG Y 70 " --> pdb=" O LEU Y 52 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'Y' and resid 59 through 61 Processing sheet with id=123, first strand: chain 'Y' and resid 75 through 84 Processing sheet with id=124, first strand: chain 'Y' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR Y 245 " --> pdb=" O TYR Y 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR Y 234 " --> pdb=" O TYR Y 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU Y 247 " --> pdb=" O ILE Y 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE Y 232 " --> pdb=" O GLU Y 247 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'Y' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA Y 212 " --> pdb=" O LEU Y 263 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'Z' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG Z 70 " --> pdb=" O LEU Z 52 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'Z' and resid 59 through 61 Processing sheet with id=128, first strand: chain 'Z' and resid 75 through 84 Processing sheet with id=129, first strand: chain 'Z' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR Z 245 " --> pdb=" O TYR Z 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR Z 234 " --> pdb=" O TYR Z 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU Z 247 " --> pdb=" O ILE Z 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE Z 232 " --> pdb=" O GLU Z 247 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'Z' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA Z 212 " --> pdb=" O LEU Z 263 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '0' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 0 70 " --> pdb=" O LEU 0 52 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '0' and resid 59 through 61 Processing sheet with id=133, first strand: chain '0' and resid 75 through 84 Processing sheet with id=134, first strand: chain '0' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR 0 245 " --> pdb=" O TYR 0 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR 0 234 " --> pdb=" O TYR 0 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 0 247 " --> pdb=" O ILE 0 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE 0 232 " --> pdb=" O GLU 0 247 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '0' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA 0 212 " --> pdb=" O LEU 0 263 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '1' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 1 70 " --> pdb=" O LEU 1 52 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '1' and resid 59 through 61 Processing sheet with id=138, first strand: chain '1' and resid 75 through 84 Processing sheet with id=139, first strand: chain '1' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR 1 245 " --> pdb=" O TYR 1 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR 1 234 " --> pdb=" O TYR 1 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 1 247 " --> pdb=" O ILE 1 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE 1 232 " --> pdb=" O GLU 1 247 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '1' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA 1 212 " --> pdb=" O LEU 1 263 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '2' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 2 70 " --> pdb=" O LEU 2 52 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '2' and resid 59 through 61 Processing sheet with id=143, first strand: chain '2' and resid 75 through 84 Processing sheet with id=144, first strand: chain '2' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR 2 245 " --> pdb=" O TYR 2 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR 2 234 " --> pdb=" O TYR 2 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU 2 247 " --> pdb=" O ILE 2 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE 2 232 " --> pdb=" O GLU 2 247 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain '2' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA 2 212 " --> pdb=" O LEU 2 263 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain '3' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG 3 70 " --> pdb=" O LEU 3 52 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain '3' and resid 59 through 61 Processing sheet with id=148, first strand: chain '3' and resid 75 through 84 Processing sheet with id=149, first strand: chain '3' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR 3 245 " --> pdb=" O TYR 3 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR 3 234 " --> pdb=" O TYR 3 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 3 247 " --> pdb=" O ILE 3 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE 3 232 " --> pdb=" O GLU 3 247 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain '3' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA 3 212 " --> pdb=" O LEU 3 263 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain '4' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 4 70 " --> pdb=" O LEU 4 52 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain '4' and resid 59 through 61 Processing sheet with id=153, first strand: chain '4' and resid 75 through 84 Processing sheet with id=154, first strand: chain '4' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR 4 245 " --> pdb=" O TYR 4 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR 4 234 " --> pdb=" O TYR 4 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 4 247 " --> pdb=" O ILE 4 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE 4 232 " --> pdb=" O GLU 4 247 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain '4' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA 4 212 " --> pdb=" O LEU 4 263 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain '5' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG 5 70 " --> pdb=" O LEU 5 52 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain '5' and resid 59 through 61 Processing sheet with id=158, first strand: chain '5' and resid 75 through 84 Processing sheet with id=159, first strand: chain '5' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR 5 245 " --> pdb=" O TYR 5 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR 5 234 " --> pdb=" O TYR 5 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU 5 247 " --> pdb=" O ILE 5 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE 5 232 " --> pdb=" O GLU 5 247 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain '5' and resid 203 through 205 removed outlier: 3.993A pdb=" N ALA 5 212 " --> pdb=" O LEU 5 263 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain '6' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 6 70 " --> pdb=" O LEU 6 52 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain '6' and resid 59 through 61 Processing sheet with id=163, first strand: chain '6' and resid 75 through 84 Processing sheet with id=164, first strand: chain '6' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR 6 245 " --> pdb=" O TYR 6 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR 6 234 " --> pdb=" O TYR 6 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 6 247 " --> pdb=" O ILE 6 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE 6 232 " --> pdb=" O GLU 6 247 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain '6' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA 6 212 " --> pdb=" O LEU 6 263 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain '7' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 7 70 " --> pdb=" O LEU 7 52 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain '7' and resid 59 through 61 Processing sheet with id=168, first strand: chain '7' and resid 75 through 84 Processing sheet with id=169, first strand: chain '7' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR 7 245 " --> pdb=" O TYR 7 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR 7 234 " --> pdb=" O TYR 7 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 7 247 " --> pdb=" O ILE 7 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE 7 232 " --> pdb=" O GLU 7 247 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain '7' and resid 203 through 205 removed outlier: 3.995A pdb=" N ALA 7 212 " --> pdb=" O LEU 7 263 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain '8' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 8 70 " --> pdb=" O LEU 8 52 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain '8' and resid 59 through 61 Processing sheet with id=173, first strand: chain '8' and resid 75 through 84 Processing sheet with id=174, first strand: chain '8' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR 8 245 " --> pdb=" O TYR 8 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR 8 234 " --> pdb=" O TYR 8 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 8 247 " --> pdb=" O ILE 8 232 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N ILE 8 232 " --> pdb=" O GLU 8 247 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain '8' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA 8 212 " --> pdb=" O LEU 8 263 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain '9' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG 9 70 " --> pdb=" O LEU 9 52 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain '9' and resid 59 through 61 Processing sheet with id=178, first strand: chain '9' and resid 75 through 84 Processing sheet with id=179, first strand: chain '9' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR 9 245 " --> pdb=" O TYR 9 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR 9 234 " --> pdb=" O TYR 9 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU 9 247 " --> pdb=" O ILE 9 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE 9 232 " --> pdb=" O GLU 9 247 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain '9' and resid 203 through 205 removed outlier: 3.993A pdb=" N ALA 9 212 " --> pdb=" O LEU 9 263 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'a' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG a 70 " --> pdb=" O LEU a 52 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'a' and resid 59 through 61 Processing sheet with id=183, first strand: chain 'a' and resid 75 through 84 Processing sheet with id=184, first strand: chain 'a' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR a 245 " --> pdb=" O TYR a 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR a 234 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU a 247 " --> pdb=" O ILE a 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE a 232 " --> pdb=" O GLU a 247 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'a' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA a 212 " --> pdb=" O LEU a 263 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'b' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG b 70 " --> pdb=" O LEU b 52 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'b' and resid 59 through 61 Processing sheet with id=188, first strand: chain 'b' and resid 75 through 84 Processing sheet with id=189, first strand: chain 'b' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR b 245 " --> pdb=" O TYR b 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR b 234 " --> pdb=" O TYR b 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU b 247 " --> pdb=" O ILE b 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE b 232 " --> pdb=" O GLU b 247 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'b' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA b 212 " --> pdb=" O LEU b 263 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'c' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG c 70 " --> pdb=" O LEU c 52 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'c' and resid 59 through 61 Processing sheet with id=193, first strand: chain 'c' and resid 75 through 84 Processing sheet with id=194, first strand: chain 'c' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR c 245 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR c 234 " --> pdb=" O TYR c 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU c 247 " --> pdb=" O ILE c 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE c 232 " --> pdb=" O GLU c 247 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'c' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA c 212 " --> pdb=" O LEU c 263 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'd' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG d 70 " --> pdb=" O LEU d 52 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'd' and resid 59 through 61 Processing sheet with id=198, first strand: chain 'd' and resid 75 through 84 Processing sheet with id=199, first strand: chain 'd' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR d 245 " --> pdb=" O TYR d 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR d 234 " --> pdb=" O TYR d 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU d 247 " --> pdb=" O ILE d 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE d 232 " --> pdb=" O GLU d 247 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'd' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA d 212 " --> pdb=" O LEU d 263 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'e' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG e 70 " --> pdb=" O LEU e 52 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'e' and resid 59 through 61 Processing sheet with id=203, first strand: chain 'e' and resid 75 through 84 Processing sheet with id=204, first strand: chain 'e' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR e 245 " --> pdb=" O TYR e 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR e 234 " --> pdb=" O TYR e 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU e 247 " --> pdb=" O ILE e 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE e 232 " --> pdb=" O GLU e 247 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'e' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA e 212 " --> pdb=" O LEU e 263 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'f' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG f 70 " --> pdb=" O LEU f 52 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'f' and resid 59 through 61 Processing sheet with id=208, first strand: chain 'f' and resid 75 through 84 Processing sheet with id=209, first strand: chain 'f' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR f 245 " --> pdb=" O TYR f 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR f 234 " --> pdb=" O TYR f 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU f 247 " --> pdb=" O ILE f 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE f 232 " --> pdb=" O GLU f 247 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'f' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA f 212 " --> pdb=" O LEU f 263 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'g' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG g 70 " --> pdb=" O LEU g 52 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'g' and resid 59 through 61 Processing sheet with id=213, first strand: chain 'g' and resid 75 through 84 Processing sheet with id=214, first strand: chain 'g' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR g 245 " --> pdb=" O TYR g 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR g 234 " --> pdb=" O TYR g 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU g 247 " --> pdb=" O ILE g 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE g 232 " --> pdb=" O GLU g 247 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'g' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA g 212 " --> pdb=" O LEU g 263 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'h' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG h 70 " --> pdb=" O LEU h 52 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'h' and resid 59 through 61 Processing sheet with id=218, first strand: chain 'h' and resid 75 through 84 Processing sheet with id=219, first strand: chain 'h' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR h 245 " --> pdb=" O TYR h 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR h 234 " --> pdb=" O TYR h 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU h 247 " --> pdb=" O ILE h 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE h 232 " --> pdb=" O GLU h 247 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'h' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA h 212 " --> pdb=" O LEU h 263 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 'i' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG i 70 " --> pdb=" O LEU i 52 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'i' and resid 59 through 61 Processing sheet with id=223, first strand: chain 'i' and resid 75 through 84 Processing sheet with id=224, first strand: chain 'i' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR i 245 " --> pdb=" O TYR i 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR i 234 " --> pdb=" O TYR i 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU i 247 " --> pdb=" O ILE i 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE i 232 " --> pdb=" O GLU i 247 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'i' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA i 212 " --> pdb=" O LEU i 263 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'j' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG j 70 " --> pdb=" O LEU j 52 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'j' and resid 59 through 61 Processing sheet with id=228, first strand: chain 'j' and resid 75 through 84 Processing sheet with id=229, first strand: chain 'j' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR j 245 " --> pdb=" O TYR j 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR j 234 " --> pdb=" O TYR j 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU j 247 " --> pdb=" O ILE j 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE j 232 " --> pdb=" O GLU j 247 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'j' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA j 212 " --> pdb=" O LEU j 263 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'k' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG k 70 " --> pdb=" O LEU k 52 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'k' and resid 59 through 61 Processing sheet with id=233, first strand: chain 'k' and resid 75 through 84 Processing sheet with id=234, first strand: chain 'k' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR k 245 " --> pdb=" O TYR k 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR k 234 " --> pdb=" O TYR k 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU k 247 " --> pdb=" O ILE k 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE k 232 " --> pdb=" O GLU k 247 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'k' and resid 203 through 205 removed outlier: 3.995A pdb=" N ALA k 212 " --> pdb=" O LEU k 263 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'l' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG l 70 " --> pdb=" O LEU l 52 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'l' and resid 59 through 61 Processing sheet with id=238, first strand: chain 'l' and resid 75 through 84 Processing sheet with id=239, first strand: chain 'l' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR l 245 " --> pdb=" O TYR l 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR l 234 " --> pdb=" O TYR l 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU l 247 " --> pdb=" O ILE l 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE l 232 " --> pdb=" O GLU l 247 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'l' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA l 212 " --> pdb=" O LEU l 263 " (cutoff:3.500A) Processing sheet with id=241, first strand: chain 'm' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG m 70 " --> pdb=" O LEU m 52 " (cutoff:3.500A) Processing sheet with id=242, first strand: chain 'm' and resid 59 through 61 Processing sheet with id=243, first strand: chain 'm' and resid 75 through 84 Processing sheet with id=244, first strand: chain 'm' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR m 245 " --> pdb=" O TYR m 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR m 234 " --> pdb=" O TYR m 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU m 247 " --> pdb=" O ILE m 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE m 232 " --> pdb=" O GLU m 247 " (cutoff:3.500A) Processing sheet with id=245, first strand: chain 'm' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA m 212 " --> pdb=" O LEU m 263 " (cutoff:3.500A) Processing sheet with id=246, first strand: chain 'n' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG n 70 " --> pdb=" O LEU n 52 " (cutoff:3.500A) Processing sheet with id=247, first strand: chain 'n' and resid 59 through 61 Processing sheet with id=248, first strand: chain 'n' and resid 75 through 84 Processing sheet with id=249, first strand: chain 'n' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR n 245 " --> pdb=" O TYR n 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR n 234 " --> pdb=" O TYR n 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU n 247 " --> pdb=" O ILE n 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE n 232 " --> pdb=" O GLU n 247 " (cutoff:3.500A) Processing sheet with id=250, first strand: chain 'n' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA n 212 " --> pdb=" O LEU n 263 " (cutoff:3.500A) Processing sheet with id=251, first strand: chain 'o' and resid 49 through 55 removed outlier: 7.272A pdb=" N ARG o 70 " --> pdb=" O LEU o 52 " (cutoff:3.500A) Processing sheet with id=252, first strand: chain 'o' and resid 59 through 61 Processing sheet with id=253, first strand: chain 'o' and resid 75 through 84 Processing sheet with id=254, first strand: chain 'o' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR o 245 " --> pdb=" O TYR o 234 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N TYR o 234 " --> pdb=" O TYR o 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU o 247 " --> pdb=" O ILE o 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE o 232 " --> pdb=" O GLU o 247 " (cutoff:3.500A) Processing sheet with id=255, first strand: chain 'o' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA o 212 " --> pdb=" O LEU o 263 " (cutoff:3.500A) Processing sheet with id=256, first strand: chain 'p' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG p 70 " --> pdb=" O LEU p 52 " (cutoff:3.500A) Processing sheet with id=257, first strand: chain 'p' and resid 59 through 61 Processing sheet with id=258, first strand: chain 'p' and resid 75 through 84 Processing sheet with id=259, first strand: chain 'p' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR p 245 " --> pdb=" O TYR p 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR p 234 " --> pdb=" O TYR p 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU p 247 " --> pdb=" O ILE p 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE p 232 " --> pdb=" O GLU p 247 " (cutoff:3.500A) Processing sheet with id=260, first strand: chain 'p' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA p 212 " --> pdb=" O LEU p 263 " (cutoff:3.500A) Processing sheet with id=261, first strand: chain 'q' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG q 70 " --> pdb=" O LEU q 52 " (cutoff:3.500A) Processing sheet with id=262, first strand: chain 'q' and resid 59 through 61 Processing sheet with id=263, first strand: chain 'q' and resid 75 through 84 Processing sheet with id=264, first strand: chain 'q' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR q 245 " --> pdb=" O TYR q 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR q 234 " --> pdb=" O TYR q 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU q 247 " --> pdb=" O ILE q 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE q 232 " --> pdb=" O GLU q 247 " (cutoff:3.500A) Processing sheet with id=265, first strand: chain 'q' and resid 203 through 205 removed outlier: 3.995A pdb=" N ALA q 212 " --> pdb=" O LEU q 263 " (cutoff:3.500A) Processing sheet with id=266, first strand: chain 'r' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG r 70 " --> pdb=" O LEU r 52 " (cutoff:3.500A) Processing sheet with id=267, first strand: chain 'r' and resid 59 through 61 Processing sheet with id=268, first strand: chain 'r' and resid 75 through 84 Processing sheet with id=269, first strand: chain 'r' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR r 245 " --> pdb=" O TYR r 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR r 234 " --> pdb=" O TYR r 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU r 247 " --> pdb=" O ILE r 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE r 232 " --> pdb=" O GLU r 247 " (cutoff:3.500A) Processing sheet with id=270, first strand: chain 'r' and resid 203 through 205 removed outlier: 3.993A pdb=" N ALA r 212 " --> pdb=" O LEU r 263 " (cutoff:3.500A) Processing sheet with id=271, first strand: chain 's' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG s 70 " --> pdb=" O LEU s 52 " (cutoff:3.500A) Processing sheet with id=272, first strand: chain 's' and resid 59 through 61 Processing sheet with id=273, first strand: chain 's' and resid 75 through 84 Processing sheet with id=274, first strand: chain 's' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR s 245 " --> pdb=" O TYR s 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR s 234 " --> pdb=" O TYR s 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU s 247 " --> pdb=" O ILE s 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE s 232 " --> pdb=" O GLU s 247 " (cutoff:3.500A) Processing sheet with id=275, first strand: chain 's' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA s 212 " --> pdb=" O LEU s 263 " (cutoff:3.500A) Processing sheet with id=276, first strand: chain 't' and resid 49 through 55 removed outlier: 7.274A pdb=" N ARG t 70 " --> pdb=" O LEU t 52 " (cutoff:3.500A) Processing sheet with id=277, first strand: chain 't' and resid 59 through 61 Processing sheet with id=278, first strand: chain 't' and resid 75 through 84 Processing sheet with id=279, first strand: chain 't' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR t 245 " --> pdb=" O TYR t 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR t 234 " --> pdb=" O TYR t 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU t 247 " --> pdb=" O ILE t 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE t 232 " --> pdb=" O GLU t 247 " (cutoff:3.500A) Processing sheet with id=280, first strand: chain 't' and resid 203 through 205 removed outlier: 3.995A pdb=" N ALA t 212 " --> pdb=" O LEU t 263 " (cutoff:3.500A) Processing sheet with id=281, first strand: chain 'u' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG u 70 " --> pdb=" O LEU u 52 " (cutoff:3.500A) Processing sheet with id=282, first strand: chain 'u' and resid 59 through 61 Processing sheet with id=283, first strand: chain 'u' and resid 75 through 84 Processing sheet with id=284, first strand: chain 'u' and resid 75 through 84 removed outlier: 6.374A pdb=" N TYR u 245 " --> pdb=" O TYR u 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR u 234 " --> pdb=" O TYR u 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU u 247 " --> pdb=" O ILE u 232 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ILE u 232 " --> pdb=" O GLU u 247 " (cutoff:3.500A) Processing sheet with id=285, first strand: chain 'u' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA u 212 " --> pdb=" O LEU u 263 " (cutoff:3.500A) Processing sheet with id=286, first strand: chain 'v' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG v 70 " --> pdb=" O LEU v 52 " (cutoff:3.500A) Processing sheet with id=287, first strand: chain 'v' and resid 59 through 61 Processing sheet with id=288, first strand: chain 'v' and resid 75 through 84 Processing sheet with id=289, first strand: chain 'v' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR v 245 " --> pdb=" O TYR v 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR v 234 " --> pdb=" O TYR v 245 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N GLU v 247 " --> pdb=" O ILE v 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE v 232 " --> pdb=" O GLU v 247 " (cutoff:3.500A) Processing sheet with id=290, first strand: chain 'v' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA v 212 " --> pdb=" O LEU v 263 " (cutoff:3.500A) Processing sheet with id=291, first strand: chain 'w' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG w 70 " --> pdb=" O LEU w 52 " (cutoff:3.500A) Processing sheet with id=292, first strand: chain 'w' and resid 59 through 61 Processing sheet with id=293, first strand: chain 'w' and resid 75 through 84 Processing sheet with id=294, first strand: chain 'w' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR w 245 " --> pdb=" O TYR w 234 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N TYR w 234 " --> pdb=" O TYR w 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU w 247 " --> pdb=" O ILE w 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE w 232 " --> pdb=" O GLU w 247 " (cutoff:3.500A) Processing sheet with id=295, first strand: chain 'w' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA w 212 " --> pdb=" O LEU w 263 " (cutoff:3.500A) Processing sheet with id=296, first strand: chain 'x' and resid 49 through 55 removed outlier: 7.273A pdb=" N ARG x 70 " --> pdb=" O LEU x 52 " (cutoff:3.500A) Processing sheet with id=297, first strand: chain 'x' and resid 59 through 61 Processing sheet with id=298, first strand: chain 'x' and resid 75 through 84 Processing sheet with id=299, first strand: chain 'x' and resid 75 through 84 removed outlier: 6.373A pdb=" N TYR x 245 " --> pdb=" O TYR x 234 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N TYR x 234 " --> pdb=" O TYR x 245 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLU x 247 " --> pdb=" O ILE x 232 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ILE x 232 " --> pdb=" O GLU x 247 " (cutoff:3.500A) Processing sheet with id=300, first strand: chain 'x' and resid 203 through 205 removed outlier: 3.994A pdb=" N ALA x 212 " --> pdb=" O LEU x 263 " (cutoff:3.500A) 6360 hydrogen bonds defined for protein. 17820 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: 77.73 Time building geometry restraints manager: 36.94 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 42300 1.34 - 1.46: 23627 1.46 - 1.58: 56413 1.58 - 1.69: 0 1.69 - 1.81: 420 Bond restraints: 122760 Sorted by residual: bond pdb=" C VAL H 79 " pdb=" O VAL H 79 " ideal model delta sigma weight residual 1.240 1.229 0.011 1.26e-02 6.30e+03 7.87e-01 bond pdb=" CA GLU 8 165 " pdb=" CB GLU 8 165 " ideal model delta sigma weight residual 1.530 1.545 -0.015 1.69e-02 3.50e+03 7.79e-01 bond pdb=" CA GLU n 165 " pdb=" CB GLU n 165 " ideal model delta sigma weight residual 1.530 1.545 -0.015 1.69e-02 3.50e+03 7.79e-01 bond pdb=" CA GLU I 165 " pdb=" CB GLU I 165 " ideal model delta sigma weight residual 1.530 1.545 -0.015 1.69e-02 3.50e+03 7.79e-01 bond pdb=" CA GLU g 165 " pdb=" CB GLU g 165 " ideal model delta sigma weight residual 1.530 1.545 -0.015 1.69e-02 3.50e+03 7.75e-01 ... (remaining 122755 not shown) Histogram of bond angle deviations from ideal: 100.86 - 107.49: 5213 107.49 - 114.12: 71221 114.12 - 120.74: 48724 120.74 - 127.37: 41342 127.37 - 134.00: 1620 Bond angle restraints: 168120 Sorted by residual: angle pdb=" N VAL R 96 " pdb=" CA VAL R 96 " pdb=" C VAL R 96 " ideal model delta sigma weight residual 113.20 108.44 4.76 9.60e-01 1.09e+00 2.46e+01 angle pdb=" N VAL l 96 " pdb=" CA VAL l 96 " pdb=" C VAL l 96 " ideal model delta sigma weight residual 113.20 108.44 4.76 9.60e-01 1.09e+00 2.46e+01 angle pdb=" N VAL O 96 " pdb=" CA VAL O 96 " pdb=" C VAL O 96 " ideal model delta sigma weight residual 113.20 108.44 4.76 9.60e-01 1.09e+00 2.46e+01 angle pdb=" N VAL C 96 " pdb=" CA VAL C 96 " pdb=" C VAL C 96 " ideal model delta sigma weight residual 113.20 108.44 4.76 9.60e-01 1.09e+00 2.46e+01 angle pdb=" N VAL b 96 " pdb=" CA VAL b 96 " pdb=" C VAL b 96 " ideal model delta sigma weight residual 113.20 108.44 4.76 9.60e-01 1.09e+00 2.45e+01 ... (remaining 168115 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.92: 66781 15.92 - 31.85: 4679 31.85 - 47.77: 1500 47.77 - 63.70: 180 63.70 - 79.62: 180 Dihedral angle restraints: 73320 sinusoidal: 27840 harmonic: 45480 Sorted by residual: dihedral pdb=" CG ARG Z 35 " pdb=" CD ARG Z 35 " pdb=" NE ARG Z 35 " pdb=" CZ ARG Z 35 " ideal model delta sinusoidal sigma weight residual 90.00 134.71 -44.71 2 1.50e+01 4.44e-03 1.06e+01 dihedral pdb=" CG ARG o 35 " pdb=" CD ARG o 35 " pdb=" NE ARG o 35 " pdb=" CZ ARG o 35 " ideal model delta sinusoidal sigma weight residual 90.00 134.71 -44.71 2 1.50e+01 4.44e-03 1.06e+01 dihedral pdb=" CG ARG x 35 " pdb=" CD ARG x 35 " pdb=" NE ARG x 35 " pdb=" CZ ARG x 35 " ideal model delta sinusoidal sigma weight residual 90.00 134.70 -44.70 2 1.50e+01 4.44e-03 1.06e+01 ... (remaining 73317 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 11273 0.025 - 0.049: 4859 0.049 - 0.074: 1872 0.074 - 0.098: 899 0.098 - 0.123: 957 Chirality restraints: 19860 Sorted by residual: chirality pdb=" CA VAL t 50 " pdb=" N VAL t 50 " pdb=" C VAL t 50 " pdb=" CB VAL t 50 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.77e-01 chirality pdb=" CA VAL X 50 " pdb=" N VAL X 50 " pdb=" C VAL X 50 " pdb=" CB VAL X 50 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.73e-01 chirality pdb=" CA ILE T 11 " pdb=" N ILE T 11 " pdb=" C ILE T 11 " pdb=" CB ILE T 11 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.73e-01 ... (remaining 19857 not shown) Planarity restraints: 22380 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU B 172 " -0.017 5.00e-02 4.00e+02 2.52e-02 1.01e+00 pdb=" N PRO B 173 " 0.044 5.00e-02 4.00e+02 pdb=" CA PRO B 173 " -0.013 5.00e-02 4.00e+02 pdb=" CD PRO B 173 " -0.014 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU H 172 " 0.017 5.00e-02 4.00e+02 2.52e-02 1.01e+00 pdb=" N PRO H 173 " -0.044 5.00e-02 4.00e+02 pdb=" CA PRO H 173 " 0.013 5.00e-02 4.00e+02 pdb=" CD PRO H 173 " 0.014 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU n 172 " -0.017 5.00e-02 4.00e+02 2.52e-02 1.01e+00 pdb=" N PRO n 173 " 0.044 5.00e-02 4.00e+02 pdb=" CA PRO n 173 " -0.013 5.00e-02 4.00e+02 pdb=" CD PRO n 173 " -0.014 5.00e-02 4.00e+02 ... (remaining 22377 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.80: 26145 2.80 - 3.32: 113322 3.32 - 3.85: 199398 3.85 - 4.37: 239097 4.37 - 4.90: 417879 Nonbonded interactions: 995841 Sorted by model distance: nonbonded pdb=" NE2 GLN N 60 " pdb=" O ASP N 62 " model vdw 2.269 2.520 nonbonded pdb=" NE2 GLN q 60 " pdb=" O ASP q 62 " model vdw 2.269 2.520 nonbonded pdb=" NE2 GLN D 60 " pdb=" O ASP D 62 " model vdw 2.270 2.520 nonbonded pdb=" NE2 GLN 2 60 " pdb=" O ASP 2 62 " model vdw 2.270 2.520 nonbonded pdb=" NE2 GLN r 60 " pdb=" O ASP r 62 " model vdw 2.270 2.520 ... (remaining 995836 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } 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: 5.310 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: 0.110 Extract box with map and model: 16.810 Check model and map are aligned: 1.310 Set scattering table: 0.880 Process input model: 268.760 Find NCS groups from input model: 6.450 Set up NCS constraints: 1.540 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:12.070 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 313.250 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8034 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.019 122760 Z= 0.129 Angle : 0.537 4.998 168120 Z= 0.301 Chirality : 0.041 0.123 19860 Planarity : 0.003 0.025 22380 Dihedral : 13.251 79.620 43920 Min Nonbonded Distance : 2.269 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.07), residues: 15720 helix: 2.28 (0.07), residues: 5400 sheet: 0.67 (0.09), residues: 3840 loop : -0.26 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP D 100 HIS 0.003 0.001 HIS T 5 PHE 0.004 0.001 PHE Z 250 TYR 0.004 0.001 TYR l 177 ARG 0.003 0.000 ARG t 6 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1222 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1222 time to evaluate : 10.200 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 1222 average time/residue: 2.2441 time to fit residues: 3684.8402 Evaluate side-chains 677 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 677 time to evaluate : 10.193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 0.9990 chunk 1182 optimal weight: 9.9990 chunk 656 optimal weight: 0.9990 chunk 403 optimal weight: 6.9990 chunk 797 optimal weight: 0.1980 chunk 631 optimal weight: 0.8980 chunk 1222 optimal weight: 1.9990 chunk 473 optimal weight: 0.0060 chunk 743 optimal weight: 10.0000 chunk 910 optimal weight: 9.9990 chunk 1416 optimal weight: 9.9990 overall best weight: 0.6200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 196 GLN I 196 GLN L 196 GLN P 196 GLN V 196 GLN Z 196 GLN 8 196 GLN c 196 GLN h 196 GLN n 196 GLN o 196 GLN u 196 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.0873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.016 122760 Z= 0.118 Angle : 0.491 4.659 168120 Z= 0.250 Chirality : 0.041 0.123 19860 Planarity : 0.003 0.024 22380 Dihedral : 3.715 13.352 17040 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 4.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 0.27 % Allowed : 8.77 % Favored : 90.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.07), residues: 15720 helix: 2.29 (0.07), residues: 5580 sheet: 0.53 (0.09), residues: 3900 loop : -0.19 (0.08), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP t 205 HIS 0.002 0.000 HIS t 5 PHE 0.005 0.001 PHE 7 81 TYR 0.006 0.001 TYR C 177 ARG 0.005 0.000 ARG v 210 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 807 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 771 time to evaluate : 10.327 Fit side-chains REVERT: A 124 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: J 124 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: M 124 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7204 (tt0) REVERT: Q 124 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: W 124 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: 0 124 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7204 (tt0) REVERT: 4 124 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7204 (tt0) REVERT: d 124 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7204 (tt0) REVERT: i 124 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7204 (tt0) REVERT: j 124 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7204 (tt0) REVERT: p 124 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7204 (tt0) REVERT: v 124 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7204 (tt0) outliers start: 36 outliers final: 0 residues processed: 783 average time/residue: 1.9062 time to fit residues: 2092.7185 Evaluate side-chains 648 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 636 time to evaluate : 10.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 124 GLU Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain M residue 124 GLU Chi-restraints excluded: chain Q residue 124 GLU Chi-restraints excluded: chain W residue 124 GLU Chi-restraints excluded: chain 0 residue 124 GLU Chi-restraints excluded: chain 4 residue 124 GLU Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain p residue 124 GLU Chi-restraints excluded: chain v residue 124 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 9.9990 chunk 439 optimal weight: 9.9990 chunk 1179 optimal weight: 10.0000 chunk 964 optimal weight: 5.9990 chunk 390 optimal weight: 3.9990 chunk 1419 optimal weight: 9.9990 chunk 1533 optimal weight: 9.9990 chunk 1263 optimal weight: 10.0000 chunk 1407 optimal weight: 7.9990 chunk 483 optimal weight: 10.0000 chunk 1138 optimal weight: 6.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.2078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.052 122760 Z= 0.563 Angle : 0.722 9.148 168120 Z= 0.368 Chirality : 0.052 0.143 19860 Planarity : 0.006 0.053 22380 Dihedral : 4.963 18.118 17040 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 3.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.58 % Favored : 95.42 % Rotamer: Outliers : 1.92 % Allowed : 9.21 % Favored : 88.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.06), residues: 15720 helix: 1.44 (0.07), residues: 5160 sheet: 0.43 (0.08), residues: 3960 loop : -1.05 (0.07), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP b 122 HIS 0.007 0.002 HIS 6 54 PHE 0.013 0.003 PHE l 81 TYR 0.010 0.002 TYR h 245 ARG 0.011 0.001 ARG 9 85 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 912 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 660 time to evaluate : 10.456 Fit side-chains REVERT: A 124 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7681 (tt0) REVERT: J 124 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7680 (tt0) REVERT: M 124 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7684 (tt0) REVERT: Q 124 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7682 (tt0) REVERT: W 124 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7681 (tt0) REVERT: 0 124 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7683 (tt0) REVERT: 4 124 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7682 (tt0) REVERT: d 124 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7683 (tt0) REVERT: i 124 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7683 (tt0) REVERT: j 124 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7682 (tt0) REVERT: p 124 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7683 (tt0) REVERT: v 124 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7682 (tt0) outliers start: 252 outliers final: 27 residues processed: 864 average time/residue: 1.9412 time to fit residues: 2340.5967 Evaluate side-chains 673 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 634 time to evaluate : 10.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 124 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 188 VAL Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 222 SER Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain M residue 124 GLU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain Q residue 124 GLU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 222 SER Chi-restraints excluded: chain W residue 124 GLU Chi-restraints excluded: chain Z residue 188 VAL Chi-restraints excluded: chain Z residue 222 SER Chi-restraints excluded: chain 0 residue 124 GLU Chi-restraints excluded: chain 4 residue 124 GLU Chi-restraints excluded: chain 8 residue 188 VAL Chi-restraints excluded: chain 8 residue 222 SER Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain c residue 222 SER Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain n residue 188 VAL Chi-restraints excluded: chain n residue 222 SER Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain o residue 188 VAL Chi-restraints excluded: chain o residue 222 SER Chi-restraints excluded: chain p residue 124 GLU Chi-restraints excluded: chain u residue 188 VAL Chi-restraints excluded: chain u residue 222 SER Chi-restraints excluded: chain v residue 124 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 4.9990 chunk 1067 optimal weight: 2.9990 chunk 736 optimal weight: 5.9990 chunk 157 optimal weight: 0.8980 chunk 677 optimal weight: 1.9990 chunk 952 optimal weight: 0.8980 chunk 1424 optimal weight: 0.4980 chunk 1507 optimal weight: 0.9980 chunk 744 optimal weight: 0.9980 chunk 1349 optimal weight: 7.9990 chunk 406 optimal weight: 5.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8211 moved from start: 0.1764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 122760 Z= 0.135 Angle : 0.508 5.697 168120 Z= 0.264 Chirality : 0.041 0.126 19860 Planarity : 0.004 0.032 22380 Dihedral : 4.228 14.495 17040 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.38 % Allowed : 2.52 % Favored : 97.10 % Rotamer: Outliers : 0.80 % Allowed : 10.76 % Favored : 88.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.07), residues: 15720 helix: 2.11 (0.07), residues: 5160 sheet: 0.35 (0.08), residues: 4020 loop : -0.81 (0.07), residues: 6540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP l 16 HIS 0.002 0.001 HIS 9 186 PHE 0.005 0.001 PHE x 81 TYR 0.004 0.001 TYR v 177 ARG 0.006 0.000 ARG R 210 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 749 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 644 time to evaluate : 10.242 Fit side-chains REVERT: C 124 GLU cc_start: 0.8063 (OUTLIER) cc_final: 0.7236 (tt0) REVERT: C 210 ARG cc_start: 0.7394 (ptt90) cc_final: 0.7044 (mtm180) REVERT: E 124 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7538 (tt0) REVERT: G 124 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7235 (tt0) REVERT: G 210 ARG cc_start: 0.7395 (ptt90) cc_final: 0.7044 (mtm180) REVERT: I 124 GLU cc_start: 0.8078 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: L 124 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7538 (tt0) REVERT: O 124 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7237 (tt0) REVERT: O 210 ARG cc_start: 0.7394 (ptt90) cc_final: 0.7044 (mtm180) REVERT: P 124 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: S 124 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7238 (tt0) REVERT: S 210 ARG cc_start: 0.7394 (ptt90) cc_final: 0.7043 (mtm180) REVERT: V 124 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7539 (tt0) REVERT: Y 124 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: Y 210 ARG cc_start: 0.7394 (ptt90) cc_final: 0.7043 (mtm180) REVERT: Z 124 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7538 (tt0) REVERT: 2 124 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7208 (tt0) REVERT: 2 210 ARG cc_start: 0.7394 (ptt90) cc_final: 0.7043 (mtm180) REVERT: 6 124 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7237 (tt0) REVERT: 6 210 ARG cc_start: 0.7392 (ptt90) cc_final: 0.7042 (mtm180) REVERT: 8 124 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: a 124 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7236 (tt0) REVERT: a 210 ARG cc_start: 0.7393 (ptt90) cc_final: 0.7043 (mtm180) REVERT: c 124 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7539 (tt0) REVERT: f 124 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7233 (tt0) REVERT: f 210 ARG cc_start: 0.7392 (ptt90) cc_final: 0.7042 (mtm180) REVERT: h 124 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7538 (tt0) REVERT: l 124 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7208 (tt0) REVERT: l 210 ARG cc_start: 0.7393 (ptt90) cc_final: 0.7042 (mtm180) REVERT: n 124 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: o 124 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: r 124 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7237 (tt0) REVERT: r 210 ARG cc_start: 0.7394 (ptt90) cc_final: 0.7043 (mtm180) REVERT: u 124 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: x 124 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7240 (tt0) REVERT: x 210 ARG cc_start: 0.7395 (ptt90) cc_final: 0.7044 (mtm180) outliers start: 105 outliers final: 24 residues processed: 725 average time/residue: 2.1040 time to fit residues: 2068.4565 Evaluate side-chains 641 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 593 time to evaluate : 10.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 124 GLU Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain G residue 124 GLU Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 124 GLU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 124 GLU Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 213 LEU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain P residue 124 GLU Chi-restraints excluded: chain S residue 124 GLU Chi-restraints excluded: chain S residue 213 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 124 GLU Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Y residue 213 LEU Chi-restraints excluded: chain Z residue 41 GLU Chi-restraints excluded: chain Z residue 124 GLU Chi-restraints excluded: chain 2 residue 124 GLU Chi-restraints excluded: chain 2 residue 213 LEU Chi-restraints excluded: chain 6 residue 124 GLU Chi-restraints excluded: chain 6 residue 213 LEU Chi-restraints excluded: chain 8 residue 41 GLU Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain a residue 124 GLU Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 124 GLU Chi-restraints excluded: chain f residue 124 GLU Chi-restraints excluded: chain f residue 213 LEU Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 124 GLU Chi-restraints excluded: chain l residue 124 GLU Chi-restraints excluded: chain l residue 213 LEU Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain r residue 124 GLU Chi-restraints excluded: chain r residue 213 LEU Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 124 GLU Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 213 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 9.9990 chunk 855 optimal weight: 10.0000 chunk 21 optimal weight: 10.0000 chunk 1122 optimal weight: 5.9990 chunk 622 optimal weight: 6.9990 chunk 1286 optimal weight: 0.0000 chunk 1042 optimal weight: 9.9990 chunk 1 optimal weight: 10.0000 chunk 769 optimal weight: 9.9990 chunk 1353 optimal weight: 0.6980 chunk 380 optimal weight: 0.2980 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 120 HIS F 120 HIS N 120 HIS R 120 HIS X 120 HIS 1 120 HIS 5 120 HIS 9 120 HIS e 120 HIS k 120 HIS q 120 HIS w 120 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8248 moved from start: 0.1905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 122760 Z= 0.246 Angle : 0.546 6.474 168120 Z= 0.279 Chirality : 0.043 0.128 19860 Planarity : 0.004 0.034 22380 Dihedral : 4.304 15.254 17040 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.21 % Favored : 96.64 % Rotamer: Outliers : 1.26 % Allowed : 12.06 % Favored : 86.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.59 (0.07), residues: 15720 helix: 1.97 (0.07), residues: 5160 sheet: 0.45 (0.08), residues: 3960 loop : -0.93 (0.07), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP 6 205 HIS 0.003 0.001 HIS Y 54 PHE 0.008 0.001 PHE S 81 TYR 0.006 0.001 TYR Z 177 ARG 0.006 0.001 ARG q 210 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 817 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 651 time to evaluate : 10.496 Fit side-chains REVERT: A 124 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7625 (tt0) REVERT: A 210 ARG cc_start: 0.7367 (ptt90) cc_final: 0.7084 (mtm180) REVERT: B 76 GLN cc_start: 0.8907 (OUTLIER) cc_final: 0.8652 (tt0) REVERT: C 124 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7331 (tt0) REVERT: C 210 ARG cc_start: 0.7471 (ptt90) cc_final: 0.7167 (mtm180) REVERT: E 124 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7599 (tt0) REVERT: F 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8654 (tt0) REVERT: G 124 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7330 (tt0) REVERT: G 210 ARG cc_start: 0.7472 (ptt90) cc_final: 0.7167 (mtm180) REVERT: I 124 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7595 (tt0) REVERT: J 124 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7625 (tt0) REVERT: J 210 ARG cc_start: 0.7366 (ptt90) cc_final: 0.7084 (mtm180) REVERT: L 124 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7598 (tt0) REVERT: M 124 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: M 210 ARG cc_start: 0.7364 (ptt90) cc_final: 0.7082 (mtm180) REVERT: N 76 GLN cc_start: 0.8907 (OUTLIER) cc_final: 0.8654 (tt0) REVERT: O 124 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7328 (tt0) REVERT: O 210 ARG cc_start: 0.7473 (ptt90) cc_final: 0.7169 (mtm180) REVERT: P 124 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7596 (tt0) REVERT: Q 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: Q 210 ARG cc_start: 0.7364 (ptt90) cc_final: 0.7081 (mtm180) REVERT: R 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8655 (tt0) REVERT: S 124 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7328 (tt0) REVERT: S 210 ARG cc_start: 0.7472 (ptt90) cc_final: 0.7168 (mtm180) REVERT: V 124 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7599 (tt0) REVERT: W 124 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7625 (tt0) REVERT: W 210 ARG cc_start: 0.7367 (ptt90) cc_final: 0.7085 (mtm180) REVERT: X 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8653 (tt0) REVERT: Y 124 GLU cc_start: 0.8152 (OUTLIER) cc_final: 0.7347 (tt0) REVERT: Y 210 ARG cc_start: 0.7471 (ptt90) cc_final: 0.7165 (mtm180) REVERT: Z 124 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7597 (tt0) REVERT: 0 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: 0 210 ARG cc_start: 0.7366 (ptt90) cc_final: 0.7083 (mtm180) REVERT: 1 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8654 (tt0) REVERT: 2 124 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7312 (tt0) REVERT: 2 210 ARG cc_start: 0.7472 (ptt90) cc_final: 0.7166 (mtm180) REVERT: 4 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: 4 210 ARG cc_start: 0.7365 (ptt90) cc_final: 0.7082 (mtm180) REVERT: 5 76 GLN cc_start: 0.8918 (OUTLIER) cc_final: 0.8666 (tt0) REVERT: 6 124 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7329 (tt0) REVERT: 6 210 ARG cc_start: 0.7472 (ptt90) cc_final: 0.7169 (mtm180) REVERT: 8 124 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7595 (tt0) REVERT: 9 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8654 (tt0) REVERT: a 124 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7328 (tt0) REVERT: a 210 ARG cc_start: 0.7472 (ptt90) cc_final: 0.7168 (mtm180) REVERT: c 124 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7599 (tt0) REVERT: d 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: d 210 ARG cc_start: 0.7364 (ptt90) cc_final: 0.7082 (mtm180) REVERT: e 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8654 (tt0) REVERT: f 124 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7327 (tt0) REVERT: f 210 ARG cc_start: 0.7472 (ptt90) cc_final: 0.7168 (mtm180) REVERT: h 124 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7598 (tt0) REVERT: i 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7627 (tt0) REVERT: i 210 ARG cc_start: 0.7365 (ptt90) cc_final: 0.7083 (mtm180) REVERT: j 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7625 (tt0) REVERT: j 210 ARG cc_start: 0.7366 (ptt90) cc_final: 0.7083 (mtm180) REVERT: k 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8654 (tt0) REVERT: l 124 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7346 (tt0) REVERT: l 210 ARG cc_start: 0.7472 (ptt90) cc_final: 0.7168 (mtm180) REVERT: n 124 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7596 (tt0) REVERT: o 124 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7597 (tt0) REVERT: p 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: p 210 ARG cc_start: 0.7365 (ptt90) cc_final: 0.7082 (mtm180) REVERT: q 76 GLN cc_start: 0.8918 (OUTLIER) cc_final: 0.8667 (tt0) REVERT: r 124 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7329 (tt0) REVERT: r 210 ARG cc_start: 0.7473 (ptt90) cc_final: 0.7169 (mtm180) REVERT: u 124 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7597 (tt0) REVERT: v 124 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: v 210 ARG cc_start: 0.7366 (ptt90) cc_final: 0.7082 (mtm180) REVERT: w 76 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8654 (tt0) REVERT: x 124 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7331 (tt0) REVERT: x 210 ARG cc_start: 0.7473 (ptt90) cc_final: 0.7167 (mtm180) outliers start: 166 outliers final: 25 residues processed: 793 average time/residue: 2.0809 time to fit residues: 2249.6077 Evaluate side-chains 742 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 669 time to evaluate : 10.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 124 GLU Chi-restraints excluded: chain B residue 76 GLN Chi-restraints excluded: chain C residue 124 GLU Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain F residue 76 GLN Chi-restraints excluded: chain G residue 124 GLU Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 124 GLU Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 124 GLU Chi-restraints excluded: chain M residue 124 GLU Chi-restraints excluded: chain N residue 76 GLN Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 213 LEU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain P residue 124 GLU Chi-restraints excluded: chain Q residue 124 GLU Chi-restraints excluded: chain R residue 76 GLN Chi-restraints excluded: chain S residue 124 GLU Chi-restraints excluded: chain S residue 213 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 124 GLU Chi-restraints excluded: chain W residue 124 GLU Chi-restraints excluded: chain X residue 76 GLN Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Y residue 213 LEU Chi-restraints excluded: chain Z residue 41 GLU Chi-restraints excluded: chain Z residue 124 GLU Chi-restraints excluded: chain 0 residue 124 GLU Chi-restraints excluded: chain 1 residue 76 GLN Chi-restraints excluded: chain 2 residue 124 GLU Chi-restraints excluded: chain 2 residue 213 LEU Chi-restraints excluded: chain 4 residue 124 GLU Chi-restraints excluded: chain 5 residue 76 GLN Chi-restraints excluded: chain 6 residue 124 GLU Chi-restraints excluded: chain 6 residue 213 LEU Chi-restraints excluded: chain 8 residue 41 GLU Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 9 residue 76 GLN Chi-restraints excluded: chain a residue 124 GLU Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain b residue 62 ASP Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 124 GLU Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain e residue 76 GLN Chi-restraints excluded: chain f residue 124 GLU Chi-restraints excluded: chain f residue 213 LEU Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 124 GLU Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain k residue 76 GLN Chi-restraints excluded: chain l residue 124 GLU Chi-restraints excluded: chain l residue 213 LEU Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 124 GLU Chi-restraints excluded: chain q residue 76 GLN Chi-restraints excluded: chain r residue 124 GLU Chi-restraints excluded: chain r residue 213 LEU Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 124 GLU Chi-restraints excluded: chain v residue 124 GLU Chi-restraints excluded: chain w residue 76 GLN Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 213 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 0.0370 chunk 1357 optimal weight: 6.9990 chunk 298 optimal weight: 4.9990 chunk 885 optimal weight: 0.9980 chunk 372 optimal weight: 2.9990 chunk 1509 optimal weight: 0.8980 chunk 1252 optimal weight: 9.9990 chunk 698 optimal weight: 0.9980 chunk 125 optimal weight: 0.5980 chunk 499 optimal weight: 9.9990 chunk 792 optimal weight: 5.9990 overall best weight: 0.7058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 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 : 0.002 0.023 122760 Z= 0.127 Angle : 0.485 5.313 168120 Z= 0.251 Chirality : 0.041 0.124 19860 Planarity : 0.003 0.028 22380 Dihedral : 3.940 13.553 17040 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 4.50 Ramachandran Plot: Outliers : 0.38 % Allowed : 2.42 % Favored : 97.19 % Rotamer: Outliers : 0.99 % Allowed : 12.56 % Favored : 86.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.87 (0.07), residues: 15720 helix: 2.20 (0.07), residues: 5220 sheet: 0.42 (0.09), residues: 4020 loop : -0.67 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 5 16 HIS 0.002 0.000 HIS x 5 PHE 0.005 0.001 PHE r 81 TYR 0.005 0.001 TYR v 177 ARG 0.008 0.000 ARG w 210 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 857 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 727 time to evaluate : 10.600 Fit side-chains REVERT: A 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8576 (pt0) REVERT: C 124 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7218 (tt0) REVERT: C 210 ARG cc_start: 0.7377 (ptt90) cc_final: 0.7061 (mtm180) REVERT: G 124 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7218 (tt0) REVERT: G 210 ARG cc_start: 0.7377 (ptt90) cc_final: 0.7061 (mtm180) REVERT: J 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8576 (pt0) REVERT: M 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8576 (pt0) REVERT: O 124 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7216 (tt0) REVERT: O 210 ARG cc_start: 0.7377 (ptt90) cc_final: 0.7059 (mtm180) REVERT: Q 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8576 (pt0) REVERT: S 124 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7216 (tt0) REVERT: S 210 ARG cc_start: 0.7369 (ptt90) cc_final: 0.7049 (mtm180) REVERT: W 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8576 (pt0) REVERT: Y 124 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7203 (tt0) REVERT: Y 210 ARG cc_start: 0.7375 (ptt90) cc_final: 0.7059 (mtm180) REVERT: 0 76 GLN cc_start: 0.8819 (OUTLIER) cc_final: 0.8575 (pt0) REVERT: 2 124 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7201 (tt0) REVERT: 2 210 ARG cc_start: 0.7376 (ptt90) cc_final: 0.7058 (mtm180) REVERT: 4 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8575 (pt0) REVERT: 6 124 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7217 (tt0) REVERT: 6 210 ARG cc_start: 0.7369 (ptt90) cc_final: 0.7051 (mtm180) REVERT: a 124 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7217 (tt0) REVERT: a 210 ARG cc_start: 0.7377 (ptt90) cc_final: 0.7059 (mtm180) REVERT: d 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8576 (pt0) REVERT: f 124 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7218 (tt0) REVERT: f 210 ARG cc_start: 0.7377 (ptt90) cc_final: 0.7059 (mtm180) REVERT: i 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8575 (pt0) REVERT: j 76 GLN cc_start: 0.8819 (OUTLIER) cc_final: 0.8575 (pt0) REVERT: l 124 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: l 210 ARG cc_start: 0.7377 (ptt90) cc_final: 0.7059 (mtm180) REVERT: p 76 GLN cc_start: 0.8819 (OUTLIER) cc_final: 0.8574 (pt0) REVERT: r 124 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7219 (tt0) REVERT: r 210 ARG cc_start: 0.7378 (ptt90) cc_final: 0.7061 (mtm180) REVERT: v 76 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8576 (pt0) REVERT: x 124 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7219 (tt0) REVERT: x 210 ARG cc_start: 0.7368 (ptt90) cc_final: 0.7048 (mtm180) outliers start: 130 outliers final: 30 residues processed: 857 average time/residue: 1.9867 time to fit residues: 2362.8264 Evaluate side-chains 657 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 603 time to evaluate : 10.576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLN Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 124 GLU Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain F residue 188 VAL Chi-restraints excluded: chain G residue 124 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain J residue 76 GLN Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain M residue 76 GLN Chi-restraints excluded: chain N residue 188 VAL Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain Q residue 76 GLN Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain S residue 124 GLU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 188 VAL Chi-restraints excluded: chain Y residue 124 GLU Chi-restraints excluded: chain Z residue 41 GLU Chi-restraints excluded: chain 0 residue 76 GLN Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 2 residue 124 GLU Chi-restraints excluded: chain 4 residue 76 GLN Chi-restraints excluded: chain 5 residue 188 VAL Chi-restraints excluded: chain 6 residue 124 GLU Chi-restraints excluded: chain 6 residue 213 LEU Chi-restraints excluded: chain 8 residue 41 GLU Chi-restraints excluded: chain 9 residue 188 VAL Chi-restraints excluded: chain a residue 124 GLU Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain d residue 76 GLN Chi-restraints excluded: chain e residue 188 VAL Chi-restraints excluded: chain f residue 124 GLU Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 76 GLN Chi-restraints excluded: chain j residue 76 GLN Chi-restraints excluded: chain k residue 188 VAL Chi-restraints excluded: chain l residue 124 GLU Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain q residue 188 VAL Chi-restraints excluded: chain r residue 124 GLU Chi-restraints excluded: chain r residue 213 LEU Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 188 VAL Chi-restraints excluded: chain v residue 76 GLN Chi-restraints excluded: chain w residue 188 VAL Chi-restraints excluded: chain x residue 124 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 0.9990 chunk 170 optimal weight: 10.0000 chunk 859 optimal weight: 5.9990 chunk 1102 optimal weight: 1.9990 chunk 854 optimal weight: 9.9990 chunk 1270 optimal weight: 9.9990 chunk 842 optimal weight: 6.9990 chunk 1503 optimal weight: 3.9990 chunk 940 optimal weight: 8.9990 chunk 916 optimal weight: 0.9990 chunk 694 optimal weight: 0.0040 overall best weight: 1.6000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 moved from start: 0.1830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 122760 Z= 0.169 Angle : 0.498 5.839 168120 Z= 0.255 Chirality : 0.041 0.125 19860 Planarity : 0.003 0.030 22380 Dihedral : 3.952 13.659 17040 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.03 % Favored : 96.81 % Rotamer: Outliers : 0.79 % Allowed : 13.73 % Favored : 85.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.07), residues: 15720 helix: 2.18 (0.07), residues: 5220 sheet: 0.46 (0.09), residues: 4020 loop : -0.65 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP v 205 HIS 0.002 0.001 HIS T 186 PHE 0.006 0.001 PHE S 81 TYR 0.006 0.001 TYR Z 177 ARG 0.007 0.000 ARG 5 210 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 739 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 635 time to evaluate : 10.346 Fit side-chains REVERT: A 76 GLN cc_start: 0.8829 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: C 210 ARG cc_start: 0.7424 (ptt90) cc_final: 0.7101 (mtm180) REVERT: E 124 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7564 (tt0) REVERT: G 210 ARG cc_start: 0.7424 (ptt90) cc_final: 0.7101 (mtm180) REVERT: I 124 GLU cc_start: 0.8124 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: J 76 GLN cc_start: 0.8829 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: L 124 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7565 (tt0) REVERT: M 76 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: O 210 ARG cc_start: 0.7424 (ptt90) cc_final: 0.7101 (mtm180) REVERT: P 124 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7561 (tt0) REVERT: Q 76 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: S 210 ARG cc_start: 0.7425 (ptt90) cc_final: 0.7101 (mtm180) REVERT: V 124 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7563 (tt0) REVERT: W 76 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: Y 210 ARG cc_start: 0.7423 (ptt90) cc_final: 0.7099 (mtm180) REVERT: Z 124 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7566 (tt0) REVERT: 0 76 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8550 (pt0) REVERT: 2 210 ARG cc_start: 0.7423 (ptt90) cc_final: 0.7099 (mtm180) REVERT: 4 76 GLN cc_start: 0.8829 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: 6 210 ARG cc_start: 0.7428 (ptt90) cc_final: 0.7102 (mtm180) REVERT: 8 124 GLU cc_start: 0.8124 (OUTLIER) cc_final: 0.7561 (tt0) REVERT: a 210 ARG cc_start: 0.7424 (ptt90) cc_final: 0.7101 (mtm180) REVERT: c 124 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7566 (tt0) REVERT: d 76 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: f 210 ARG cc_start: 0.7424 (ptt90) cc_final: 0.7101 (mtm180) REVERT: h 124 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7570 (tt0) REVERT: i 76 GLN cc_start: 0.8829 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: j 76 GLN cc_start: 0.8827 (OUTLIER) cc_final: 0.8550 (pt0) REVERT: l 210 ARG cc_start: 0.7424 (ptt90) cc_final: 0.7101 (mtm180) REVERT: n 124 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7566 (tt0) REVERT: o 124 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7565 (tt0) REVERT: p 76 GLN cc_start: 0.8829 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: r 210 ARG cc_start: 0.7428 (ptt90) cc_final: 0.7103 (mtm180) REVERT: u 124 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7570 (tt0) REVERT: v 76 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: x 210 ARG cc_start: 0.7424 (ptt90) cc_final: 0.7100 (mtm180) outliers start: 104 outliers final: 35 residues processed: 733 average time/residue: 1.9595 time to fit residues: 1968.8633 Evaluate side-chains 690 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 631 time to evaluate : 10.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLN Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 62 ASP Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 124 GLU Chi-restraints excluded: chain J residue 76 GLN Chi-restraints excluded: chain K residue 62 ASP Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 124 GLU Chi-restraints excluded: chain M residue 76 GLN Chi-restraints excluded: chain O residue 213 LEU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain P residue 124 GLU Chi-restraints excluded: chain Q residue 76 GLN Chi-restraints excluded: chain S residue 213 LEU Chi-restraints excluded: chain T residue 62 ASP Chi-restraints excluded: chain U residue 62 ASP Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 124 GLU Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain Y residue 213 LEU Chi-restraints excluded: chain Z residue 41 GLU Chi-restraints excluded: chain Z residue 124 GLU Chi-restraints excluded: chain 0 residue 76 GLN Chi-restraints excluded: chain 2 residue 213 LEU Chi-restraints excluded: chain 3 residue 62 ASP Chi-restraints excluded: chain 4 residue 76 GLN Chi-restraints excluded: chain 6 residue 213 LEU Chi-restraints excluded: chain 7 residue 62 ASP Chi-restraints excluded: chain 8 residue 41 GLU Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 124 GLU Chi-restraints excluded: chain d residue 76 GLN Chi-restraints excluded: chain f residue 213 LEU Chi-restraints excluded: chain g residue 62 ASP Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 124 GLU Chi-restraints excluded: chain i residue 76 GLN Chi-restraints excluded: chain j residue 76 GLN Chi-restraints excluded: chain l residue 213 LEU Chi-restraints excluded: chain m residue 62 ASP Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain r residue 213 LEU Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain t residue 62 ASP Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 124 GLU Chi-restraints excluded: chain v residue 76 GLN Chi-restraints excluded: chain x residue 213 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 4.9990 chunk 600 optimal weight: 6.9990 chunk 898 optimal weight: 9.9990 chunk 452 optimal weight: 4.9990 chunk 295 optimal weight: 10.0000 chunk 291 optimal weight: 0.0020 chunk 955 optimal weight: 0.4980 chunk 1024 optimal weight: 0.6980 chunk 743 optimal weight: 10.0000 chunk 140 optimal weight: 1.9990 chunk 1181 optimal weight: 7.9990 overall best weight: 1.6392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.1874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 122760 Z= 0.170 Angle : 0.501 5.918 168120 Z= 0.256 Chirality : 0.041 0.125 19860 Planarity : 0.004 0.030 22380 Dihedral : 3.957 13.609 17040 Min Nonbonded Distance : 2.341 Molprobity Statistics. All-atom Clashscore : 4.52 Ramachandran Plot: Outliers : 0.10 % Allowed : 2.88 % Favored : 97.02 % Rotamer: Outliers : 0.75 % Allowed : 13.64 % Favored : 85.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.89 (0.07), residues: 15720 helix: 2.17 (0.07), residues: 5220 sheet: 0.48 (0.09), residues: 4020 loop : -0.64 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 205 HIS 0.002 0.001 HIS T 186 PHE 0.006 0.001 PHE a 81 TYR 0.006 0.001 TYR V 177 ARG 0.007 0.000 ARG R 210 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 757 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 659 time to evaluate : 10.395 Fit side-chains REVERT: A 76 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: A 124 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7526 (tt0) REVERT: C 210 ARG cc_start: 0.7441 (ptt90) cc_final: 0.7131 (mtm180) REVERT: E 124 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7637 (tt0) REVERT: G 210 ARG cc_start: 0.7440 (ptt90) cc_final: 0.7131 (mtm180) REVERT: I 124 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7632 (tt0) REVERT: J 76 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: J 124 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7528 (tt0) REVERT: L 124 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7639 (tt0) REVERT: M 76 GLN cc_start: 0.8823 (OUTLIER) cc_final: 0.8550 (pt0) REVERT: M 124 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7527 (tt0) REVERT: O 210 ARG cc_start: 0.7442 (ptt90) cc_final: 0.7133 (mtm180) REVERT: P 124 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7632 (tt0) REVERT: Q 76 GLN cc_start: 0.8823 (OUTLIER) cc_final: 0.8550 (pt0) REVERT: Q 124 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7526 (tt0) REVERT: S 210 ARG cc_start: 0.7442 (ptt90) cc_final: 0.7133 (mtm180) REVERT: V 124 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7636 (tt0) REVERT: W 76 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: W 124 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: Y 210 ARG cc_start: 0.7439 (ptt90) cc_final: 0.7130 (mtm180) REVERT: Z 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7641 (tt0) REVERT: 0 76 GLN cc_start: 0.8823 (OUTLIER) cc_final: 0.8549 (pt0) REVERT: 0 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: 2 210 ARG cc_start: 0.7442 (ptt90) cc_final: 0.7132 (mtm180) REVERT: 4 76 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: 4 124 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7526 (tt0) REVERT: 6 210 ARG cc_start: 0.7446 (ptt90) cc_final: 0.7134 (mtm180) REVERT: 8 124 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7632 (tt0) REVERT: a 210 ARG cc_start: 0.7441 (ptt90) cc_final: 0.7132 (mtm180) REVERT: c 124 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7634 (tt0) REVERT: d 76 GLN cc_start: 0.8823 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: d 124 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7526 (tt0) REVERT: f 210 ARG cc_start: 0.7440 (ptt90) cc_final: 0.7133 (mtm180) REVERT: h 124 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7639 (tt0) REVERT: i 76 GLN cc_start: 0.8825 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: i 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: j 76 GLN cc_start: 0.8823 (OUTLIER) cc_final: 0.8550 (pt0) REVERT: j 124 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7536 (tt0) REVERT: l 210 ARG cc_start: 0.7441 (ptt90) cc_final: 0.7133 (mtm180) REVERT: n 124 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7642 (tt0) REVERT: o 124 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7637 (tt0) REVERT: p 76 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8550 (pt0) REVERT: p 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7537 (tt0) REVERT: r 210 ARG cc_start: 0.7446 (ptt90) cc_final: 0.7135 (mtm180) REVERT: u 124 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7634 (tt0) REVERT: v 76 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8551 (pt0) REVERT: v 124 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7527 (tt0) REVERT: x 210 ARG cc_start: 0.7442 (ptt90) cc_final: 0.7132 (mtm180) outliers start: 98 outliers final: 46 residues processed: 756 average time/residue: 2.0727 time to fit residues: 2130.4300 Evaluate side-chains 732 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 650 time to evaluate : 9.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLN Chi-restraints excluded: chain A residue 124 GLU Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 188 VAL Chi-restraints excluded: chain F residue 188 VAL Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 124 GLU Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain J residue 76 GLN Chi-restraints excluded: chain J residue 124 GLU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 124 GLU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain M residue 76 GLN Chi-restraints excluded: chain M residue 124 GLU Chi-restraints excluded: chain N residue 188 VAL Chi-restraints excluded: chain O residue 213 LEU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain P residue 124 GLU Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain Q residue 76 GLN Chi-restraints excluded: chain Q residue 124 GLU Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain S residue 213 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 124 GLU Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain W residue 124 GLU Chi-restraints excluded: chain X residue 188 VAL Chi-restraints excluded: chain Y residue 213 LEU Chi-restraints excluded: chain Z residue 41 GLU Chi-restraints excluded: chain Z residue 124 GLU Chi-restraints excluded: chain Z residue 188 VAL Chi-restraints excluded: chain 0 residue 76 GLN Chi-restraints excluded: chain 0 residue 124 GLU Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 2 residue 213 LEU Chi-restraints excluded: chain 4 residue 76 GLN Chi-restraints excluded: chain 4 residue 124 GLU Chi-restraints excluded: chain 5 residue 188 VAL Chi-restraints excluded: chain 6 residue 213 LEU Chi-restraints excluded: chain 8 residue 41 GLU Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 188 VAL Chi-restraints excluded: chain 9 residue 188 VAL Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 124 GLU Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain d residue 76 GLN Chi-restraints excluded: chain d residue 124 GLU Chi-restraints excluded: chain e residue 188 VAL Chi-restraints excluded: chain f residue 213 LEU Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 124 GLU Chi-restraints excluded: chain i residue 76 GLN Chi-restraints excluded: chain i residue 124 GLU Chi-restraints excluded: chain j residue 76 GLN Chi-restraints excluded: chain j residue 124 GLU Chi-restraints excluded: chain k residue 188 VAL Chi-restraints excluded: chain l residue 213 LEU Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 188 VAL Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain o residue 188 VAL Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain p residue 124 GLU Chi-restraints excluded: chain q residue 188 VAL Chi-restraints excluded: chain r residue 213 LEU Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 124 GLU Chi-restraints excluded: chain v residue 76 GLN Chi-restraints excluded: chain v residue 124 GLU Chi-restraints excluded: chain w residue 188 VAL Chi-restraints excluded: chain x residue 213 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 9.9990 chunk 1440 optimal weight: 3.9990 chunk 1314 optimal weight: 9.9990 chunk 1401 optimal weight: 0.7980 chunk 843 optimal weight: 6.9990 chunk 610 optimal weight: 7.9990 chunk 1100 optimal weight: 3.9990 chunk 429 optimal weight: 0.3980 chunk 1266 optimal weight: 9.9990 chunk 1325 optimal weight: 4.9990 chunk 1396 optimal weight: 3.9990 overall best weight: 2.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.1981 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 122760 Z= 0.238 Angle : 0.539 6.935 168120 Z= 0.274 Chirality : 0.043 0.128 19860 Planarity : 0.004 0.032 22380 Dihedral : 4.144 14.686 17040 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 4.22 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.12 % Favored : 96.80 % Rotamer: Outliers : 0.98 % Allowed : 13.62 % Favored : 85.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.07), residues: 15720 helix: 2.11 (0.07), residues: 5160 sheet: 0.54 (0.09), residues: 3960 loop : -0.82 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP r 205 HIS 0.003 0.001 HIS 7 186 PHE 0.008 0.001 PHE l 81 TYR 0.006 0.001 TYR Z 177 ARG 0.009 0.001 ARG X 210 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 784 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 655 time to evaluate : 10.573 Fit side-chains REVERT: A 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8625 (pt0) REVERT: C 210 ARG cc_start: 0.7500 (ptt90) cc_final: 0.7209 (mtm180) REVERT: E 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7662 (tt0) REVERT: G 210 ARG cc_start: 0.7499 (ptt90) cc_final: 0.7209 (mtm180) REVERT: I 124 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7659 (tt0) REVERT: J 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8625 (pt0) REVERT: L 124 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7665 (tt0) REVERT: M 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8624 (pt0) REVERT: O 210 ARG cc_start: 0.7498 (ptt90) cc_final: 0.7208 (mtm180) REVERT: P 124 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7661 (tt0) REVERT: Q 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8625 (pt0) REVERT: S 210 ARG cc_start: 0.7498 (ptt90) cc_final: 0.7209 (mtm180) REVERT: V 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7663 (tt0) REVERT: W 76 GLN cc_start: 0.8892 (OUTLIER) cc_final: 0.8626 (pt0) REVERT: Y 210 ARG cc_start: 0.7498 (ptt90) cc_final: 0.7208 (mtm180) REVERT: Z 124 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7664 (tt0) REVERT: 0 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8623 (pt0) REVERT: 2 210 ARG cc_start: 0.7497 (ptt90) cc_final: 0.7209 (mtm180) REVERT: 4 76 GLN cc_start: 0.8890 (OUTLIER) cc_final: 0.8625 (pt0) REVERT: 6 210 ARG cc_start: 0.7515 (ptt90) cc_final: 0.7225 (mtm180) REVERT: 8 124 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7658 (tt0) REVERT: a 210 ARG cc_start: 0.7498 (ptt90) cc_final: 0.7209 (mtm180) REVERT: c 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7663 (tt0) REVERT: d 76 GLN cc_start: 0.8892 (OUTLIER) cc_final: 0.8625 (pt0) REVERT: f 210 ARG cc_start: 0.7499 (ptt90) cc_final: 0.7208 (mtm180) REVERT: h 124 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7662 (tt0) REVERT: i 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8625 (pt0) REVERT: j 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8624 (pt0) REVERT: l 210 ARG cc_start: 0.7498 (ptt90) cc_final: 0.7210 (mtm180) REVERT: n 124 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7663 (tt0) REVERT: o 124 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7663 (tt0) REVERT: p 76 GLN cc_start: 0.8890 (OUTLIER) cc_final: 0.8624 (pt0) REVERT: r 210 ARG cc_start: 0.7515 (ptt90) cc_final: 0.7225 (mtm180) REVERT: u 124 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7664 (tt0) REVERT: v 76 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8624 (pt0) REVERT: x 210 ARG cc_start: 0.7497 (ptt90) cc_final: 0.7209 (mtm180) outliers start: 129 outliers final: 44 residues processed: 783 average time/residue: 2.0838 time to fit residues: 2213.9414 Evaluate side-chains 704 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 636 time to evaluate : 10.238 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLN Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 188 VAL Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 124 GLU Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 222 SER Chi-restraints excluded: chain J residue 76 GLN Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 124 GLU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain M residue 76 GLN Chi-restraints excluded: chain N residue 188 VAL Chi-restraints excluded: chain O residue 213 LEU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain P residue 124 GLU Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain Q residue 76 GLN Chi-restraints excluded: chain S residue 213 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 124 GLU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 222 SER Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain Y residue 213 LEU Chi-restraints excluded: chain Z residue 41 GLU Chi-restraints excluded: chain Z residue 124 GLU Chi-restraints excluded: chain Z residue 188 VAL Chi-restraints excluded: chain 0 residue 76 GLN Chi-restraints excluded: chain 2 residue 213 LEU Chi-restraints excluded: chain 4 residue 76 GLN Chi-restraints excluded: chain 6 residue 213 LEU Chi-restraints excluded: chain 8 residue 41 GLU Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 188 VAL Chi-restraints excluded: chain 8 residue 222 SER Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 124 GLU Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain d residue 76 GLN Chi-restraints excluded: chain f residue 213 LEU Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 124 GLU Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain i residue 76 GLN Chi-restraints excluded: chain j residue 76 GLN Chi-restraints excluded: chain l residue 213 LEU Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 188 VAL Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain o residue 188 VAL Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain r residue 213 LEU Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 124 GLU Chi-restraints excluded: chain u residue 188 VAL Chi-restraints excluded: chain u residue 222 SER Chi-restraints excluded: chain v residue 76 GLN Chi-restraints excluded: chain x residue 213 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 4.9990 chunk 1481 optimal weight: 3.9990 chunk 904 optimal weight: 0.9980 chunk 702 optimal weight: 10.0000 chunk 1029 optimal weight: 5.9990 chunk 1554 optimal weight: 0.8980 chunk 1430 optimal weight: 0.9980 chunk 1237 optimal weight: 10.0000 chunk 128 optimal weight: 4.9990 chunk 955 optimal weight: 9.9990 chunk 758 optimal weight: 2.9990 overall best weight: 1.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.1971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 122760 Z= 0.193 Angle : 0.521 6.724 168120 Z= 0.266 Chirality : 0.042 0.130 19860 Planarity : 0.004 0.031 22380 Dihedral : 4.079 14.317 17040 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 4.42 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.72 % Favored : 97.21 % Rotamer: Outliers : 0.69 % Allowed : 14.06 % Favored : 85.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.07), residues: 15720 helix: 2.14 (0.07), residues: 5160 sheet: 0.45 (0.09), residues: 4020 loop : -0.78 (0.08), residues: 6540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP r 205 HIS 0.003 0.001 HIS b 186 PHE 0.007 0.001 PHE S 81 TYR 0.006 0.001 TYR Z 177 ARG 0.008 0.000 ARG k 210 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 766 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 675 time to evaluate : 10.398 Fit side-chains REVERT: A 76 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8598 (pt0) REVERT: C 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7168 (mtm180) REVERT: E 124 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: G 124 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7366 (tt0) REVERT: G 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7168 (mtm180) REVERT: I 124 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7647 (tt0) REVERT: J 76 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8598 (pt0) REVERT: L 124 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7651 (tt0) REVERT: M 76 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8598 (pt0) REVERT: O 124 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7365 (tt0) REVERT: O 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7167 (mtm180) REVERT: P 124 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7648 (tt0) REVERT: Q 76 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.8599 (pt0) REVERT: S 124 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7371 (tt0) REVERT: S 210 ARG cc_start: 0.7487 (ptt90) cc_final: 0.7167 (mtm180) REVERT: V 124 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7651 (tt0) REVERT: W 76 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.8599 (pt0) REVERT: Y 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7166 (mtm180) REVERT: Z 124 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7650 (tt0) REVERT: 0 76 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8598 (pt0) REVERT: 2 124 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7356 (tt0) REVERT: 2 210 ARG cc_start: 0.7485 (ptt90) cc_final: 0.7165 (mtm180) REVERT: 4 76 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8598 (pt0) REVERT: 6 124 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7362 (tt0) REVERT: 6 210 ARG cc_start: 0.7491 (ptt90) cc_final: 0.7212 (mtm180) REVERT: 8 124 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7646 (tt0) REVERT: a 124 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7365 (tt0) REVERT: a 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7166 (mtm180) REVERT: c 124 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: d 76 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.8598 (pt0) REVERT: f 124 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7366 (tt0) REVERT: f 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7166 (mtm180) REVERT: h 124 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: i 76 GLN cc_start: 0.8859 (OUTLIER) cc_final: 0.8599 (pt0) REVERT: j 76 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.8599 (pt0) REVERT: l 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7167 (mtm180) REVERT: n 124 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: o 124 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: p 76 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8597 (pt0) REVERT: r 210 ARG cc_start: 0.7491 (ptt90) cc_final: 0.7212 (mtm180) REVERT: u 124 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: v 76 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8598 (pt0) REVERT: x 124 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7374 (tt0) REVERT: x 210 ARG cc_start: 0.7486 (ptt90) cc_final: 0.7166 (mtm180) outliers start: 91 outliers final: 52 residues processed: 765 average time/residue: 2.0942 time to fit residues: 2201.2842 Evaluate side-chains 736 residues out of total 13140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 652 time to evaluate : 10.483 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 GLN Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 188 VAL Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain G residue 124 GLU Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 124 GLU Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 222 SER Chi-restraints excluded: chain J residue 76 GLN Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 124 GLU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain M residue 76 GLN Chi-restraints excluded: chain N residue 188 VAL Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 213 LEU Chi-restraints excluded: chain P residue 41 GLU Chi-restraints excluded: chain P residue 124 GLU Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain Q residue 76 GLN Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain S residue 124 GLU Chi-restraints excluded: chain S residue 213 LEU Chi-restraints excluded: chain V residue 41 GLU Chi-restraints excluded: chain V residue 124 GLU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 222 SER Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 188 VAL Chi-restraints excluded: chain Y residue 213 LEU Chi-restraints excluded: chain Z residue 41 GLU Chi-restraints excluded: chain Z residue 124 GLU Chi-restraints excluded: chain Z residue 188 VAL Chi-restraints excluded: chain Z residue 222 SER Chi-restraints excluded: chain 0 residue 76 GLN Chi-restraints excluded: chain 2 residue 124 GLU Chi-restraints excluded: chain 2 residue 213 LEU Chi-restraints excluded: chain 4 residue 76 GLN Chi-restraints excluded: chain 6 residue 124 GLU Chi-restraints excluded: chain 6 residue 213 LEU Chi-restraints excluded: chain 8 residue 41 GLU Chi-restraints excluded: chain 8 residue 124 GLU Chi-restraints excluded: chain 8 residue 188 VAL Chi-restraints excluded: chain 8 residue 222 SER Chi-restraints excluded: chain a residue 124 GLU Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain b residue 61 THR Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 124 GLU Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain c residue 222 SER Chi-restraints excluded: chain d residue 76 GLN Chi-restraints excluded: chain f residue 124 GLU Chi-restraints excluded: chain f residue 213 LEU Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 124 GLU Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain i residue 76 GLN Chi-restraints excluded: chain j residue 76 GLN Chi-restraints excluded: chain l residue 213 LEU Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain n residue 124 GLU Chi-restraints excluded: chain n residue 188 VAL Chi-restraints excluded: chain n residue 222 SER Chi-restraints excluded: chain o residue 41 GLU Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain o residue 188 VAL Chi-restraints excluded: chain o residue 222 SER Chi-restraints excluded: chain p residue 76 GLN Chi-restraints excluded: chain r residue 213 LEU Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 124 GLU Chi-restraints excluded: chain u residue 188 VAL Chi-restraints excluded: chain u residue 222 SER Chi-restraints excluded: chain v residue 76 GLN Chi-restraints excluded: chain x residue 124 GLU Chi-restraints excluded: chain x residue 213 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 9.9990 chunk 1318 optimal weight: 5.9990 chunk 379 optimal weight: 5.9990 chunk 1141 optimal weight: 5.9990 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 0.9990 chunk 1239 optimal weight: 1.9990 chunk 518 optimal weight: 7.9990 chunk 1272 optimal weight: 10.0000 chunk 156 optimal weight: 7.9990 chunk 228 optimal weight: 9.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.117662 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3224 r_free = 0.3224 target = 0.107742 restraints weight = 147254.874| |-----------------------------------------------------------------------------| r_work (start): 0.3219 rms_B_bonded: 1.21 r_work: 0.3136 rms_B_bonded: 1.56 restraints_weight: 0.5000 r_work: 0.3032 rms_B_bonded: 2.79 restraints_weight: 0.2500 r_work (final): 0.3032 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 122760 Z= 0.346 Angle : 0.608 8.467 168120 Z= 0.307 Chirality : 0.045 0.131 19860 Planarity : 0.005 0.036 22380 Dihedral : 4.445 16.349 17040 Min Nonbonded Distance : 2.304 Molprobity Statistics. All-atom Clashscore : 4.31 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.21 % Favored : 96.71 % Rotamer: Outliers : 0.97 % Allowed : 13.69 % Favored : 85.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.43 (0.07), residues: 15720 helix: 1.74 (0.07), residues: 5160 sheet: 0.46 (0.08), residues: 3960 loop : -1.00 (0.07), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP 1 122 HIS 0.004 0.001 HIS D 186 PHE 0.009 0.002 PHE f 81 TYR 0.007 0.001 TYR 2 245 ARG 0.009 0.001 ARG F 210 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34896.03 seconds wall clock time: 604 minutes 39.34 seconds (36279.34 seconds total)