Starting phenix.real_space_refine on Fri Mar 15 15:30:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wkv_21810/03_2024/6wkv_21810_trim_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wkv_21810/03_2024/6wkv_21810.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.99 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wkv_21810/03_2024/6wkv_21810.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wkv_21810/03_2024/6wkv_21810.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wkv_21810/03_2024/6wkv_21810_trim_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wkv_21810/03_2024/6wkv_21810_trim_updated.pdb" } resolution = 2.99 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 60 5.49 5 S 180 5.16 5 C 81000 2.51 5 N 21120 2.21 5 O 24240 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 162": "OD1" <-> "OD2" Residue "A PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 186": "NH1" <-> "NH2" Residue "A ASP 214": "OD1" <-> "OD2" Residue "A ASP 222": "OD1" <-> "OD2" Residue "A ASP 233": "OD1" <-> "OD2" Residue "A ARG 236": "NH1" <-> "NH2" Residue "B PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 162": "OD1" <-> "OD2" Residue "B PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 186": "NH1" <-> "NH2" Residue "B ASP 214": "OD1" <-> "OD2" Residue "B ASP 222": "OD1" <-> "OD2" Residue "B ASP 233": "OD1" <-> "OD2" Residue "B ARG 236": "NH1" <-> "NH2" Residue "C PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 162": "OD1" <-> "OD2" Residue "C PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 186": "NH1" <-> "NH2" Residue "C ASP 214": "OD1" <-> "OD2" Residue "C ASP 222": "OD1" <-> "OD2" Residue "C ASP 233": "OD1" <-> "OD2" Residue "C ARG 236": "NH1" <-> "NH2" Residue "D PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 162": "OD1" <-> "OD2" Residue "D PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 186": "NH1" <-> "NH2" Residue "D ASP 214": "OD1" <-> "OD2" Residue "D ASP 222": "OD1" <-> "OD2" Residue "D ASP 233": "OD1" <-> "OD2" Residue "D ARG 236": "NH1" <-> "NH2" Residue "E PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 162": "OD1" <-> "OD2" Residue "E PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 186": "NH1" <-> "NH2" Residue "E ASP 214": "OD1" <-> "OD2" Residue "E ASP 222": "OD1" <-> "OD2" Residue "E ASP 233": "OD1" <-> "OD2" Residue "E ARG 236": "NH1" <-> "NH2" Residue "F PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 162": "OD1" <-> "OD2" Residue "F PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 186": "NH1" <-> "NH2" Residue "F ASP 214": "OD1" <-> "OD2" Residue "F ASP 222": "OD1" <-> "OD2" Residue "F ASP 233": "OD1" <-> "OD2" Residue "F ARG 236": "NH1" <-> "NH2" Residue "G PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 162": "OD1" <-> "OD2" Residue "G PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 186": "NH1" <-> "NH2" Residue "G ASP 214": "OD1" <-> "OD2" Residue "G ASP 222": "OD1" <-> "OD2" Residue "G ASP 233": "OD1" <-> "OD2" Residue "G ARG 236": "NH1" <-> "NH2" Residue "H PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 162": "OD1" <-> "OD2" Residue "H PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 186": "NH1" <-> "NH2" Residue "H ASP 214": "OD1" <-> "OD2" Residue "H ASP 222": "OD1" <-> "OD2" Residue "H ASP 233": "OD1" <-> "OD2" Residue "H ARG 236": "NH1" <-> "NH2" Residue "I PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 162": "OD1" <-> "OD2" Residue "I PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 186": "NH1" <-> "NH2" Residue "I ASP 214": "OD1" <-> "OD2" Residue "I ASP 222": "OD1" <-> "OD2" Residue "I ASP 233": "OD1" <-> "OD2" Residue "I ARG 236": "NH1" <-> "NH2" Residue "J PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 162": "OD1" <-> "OD2" Residue "J PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 186": "NH1" <-> "NH2" Residue "J ASP 214": "OD1" <-> "OD2" Residue "J ASP 222": "OD1" <-> "OD2" Residue "J ASP 233": "OD1" <-> "OD2" Residue "J ARG 236": "NH1" <-> "NH2" Residue "K PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 162": "OD1" <-> "OD2" Residue "K PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 186": "NH1" <-> "NH2" Residue "K ASP 214": "OD1" <-> "OD2" Residue "K ASP 222": "OD1" <-> "OD2" Residue "K ASP 233": "OD1" <-> "OD2" Residue "K ARG 236": "NH1" <-> "NH2" Residue "L PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 162": "OD1" <-> "OD2" Residue "L PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 186": "NH1" <-> "NH2" Residue "L ASP 214": "OD1" <-> "OD2" Residue "L ASP 222": "OD1" <-> "OD2" Residue "L ASP 233": "OD1" <-> "OD2" Residue "L ARG 236": "NH1" <-> "NH2" Residue "M PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 162": "OD1" <-> "OD2" Residue "M PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 186": "NH1" <-> "NH2" Residue "M ASP 214": "OD1" <-> "OD2" Residue "M ASP 222": "OD1" <-> "OD2" Residue "M ASP 233": "OD1" <-> "OD2" Residue "M ARG 236": "NH1" <-> "NH2" Residue "N PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 162": "OD1" <-> "OD2" Residue "N PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 186": "NH1" <-> "NH2" Residue "N ASP 214": "OD1" <-> "OD2" Residue "N ASP 222": "OD1" <-> "OD2" Residue "N ASP 233": "OD1" <-> "OD2" Residue "N ARG 236": "NH1" <-> "NH2" Residue "O PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 162": "OD1" <-> "OD2" Residue "O PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 186": "NH1" <-> "NH2" Residue "O ASP 214": "OD1" <-> "OD2" Residue "O ASP 222": "OD1" <-> "OD2" Residue "O ASP 233": "OD1" <-> "OD2" Residue "O ARG 236": "NH1" <-> "NH2" Residue "P PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 162": "OD1" <-> "OD2" Residue "P PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 186": "NH1" <-> "NH2" Residue "P ASP 214": "OD1" <-> "OD2" Residue "P ASP 222": "OD1" <-> "OD2" Residue "P ASP 233": "OD1" <-> "OD2" Residue "P ARG 236": "NH1" <-> "NH2" Residue "Q PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 162": "OD1" <-> "OD2" Residue "Q PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 186": "NH1" <-> "NH2" Residue "Q ASP 214": "OD1" <-> "OD2" Residue "Q ASP 222": "OD1" <-> "OD2" Residue "Q ASP 233": "OD1" <-> "OD2" Residue "Q ARG 236": "NH1" <-> "NH2" Residue "R PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 162": "OD1" <-> "OD2" Residue "R PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 186": "NH1" <-> "NH2" Residue "R ASP 214": "OD1" <-> "OD2" Residue "R ASP 222": "OD1" <-> "OD2" Residue "R ASP 233": "OD1" <-> "OD2" Residue "R ARG 236": "NH1" <-> "NH2" Residue "S PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 162": "OD1" <-> "OD2" Residue "S PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 186": "NH1" <-> "NH2" Residue "S ASP 214": "OD1" <-> "OD2" Residue "S ASP 222": "OD1" <-> "OD2" Residue "S ASP 233": "OD1" <-> "OD2" Residue "S ARG 236": "NH1" <-> "NH2" Residue "T PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 162": "OD1" <-> "OD2" Residue "T PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 186": "NH1" <-> "NH2" Residue "T ASP 214": "OD1" <-> "OD2" Residue "T ASP 222": "OD1" <-> "OD2" Residue "T ASP 233": "OD1" <-> "OD2" Residue "T ARG 236": "NH1" <-> "NH2" Residue "U PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 162": "OD1" <-> "OD2" Residue "U PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 186": "NH1" <-> "NH2" Residue "U ASP 214": "OD1" <-> "OD2" Residue "U ASP 222": "OD1" <-> "OD2" Residue "U ASP 233": "OD1" <-> "OD2" Residue "U ARG 236": "NH1" <-> "NH2" Residue "V PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 162": "OD1" <-> "OD2" Residue "V PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 186": "NH1" <-> "NH2" Residue "V ASP 214": "OD1" <-> "OD2" Residue "V ASP 222": "OD1" <-> "OD2" Residue "V ASP 233": "OD1" <-> "OD2" Residue "V ARG 236": "NH1" <-> "NH2" Residue "W PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 162": "OD1" <-> "OD2" Residue "W PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 186": "NH1" <-> "NH2" Residue "W ASP 214": "OD1" <-> "OD2" Residue "W ASP 222": "OD1" <-> "OD2" Residue "W ASP 233": "OD1" <-> "OD2" Residue "W ARG 236": "NH1" <-> "NH2" Residue "X PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 162": "OD1" <-> "OD2" Residue "X PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 186": "NH1" <-> "NH2" Residue "X ASP 214": "OD1" <-> "OD2" Residue "X ASP 222": "OD1" <-> "OD2" Residue "X ASP 233": "OD1" <-> "OD2" Residue "X ARG 236": "NH1" <-> "NH2" Residue "Y PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 162": "OD1" <-> "OD2" Residue "Y PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 186": "NH1" <-> "NH2" Residue "Y ASP 214": "OD1" <-> "OD2" Residue "Y ASP 222": "OD1" <-> "OD2" Residue "Y ASP 233": "OD1" <-> "OD2" Residue "Y ARG 236": "NH1" <-> "NH2" Residue "Z PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 162": "OD1" <-> "OD2" Residue "Z PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 186": "NH1" <-> "NH2" Residue "Z ASP 214": "OD1" <-> "OD2" Residue "Z ASP 222": "OD1" <-> "OD2" Residue "Z ASP 233": "OD1" <-> "OD2" Residue "Z ARG 236": "NH1" <-> "NH2" Residue "0 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 162": "OD1" <-> "OD2" Residue "0 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 186": "NH1" <-> "NH2" Residue "0 ASP 214": "OD1" <-> "OD2" Residue "0 ASP 222": "OD1" <-> "OD2" Residue "0 ASP 233": "OD1" <-> "OD2" Residue "0 ARG 236": "NH1" <-> "NH2" Residue "1 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 162": "OD1" <-> "OD2" Residue "1 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 186": "NH1" <-> "NH2" Residue "1 ASP 214": "OD1" <-> "OD2" Residue "1 ASP 222": "OD1" <-> "OD2" Residue "1 ASP 233": "OD1" <-> "OD2" Residue "1 ARG 236": "NH1" <-> "NH2" Residue "2 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 162": "OD1" <-> "OD2" Residue "2 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 186": "NH1" <-> "NH2" Residue "2 ASP 214": "OD1" <-> "OD2" Residue "2 ASP 222": "OD1" <-> "OD2" Residue "2 ASP 233": "OD1" <-> "OD2" Residue "2 ARG 236": "NH1" <-> "NH2" Residue "3 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 162": "OD1" <-> "OD2" Residue "3 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 186": "NH1" <-> "NH2" Residue "3 ASP 214": "OD1" <-> "OD2" Residue "3 ASP 222": "OD1" <-> "OD2" Residue "3 ASP 233": "OD1" <-> "OD2" Residue "3 ARG 236": "NH1" <-> "NH2" Residue "4 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 162": "OD1" <-> "OD2" Residue "4 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 186": "NH1" <-> "NH2" Residue "4 ASP 214": "OD1" <-> "OD2" Residue "4 ASP 222": "OD1" <-> "OD2" Residue "4 ASP 233": "OD1" <-> "OD2" Residue "4 ARG 236": "NH1" <-> "NH2" Residue "5 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 162": "OD1" <-> "OD2" Residue "5 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 186": "NH1" <-> "NH2" Residue "5 ASP 214": "OD1" <-> "OD2" Residue "5 ASP 222": "OD1" <-> "OD2" Residue "5 ASP 233": "OD1" <-> "OD2" Residue "5 ARG 236": "NH1" <-> "NH2" Residue "6 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 162": "OD1" <-> "OD2" Residue "6 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 186": "NH1" <-> "NH2" Residue "6 ASP 214": "OD1" <-> "OD2" Residue "6 ASP 222": "OD1" <-> "OD2" Residue "6 ASP 233": "OD1" <-> "OD2" Residue "6 ARG 236": "NH1" <-> "NH2" Residue "7 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 162": "OD1" <-> "OD2" Residue "7 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 186": "NH1" <-> "NH2" Residue "7 ASP 214": "OD1" <-> "OD2" Residue "7 ASP 222": "OD1" <-> "OD2" Residue "7 ASP 233": "OD1" <-> "OD2" Residue "7 ARG 236": "NH1" <-> "NH2" Residue "8 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 162": "OD1" <-> "OD2" Residue "8 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 186": "NH1" <-> "NH2" Residue "8 ASP 214": "OD1" <-> "OD2" Residue "8 ASP 222": "OD1" <-> "OD2" Residue "8 ASP 233": "OD1" <-> "OD2" Residue "8 ARG 236": "NH1" <-> "NH2" Residue "9 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 162": "OD1" <-> "OD2" Residue "9 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 186": "NH1" <-> "NH2" Residue "9 ASP 214": "OD1" <-> "OD2" Residue "9 ASP 222": "OD1" <-> "OD2" Residue "9 ASP 233": "OD1" <-> "OD2" Residue "9 ARG 236": "NH1" <-> "NH2" Residue "a PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 162": "OD1" <-> "OD2" Residue "a PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 186": "NH1" <-> "NH2" Residue "a ASP 214": "OD1" <-> "OD2" Residue "a ASP 222": "OD1" <-> "OD2" Residue "a ASP 233": "OD1" <-> "OD2" Residue "a ARG 236": "NH1" <-> "NH2" Residue "b PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 162": "OD1" <-> "OD2" Residue "b PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 186": "NH1" <-> "NH2" Residue "b ASP 214": "OD1" <-> "OD2" Residue "b ASP 222": "OD1" <-> "OD2" Residue "b ASP 233": "OD1" <-> "OD2" Residue "b ARG 236": "NH1" <-> "NH2" Residue "c PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 162": "OD1" <-> "OD2" Residue "c PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 186": "NH1" <-> "NH2" Residue "c ASP 214": "OD1" <-> "OD2" Residue "c ASP 222": "OD1" <-> "OD2" Residue "c ASP 233": "OD1" <-> "OD2" Residue "c ARG 236": "NH1" <-> "NH2" Residue "d PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 162": "OD1" <-> "OD2" Residue "d PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 186": "NH1" <-> "NH2" Residue "d ASP 214": "OD1" <-> "OD2" Residue "d ASP 222": "OD1" <-> "OD2" Residue "d ASP 233": "OD1" <-> "OD2" Residue "d ARG 236": "NH1" <-> "NH2" Residue "e PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 162": "OD1" <-> "OD2" Residue "e PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 186": "NH1" <-> "NH2" Residue "e ASP 214": "OD1" <-> "OD2" Residue "e ASP 222": "OD1" <-> "OD2" Residue "e ASP 233": "OD1" <-> "OD2" Residue "e ARG 236": "NH1" <-> "NH2" Residue "f PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 162": "OD1" <-> "OD2" Residue "f PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 186": "NH1" <-> "NH2" Residue "f ASP 214": "OD1" <-> "OD2" Residue "f ASP 222": "OD1" <-> "OD2" Residue "f ASP 233": "OD1" <-> "OD2" Residue "f ARG 236": "NH1" <-> "NH2" Residue "g PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 162": "OD1" <-> "OD2" Residue "g PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 186": "NH1" <-> "NH2" Residue "g ASP 214": "OD1" <-> "OD2" Residue "g ASP 222": "OD1" <-> "OD2" Residue "g ASP 233": "OD1" <-> "OD2" Residue "g ARG 236": "NH1" <-> "NH2" Residue "h PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 162": "OD1" <-> "OD2" Residue "h PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 186": "NH1" <-> "NH2" Residue "h ASP 214": "OD1" <-> "OD2" Residue "h ASP 222": "OD1" <-> "OD2" Residue "h ASP 233": "OD1" <-> "OD2" Residue "h ARG 236": "NH1" <-> "NH2" Residue "i PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 162": "OD1" <-> "OD2" Residue "i PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 186": "NH1" <-> "NH2" Residue "i ASP 214": "OD1" <-> "OD2" Residue "i ASP 222": "OD1" <-> "OD2" Residue "i ASP 233": "OD1" <-> "OD2" Residue "i ARG 236": "NH1" <-> "NH2" Residue "j PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 162": "OD1" <-> "OD2" Residue "j PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 186": "NH1" <-> "NH2" Residue "j ASP 214": "OD1" <-> "OD2" Residue "j ASP 222": "OD1" <-> "OD2" Residue "j ASP 233": "OD1" <-> "OD2" Residue "j ARG 236": "NH1" <-> "NH2" Residue "k PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 162": "OD1" <-> "OD2" Residue "k PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 186": "NH1" <-> "NH2" Residue "k ASP 214": "OD1" <-> "OD2" Residue "k ASP 222": "OD1" <-> "OD2" Residue "k ASP 233": "OD1" <-> "OD2" Residue "k ARG 236": "NH1" <-> "NH2" Residue "l PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 162": "OD1" <-> "OD2" Residue "l PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 186": "NH1" <-> "NH2" Residue "l ASP 214": "OD1" <-> "OD2" Residue "l ASP 222": "OD1" <-> "OD2" Residue "l ASP 233": "OD1" <-> "OD2" Residue "l ARG 236": "NH1" <-> "NH2" Residue "m PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 162": "OD1" <-> "OD2" Residue "m PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 186": "NH1" <-> "NH2" Residue "m ASP 214": "OD1" <-> "OD2" Residue "m ASP 222": "OD1" <-> "OD2" Residue "m ASP 233": "OD1" <-> "OD2" Residue "m ARG 236": "NH1" <-> "NH2" Residue "n PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 162": "OD1" <-> "OD2" Residue "n PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 186": "NH1" <-> "NH2" Residue "n ASP 214": "OD1" <-> "OD2" Residue "n ASP 222": "OD1" <-> "OD2" Residue "n ASP 233": "OD1" <-> "OD2" Residue "n ARG 236": "NH1" <-> "NH2" Residue "o PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 162": "OD1" <-> "OD2" Residue "o PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 186": "NH1" <-> "NH2" Residue "o ASP 214": "OD1" <-> "OD2" Residue "o ASP 222": "OD1" <-> "OD2" Residue "o ASP 233": "OD1" <-> "OD2" Residue "o ARG 236": "NH1" <-> "NH2" Residue "p PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 162": "OD1" <-> "OD2" Residue "p PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 186": "NH1" <-> "NH2" Residue "p ASP 214": "OD1" <-> "OD2" Residue "p ASP 222": "OD1" <-> "OD2" Residue "p ASP 233": "OD1" <-> "OD2" Residue "p ARG 236": "NH1" <-> "NH2" Residue "q PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 162": "OD1" <-> "OD2" Residue "q PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 186": "NH1" <-> "NH2" Residue "q ASP 214": "OD1" <-> "OD2" Residue "q ASP 222": "OD1" <-> "OD2" Residue "q ASP 233": "OD1" <-> "OD2" Residue "q ARG 236": "NH1" <-> "NH2" Residue "r PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 162": "OD1" <-> "OD2" Residue "r PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 186": "NH1" <-> "NH2" Residue "r ASP 214": "OD1" <-> "OD2" Residue "r ASP 222": "OD1" <-> "OD2" Residue "r ASP 233": "OD1" <-> "OD2" Residue "r ARG 236": "NH1" <-> "NH2" Residue "s PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 162": "OD1" <-> "OD2" Residue "s PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 186": "NH1" <-> "NH2" Residue "s ASP 214": "OD1" <-> "OD2" Residue "s ASP 222": "OD1" <-> "OD2" Residue "s ASP 233": "OD1" <-> "OD2" Residue "s ARG 236": "NH1" <-> "NH2" Residue "t PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 162": "OD1" <-> "OD2" Residue "t PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 186": "NH1" <-> "NH2" Residue "t ASP 214": "OD1" <-> "OD2" Residue "t ASP 222": "OD1" <-> "OD2" Residue "t ASP 233": "OD1" <-> "OD2" Residue "t ARG 236": "NH1" <-> "NH2" Residue "u PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 162": "OD1" <-> "OD2" Residue "u PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 186": "NH1" <-> "NH2" Residue "u ASP 214": "OD1" <-> "OD2" Residue "u ASP 222": "OD1" <-> "OD2" Residue "u ASP 233": "OD1" <-> "OD2" Residue "u ARG 236": "NH1" <-> "NH2" Residue "v PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 162": "OD1" <-> "OD2" Residue "v PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 186": "NH1" <-> "NH2" Residue "v ASP 214": "OD1" <-> "OD2" Residue "v ASP 222": "OD1" <-> "OD2" Residue "v ASP 233": "OD1" <-> "OD2" Residue "v ARG 236": "NH1" <-> "NH2" Residue "w PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 162": "OD1" <-> "OD2" Residue "w PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 186": "NH1" <-> "NH2" Residue "w ASP 214": "OD1" <-> "OD2" Residue "w ASP 222": "OD1" <-> "OD2" Residue "w ASP 233": "OD1" <-> "OD2" Residue "w ARG 236": "NH1" <-> "NH2" Residue "x PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 162": "OD1" <-> "OD2" Residue "x PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 186": "NH1" <-> "NH2" Residue "x ASP 214": "OD1" <-> "OD2" Residue "x ASP 222": "OD1" <-> "OD2" Residue "x ASP 233": "OD1" <-> "OD2" Residue "x ARG 236": "NH1" <-> "NH2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 126600 Number of models: 1 Model: "" Number of chains: 108 Chain: "A" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "B" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "C" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "D" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "E" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "F" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "G" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "H" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "I" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "J" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "K" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "L" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "M" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "N" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "O" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "P" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "Q" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "R" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "S" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "T" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "U" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "V" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "W" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "X" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "Y" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "Z" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "0" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "1" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "2" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "3" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "4" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "5" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "6" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "7" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "8" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "9" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "a" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "b" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "c" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "d" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "e" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "f" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "g" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "h" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "i" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "j" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "k" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "l" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "m" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "n" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "o" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "p" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "q" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "r" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "s" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "t" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "u" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "v" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "w" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "x" Number of atoms: 2079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2079 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "A" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "X" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "Y" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "0" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "1" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "2" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "3" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "4" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "5" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "6" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "7" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "a" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "c" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "d" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "e" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "h" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "i" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "j" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "k" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "m" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "n" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "p" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "q" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "r" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'FMN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "s" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "t" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "u" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "w" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Chain: "x" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 47.06, per 1000 atoms: 0.37 Number of scatterers: 126600 At special positions: 0 Unit cell: (252.72, 248.56, 252.72, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 180 16.00 P 60 15.00 O 24240 8.00 N 21120 7.00 C 81000 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: 33.30 Conformation dependent library (CDL) restraints added in 16.6 seconds 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28440 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 480 helices and 300 sheets defined 40.1% alpha, 29.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 28.25 Creating SS restraints... Processing helix chain 'A' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN A 17 " --> pdb=" O GLU A 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU A 18 " --> pdb=" O LYS A 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR A 29 " --> pdb=" O GLU A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE A 36 " --> pdb=" O TYR A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU A 92 " --> pdb=" O GLU A 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG A 94 " --> pdb=" O ASP A 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY A 95 " --> pdb=" O ASN A 91 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR A 107 " --> pdb=" O SER A 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL A 118 " --> pdb=" O PHE A 114 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE A 119 " --> pdb=" O GLU A 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU A 150 " --> pdb=" O LYS A 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER A 157 " --> pdb=" O VAL A 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE A 158 " --> pdb=" O ARG A 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP A 162 " --> pdb=" O ILE A 158 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE A 178 " --> pdb=" O THR A 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN A 179 " --> pdb=" O ASP A 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE A 180 " --> pdb=" O ARG A 176 " (cutoff:3.500A) Processing helix chain 'A' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU A 189 " --> pdb=" O LYS A 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG A 192 " --> pdb=" O GLU A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU A 253 " --> pdb=" O ASN A 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE A 254 " --> pdb=" O PRO A 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 249 through 254' Processing helix chain 'B' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN B 17 " --> pdb=" O GLU B 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU B 18 " --> pdb=" O LYS B 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR B 29 " --> pdb=" O GLU B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE B 36 " --> pdb=" O TYR B 32 " (cutoff:3.500A) Processing helix chain 'B' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU B 92 " --> pdb=" O GLU B 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU B 93 " --> pdb=" O LEU B 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY B 95 " --> pdb=" O ASN B 91 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR B 107 " --> pdb=" O SER B 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL B 118 " --> pdb=" O PHE B 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE B 119 " --> pdb=" O GLU B 115 " (cutoff:3.500A) Processing helix chain 'B' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU B 150 " --> pdb=" O LYS B 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER B 157 " --> pdb=" O VAL B 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE B 158 " --> pdb=" O ARG B 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP B 162 " --> pdb=" O ILE B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE B 178 " --> pdb=" O THR B 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN B 179 " --> pdb=" O ASP B 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE B 180 " --> pdb=" O ARG B 176 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU B 189 " --> pdb=" O LYS B 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG B 192 " --> pdb=" O GLU B 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU B 253 " --> pdb=" O ASN B 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE B 254 " --> pdb=" O PRO B 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 249 through 254' Processing helix chain 'C' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN C 17 " --> pdb=" O GLU C 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU C 18 " --> pdb=" O LYS C 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR C 29 " --> pdb=" O GLU C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE C 36 " --> pdb=" O TYR C 32 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU C 92 " --> pdb=" O GLU C 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU C 93 " --> pdb=" O LEU C 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG C 94 " --> pdb=" O ASP C 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY C 95 " --> pdb=" O ASN C 91 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR C 107 " --> pdb=" O SER C 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL C 118 " --> pdb=" O PHE C 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE C 119 " --> pdb=" O GLU C 115 " (cutoff:3.500A) Processing helix chain 'C' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU C 150 " --> pdb=" O LYS C 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER C 157 " --> pdb=" O VAL C 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE C 158 " --> pdb=" O ARG C 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP C 162 " --> pdb=" O ILE C 158 " (cutoff:3.500A) Processing helix chain 'C' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE C 178 " --> pdb=" O THR C 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN C 179 " --> pdb=" O ASP C 175 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N PHE C 180 " --> pdb=" O ARG C 176 " (cutoff:3.500A) Processing helix chain 'C' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU C 189 " --> pdb=" O LYS C 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG C 192 " --> pdb=" O GLU C 188 " (cutoff:3.500A) Processing helix chain 'C' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU C 253 " --> pdb=" O ASN C 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE C 254 " --> pdb=" O PRO C 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 249 through 254' Processing helix chain 'D' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN D 17 " --> pdb=" O GLU D 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU D 18 " --> pdb=" O LYS D 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR D 29 " --> pdb=" O GLU D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE D 36 " --> pdb=" O TYR D 32 " (cutoff:3.500A) Processing helix chain 'D' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU D 92 " --> pdb=" O GLU D 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU D 93 " --> pdb=" O LEU D 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG D 94 " --> pdb=" O ASP D 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY D 95 " --> pdb=" O ASN D 91 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR D 107 " --> pdb=" O SER D 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL D 118 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE D 119 " --> pdb=" O GLU D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU D 150 " --> pdb=" O LYS D 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER D 157 " --> pdb=" O VAL D 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE D 158 " --> pdb=" O ARG D 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP D 162 " --> pdb=" O ILE D 158 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE D 178 " --> pdb=" O THR D 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN D 179 " --> pdb=" O ASP D 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE D 180 " --> pdb=" O ARG D 176 " (cutoff:3.500A) Processing helix chain 'D' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU D 189 " --> pdb=" O LYS D 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG D 192 " --> pdb=" O GLU D 188 " (cutoff:3.500A) Processing helix chain 'D' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU D 253 " --> pdb=" O ASN D 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE D 254 " --> pdb=" O PRO D 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 249 through 254' Processing helix chain 'E' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN E 17 " --> pdb=" O GLU E 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR E 29 " --> pdb=" O GLU E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE E 36 " --> pdb=" O TYR E 32 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU E 92 " --> pdb=" O GLU E 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU E 93 " --> pdb=" O LEU E 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY E 95 " --> pdb=" O ASN E 91 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR E 107 " --> pdb=" O SER E 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL E 118 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE E 119 " --> pdb=" O GLU E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER E 157 " --> pdb=" O VAL E 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE E 158 " --> pdb=" O ARG E 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP E 162 " --> pdb=" O ILE E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE E 178 " --> pdb=" O THR E 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN E 179 " --> pdb=" O ASP E 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE E 180 " --> pdb=" O ARG E 176 " (cutoff:3.500A) Processing helix chain 'E' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU E 189 " --> pdb=" O LYS E 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG E 192 " --> pdb=" O GLU E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU E 253 " --> pdb=" O ASN E 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE E 254 " --> pdb=" O PRO E 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 249 through 254' Processing helix chain 'F' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN F 17 " --> pdb=" O GLU F 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU F 18 " --> pdb=" O LYS F 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR F 29 " --> pdb=" O GLU F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE F 36 " --> pdb=" O TYR F 32 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU F 92 " --> pdb=" O GLU F 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU F 93 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG F 94 " --> pdb=" O ASP F 90 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLY F 95 " --> pdb=" O ASN F 91 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR F 107 " --> pdb=" O SER F 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL F 118 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE F 119 " --> pdb=" O GLU F 115 " (cutoff:3.500A) Processing helix chain 'F' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU F 150 " --> pdb=" O LYS F 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER F 157 " --> pdb=" O VAL F 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE F 158 " --> pdb=" O ARG F 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP F 162 " --> pdb=" O ILE F 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE F 178 " --> pdb=" O THR F 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN F 179 " --> pdb=" O ASP F 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE F 180 " --> pdb=" O ARG F 176 " (cutoff:3.500A) Processing helix chain 'F' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU F 189 " --> pdb=" O LYS F 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG F 192 " --> pdb=" O GLU F 188 " (cutoff:3.500A) Processing helix chain 'F' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU F 253 " --> pdb=" O ASN F 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE F 254 " --> pdb=" O PRO F 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 249 through 254' Processing helix chain 'G' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN G 17 " --> pdb=" O GLU G 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU G 18 " --> pdb=" O LYS G 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR G 29 " --> pdb=" O GLU G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 32 through 37 removed outlier: 4.495A pdb=" N PHE G 36 " --> pdb=" O TYR G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU G 92 " --> pdb=" O GLU G 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU G 93 " --> pdb=" O LEU G 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG G 94 " --> pdb=" O ASP G 90 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLY G 95 " --> pdb=" O ASN G 91 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR G 107 " --> pdb=" O SER G 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL G 118 " --> pdb=" O PHE G 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE G 119 " --> pdb=" O GLU G 115 " (cutoff:3.500A) Processing helix chain 'G' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER G 157 " --> pdb=" O VAL G 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE G 158 " --> pdb=" O ARG G 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP G 162 " --> pdb=" O ILE G 158 " (cutoff:3.500A) Processing helix chain 'G' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE G 178 " --> pdb=" O THR G 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN G 179 " --> pdb=" O ASP G 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE G 180 " --> pdb=" O ARG G 176 " (cutoff:3.500A) Processing helix chain 'G' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU G 189 " --> pdb=" O LYS G 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG G 192 " --> pdb=" O GLU G 188 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU G 253 " --> pdb=" O ASN G 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE G 254 " --> pdb=" O PRO G 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 249 through 254' Processing helix chain 'H' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN H 17 " --> pdb=" O GLU H 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU H 18 " --> pdb=" O LYS H 14 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR H 29 " --> pdb=" O GLU H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE H 36 " --> pdb=" O TYR H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU H 92 " --> pdb=" O GLU H 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU H 93 " --> pdb=" O LEU H 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG H 94 " --> pdb=" O ASP H 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY H 95 " --> pdb=" O ASN H 91 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR H 107 " --> pdb=" O SER H 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL H 118 " --> pdb=" O PHE H 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE H 119 " --> pdb=" O GLU H 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU H 150 " --> pdb=" O LYS H 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER H 157 " --> pdb=" O VAL H 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE H 158 " --> pdb=" O ARG H 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP H 162 " --> pdb=" O ILE H 158 " (cutoff:3.500A) Processing helix chain 'H' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE H 178 " --> pdb=" O THR H 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN H 179 " --> pdb=" O ASP H 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE H 180 " --> pdb=" O ARG H 176 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU H 189 " --> pdb=" O LYS H 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG H 192 " --> pdb=" O GLU H 188 " (cutoff:3.500A) Processing helix chain 'H' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU H 253 " --> pdb=" O ASN H 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE H 254 " --> pdb=" O PRO H 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 249 through 254' Processing helix chain 'I' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN I 17 " --> pdb=" O GLU I 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU I 18 " --> pdb=" O LYS I 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR I 29 " --> pdb=" O GLU I 25 " (cutoff:3.500A) Processing helix chain 'I' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE I 36 " --> pdb=" O TYR I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU I 92 " --> pdb=" O GLU I 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU I 93 " --> pdb=" O LEU I 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY I 95 " --> pdb=" O ASN I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR I 107 " --> pdb=" O SER I 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL I 118 " --> pdb=" O PHE I 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE I 119 " --> pdb=" O GLU I 115 " (cutoff:3.500A) Processing helix chain 'I' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU I 150 " --> pdb=" O LYS I 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER I 157 " --> pdb=" O VAL I 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE I 158 " --> pdb=" O ARG I 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP I 162 " --> pdb=" O ILE I 158 " (cutoff:3.500A) Processing helix chain 'I' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE I 178 " --> pdb=" O THR I 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN I 179 " --> pdb=" O ASP I 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE I 180 " --> pdb=" O ARG I 176 " (cutoff:3.500A) Processing helix chain 'I' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU I 189 " --> pdb=" O LYS I 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG I 192 " --> pdb=" O GLU I 188 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU I 253 " --> pdb=" O ASN I 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE I 254 " --> pdb=" O PRO I 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 249 through 254' Processing helix chain 'J' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN J 17 " --> pdb=" O GLU J 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU J 18 " --> pdb=" O LYS J 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR J 29 " --> pdb=" O GLU J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE J 36 " --> pdb=" O TYR J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU J 92 " --> pdb=" O GLU J 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU J 93 " --> pdb=" O LEU J 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY J 95 " --> pdb=" O ASN J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 121 removed outlier: 3.667A pdb=" N THR J 107 " --> pdb=" O SER J 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL J 118 " --> pdb=" O PHE J 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE J 119 " --> pdb=" O GLU J 115 " (cutoff:3.500A) Processing helix chain 'J' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU J 150 " --> pdb=" O LYS J 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER J 157 " --> pdb=" O VAL J 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE J 158 " --> pdb=" O ARG J 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP J 162 " --> pdb=" O ILE J 158 " (cutoff:3.500A) Processing helix chain 'J' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE J 178 " --> pdb=" O THR J 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN J 179 " --> pdb=" O ASP J 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE J 180 " --> pdb=" O ARG J 176 " (cutoff:3.500A) Processing helix chain 'J' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU J 189 " --> pdb=" O LYS J 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG J 192 " --> pdb=" O GLU J 188 " (cutoff:3.500A) Processing helix chain 'J' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU J 253 " --> pdb=" O ASN J 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE J 254 " --> pdb=" O PRO J 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 249 through 254' Processing helix chain 'K' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN K 17 " --> pdb=" O GLU K 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU K 18 " --> pdb=" O LYS K 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 32 through 37 removed outlier: 4.495A pdb=" N PHE K 36 " --> pdb=" O TYR K 32 " (cutoff:3.500A) Processing helix chain 'K' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU K 92 " --> pdb=" O GLU K 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU K 93 " --> pdb=" O LEU K 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY K 95 " --> pdb=" O ASN K 91 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR K 107 " --> pdb=" O SER K 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL K 118 " --> pdb=" O PHE K 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE K 119 " --> pdb=" O GLU K 115 " (cutoff:3.500A) Processing helix chain 'K' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU K 150 " --> pdb=" O LYS K 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER K 157 " --> pdb=" O VAL K 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE K 158 " --> pdb=" O ARG K 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP K 162 " --> pdb=" O ILE K 158 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE K 178 " --> pdb=" O THR K 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN K 179 " --> pdb=" O ASP K 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE K 180 " --> pdb=" O ARG K 176 " (cutoff:3.500A) Processing helix chain 'K' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU K 189 " --> pdb=" O LYS K 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG K 192 " --> pdb=" O GLU K 188 " (cutoff:3.500A) Processing helix chain 'K' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU K 253 " --> pdb=" O ASN K 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE K 254 " --> pdb=" O PRO K 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 249 through 254' Processing helix chain 'L' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN L 17 " --> pdb=" O GLU L 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU L 18 " --> pdb=" O LYS L 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR L 29 " --> pdb=" O GLU L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE L 36 " --> pdb=" O TYR L 32 " (cutoff:3.500A) Processing helix chain 'L' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU L 92 " --> pdb=" O GLU L 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU L 93 " --> pdb=" O LEU L 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG L 94 " --> pdb=" O ASP L 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY L 95 " --> pdb=" O ASN L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 121 removed outlier: 3.667A pdb=" N THR L 107 " --> pdb=" O SER L 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL L 118 " --> pdb=" O PHE L 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE L 119 " --> pdb=" O GLU L 115 " (cutoff:3.500A) Processing helix chain 'L' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU L 150 " --> pdb=" O LYS L 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER L 157 " --> pdb=" O VAL L 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE L 158 " --> pdb=" O ARG L 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP L 162 " --> pdb=" O ILE L 158 " (cutoff:3.500A) Processing helix chain 'L' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE L 178 " --> pdb=" O THR L 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN L 179 " --> pdb=" O ASP L 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE L 180 " --> pdb=" O ARG L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU L 189 " --> pdb=" O LYS L 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG L 192 " --> pdb=" O GLU L 188 " (cutoff:3.500A) Processing helix chain 'L' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU L 253 " --> pdb=" O ASN L 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE L 254 " --> pdb=" O PRO L 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 249 through 254' Processing helix chain 'M' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN M 17 " --> pdb=" O GLU M 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU M 18 " --> pdb=" O LYS M 14 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR M 29 " --> pdb=" O GLU M 25 " (cutoff:3.500A) Processing helix chain 'M' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE M 36 " --> pdb=" O TYR M 32 " (cutoff:3.500A) Processing helix chain 'M' and resid 85 through 95 removed outlier: 4.087A pdb=" N LEU M 92 " --> pdb=" O GLU M 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU M 93 " --> pdb=" O LEU M 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG M 94 " --> pdb=" O ASP M 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY M 95 " --> pdb=" O ASN M 91 " (cutoff:3.500A) Processing helix chain 'M' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR M 107 " --> pdb=" O SER M 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL M 118 " --> pdb=" O PHE M 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE M 119 " --> pdb=" O GLU M 115 " (cutoff:3.500A) Processing helix chain 'M' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU M 150 " --> pdb=" O LYS M 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER M 157 " --> pdb=" O VAL M 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE M 158 " --> pdb=" O ARG M 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP M 162 " --> pdb=" O ILE M 158 " (cutoff:3.500A) Processing helix chain 'M' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN M 179 " --> pdb=" O ASP M 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE M 180 " --> pdb=" O ARG M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU M 189 " --> pdb=" O LYS M 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG M 192 " --> pdb=" O GLU M 188 " (cutoff:3.500A) Processing helix chain 'M' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU M 253 " --> pdb=" O ASN M 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE M 254 " --> pdb=" O PRO M 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 249 through 254' Processing helix chain 'N' and resid 12 through 31 removed outlier: 3.865A pdb=" N GLN N 17 " --> pdb=" O GLU N 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU N 18 " --> pdb=" O LYS N 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR N 29 " --> pdb=" O GLU N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE N 36 " --> pdb=" O TYR N 32 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU N 92 " --> pdb=" O GLU N 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU N 93 " --> pdb=" O LEU N 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY N 95 " --> pdb=" O ASN N 91 " (cutoff:3.500A) Processing helix chain 'N' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR N 107 " --> pdb=" O SER N 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL N 118 " --> pdb=" O PHE N 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE N 119 " --> pdb=" O GLU N 115 " (cutoff:3.500A) Processing helix chain 'N' and resid 144 through 163 removed outlier: 3.626A pdb=" N SER N 157 " --> pdb=" O VAL N 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE N 158 " --> pdb=" O ARG N 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP N 162 " --> pdb=" O ILE N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE N 178 " --> pdb=" O THR N 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN N 179 " --> pdb=" O ASP N 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE N 180 " --> pdb=" O ARG N 176 " (cutoff:3.500A) Processing helix chain 'N' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU N 189 " --> pdb=" O LYS N 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG N 192 " --> pdb=" O GLU N 188 " (cutoff:3.500A) Processing helix chain 'N' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU N 253 " --> pdb=" O ASN N 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE N 254 " --> pdb=" O PRO N 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 249 through 254' Processing helix chain 'O' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN O 17 " --> pdb=" O GLU O 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU O 18 " --> pdb=" O LYS O 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR O 29 " --> pdb=" O GLU O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE O 36 " --> pdb=" O TYR O 32 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU O 92 " --> pdb=" O GLU O 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU O 93 " --> pdb=" O LEU O 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG O 94 " --> pdb=" O ASP O 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY O 95 " --> pdb=" O ASN O 91 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR O 107 " --> pdb=" O SER O 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL O 118 " --> pdb=" O PHE O 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE O 119 " --> pdb=" O GLU O 115 " (cutoff:3.500A) Processing helix chain 'O' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER O 157 " --> pdb=" O VAL O 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE O 158 " --> pdb=" O ARG O 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP O 162 " --> pdb=" O ILE O 158 " (cutoff:3.500A) Processing helix chain 'O' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE O 178 " --> pdb=" O THR O 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN O 179 " --> pdb=" O ASP O 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE O 180 " --> pdb=" O ARG O 176 " (cutoff:3.500A) Processing helix chain 'O' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU O 189 " --> pdb=" O LYS O 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG O 192 " --> pdb=" O GLU O 188 " (cutoff:3.500A) Processing helix chain 'O' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU O 253 " --> pdb=" O ASN O 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE O 254 " --> pdb=" O PRO O 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 249 through 254' Processing helix chain 'P' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN P 17 " --> pdb=" O GLU P 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU P 18 " --> pdb=" O LYS P 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR P 29 " --> pdb=" O GLU P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE P 36 " --> pdb=" O TYR P 32 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU P 92 " --> pdb=" O GLU P 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU P 93 " --> pdb=" O LEU P 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG P 94 " --> pdb=" O ASP P 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY P 95 " --> pdb=" O ASN P 91 " (cutoff:3.500A) Processing helix chain 'P' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR P 107 " --> pdb=" O SER P 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL P 118 " --> pdb=" O PHE P 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE P 119 " --> pdb=" O GLU P 115 " (cutoff:3.500A) Processing helix chain 'P' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU P 150 " --> pdb=" O LYS P 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER P 157 " --> pdb=" O VAL P 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE P 158 " --> pdb=" O ARG P 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP P 162 " --> pdb=" O ILE P 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE P 178 " --> pdb=" O THR P 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN P 179 " --> pdb=" O ASP P 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE P 180 " --> pdb=" O ARG P 176 " (cutoff:3.500A) Processing helix chain 'P' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU P 189 " --> pdb=" O LYS P 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG P 192 " --> pdb=" O GLU P 188 " (cutoff:3.500A) Processing helix chain 'P' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU P 253 " --> pdb=" O ASN P 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE P 254 " --> pdb=" O PRO P 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 249 through 254' Processing helix chain 'Q' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN Q 17 " --> pdb=" O GLU Q 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU Q 18 " --> pdb=" O LYS Q 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR Q 29 " --> pdb=" O GLU Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 32 through 37 removed outlier: 4.495A pdb=" N PHE Q 36 " --> pdb=" O TYR Q 32 " (cutoff:3.500A) Processing helix chain 'Q' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU Q 92 " --> pdb=" O GLU Q 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU Q 93 " --> pdb=" O LEU Q 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY Q 95 " --> pdb=" O ASN Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR Q 107 " --> pdb=" O SER Q 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL Q 118 " --> pdb=" O PHE Q 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE Q 119 " --> pdb=" O GLU Q 115 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU Q 150 " --> pdb=" O LYS Q 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER Q 157 " --> pdb=" O VAL Q 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE Q 158 " --> pdb=" O ARG Q 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP Q 162 " --> pdb=" O ILE Q 158 " (cutoff:3.500A) Processing helix chain 'Q' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE Q 178 " --> pdb=" O THR Q 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN Q 179 " --> pdb=" O ASP Q 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE Q 180 " --> pdb=" O ARG Q 176 " (cutoff:3.500A) Processing helix chain 'Q' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU Q 189 " --> pdb=" O LYS Q 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG Q 192 " --> pdb=" O GLU Q 188 " (cutoff:3.500A) Processing helix chain 'Q' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU Q 253 " --> pdb=" O ASN Q 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE Q 254 " --> pdb=" O PRO Q 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 249 through 254' Processing helix chain 'R' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN R 17 " --> pdb=" O GLU R 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU R 18 " --> pdb=" O LYS R 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR R 29 " --> pdb=" O GLU R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE R 36 " --> pdb=" O TYR R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU R 92 " --> pdb=" O GLU R 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY R 95 " --> pdb=" O ASN R 91 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR R 107 " --> pdb=" O SER R 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL R 118 " --> pdb=" O PHE R 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE R 119 " --> pdb=" O GLU R 115 " (cutoff:3.500A) Processing helix chain 'R' and resid 144 through 163 removed outlier: 3.626A pdb=" N SER R 157 " --> pdb=" O VAL R 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE R 158 " --> pdb=" O ARG R 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP R 162 " --> pdb=" O ILE R 158 " (cutoff:3.500A) Processing helix chain 'R' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE R 178 " --> pdb=" O THR R 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN R 179 " --> pdb=" O ASP R 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE R 180 " --> pdb=" O ARG R 176 " (cutoff:3.500A) Processing helix chain 'R' and resid 183 through 192 removed outlier: 3.619A pdb=" N GLU R 189 " --> pdb=" O LYS R 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG R 192 " --> pdb=" O GLU R 188 " (cutoff:3.500A) Processing helix chain 'R' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU R 253 " --> pdb=" O ASN R 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE R 254 " --> pdb=" O PRO R 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 249 through 254' Processing helix chain 'S' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN S 17 " --> pdb=" O GLU S 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU S 18 " --> pdb=" O LYS S 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR S 29 " --> pdb=" O GLU S 25 " (cutoff:3.500A) Processing helix chain 'S' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE S 36 " --> pdb=" O TYR S 32 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU S 92 " --> pdb=" O GLU S 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU S 93 " --> pdb=" O LEU S 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG S 94 " --> pdb=" O ASP S 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY S 95 " --> pdb=" O ASN S 91 " (cutoff:3.500A) Processing helix chain 'S' and resid 101 through 121 removed outlier: 3.667A pdb=" N THR S 107 " --> pdb=" O SER S 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL S 118 " --> pdb=" O PHE S 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE S 119 " --> pdb=" O GLU S 115 " (cutoff:3.500A) Processing helix chain 'S' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU S 150 " --> pdb=" O LYS S 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER S 157 " --> pdb=" O VAL S 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE S 158 " --> pdb=" O ARG S 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP S 162 " --> pdb=" O ILE S 158 " (cutoff:3.500A) Processing helix chain 'S' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE S 178 " --> pdb=" O THR S 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN S 179 " --> pdb=" O ASP S 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE S 180 " --> pdb=" O ARG S 176 " (cutoff:3.500A) Processing helix chain 'S' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU S 189 " --> pdb=" O LYS S 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG S 192 " --> pdb=" O GLU S 188 " (cutoff:3.500A) Processing helix chain 'S' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU S 253 " --> pdb=" O ASN S 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE S 254 " --> pdb=" O PRO S 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 249 through 254' Processing helix chain 'T' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN T 17 " --> pdb=" O GLU T 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU T 18 " --> pdb=" O LYS T 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR T 29 " --> pdb=" O GLU T 25 " (cutoff:3.500A) Processing helix chain 'T' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE T 36 " --> pdb=" O TYR T 32 " (cutoff:3.500A) Processing helix chain 'T' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU T 92 " --> pdb=" O GLU T 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU T 93 " --> pdb=" O LEU T 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY T 95 " --> pdb=" O ASN T 91 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR T 107 " --> pdb=" O SER T 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL T 118 " --> pdb=" O PHE T 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE T 119 " --> pdb=" O GLU T 115 " (cutoff:3.500A) Processing helix chain 'T' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU T 150 " --> pdb=" O LYS T 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER T 157 " --> pdb=" O VAL T 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE T 158 " --> pdb=" O ARG T 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP T 162 " --> pdb=" O ILE T 158 " (cutoff:3.500A) Processing helix chain 'T' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE T 178 " --> pdb=" O THR T 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN T 179 " --> pdb=" O ASP T 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE T 180 " --> pdb=" O ARG T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU T 189 " --> pdb=" O LYS T 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG T 192 " --> pdb=" O GLU T 188 " (cutoff:3.500A) Processing helix chain 'T' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU T 253 " --> pdb=" O ASN T 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE T 254 " --> pdb=" O PRO T 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 249 through 254' Processing helix chain 'U' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN U 17 " --> pdb=" O GLU U 13 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU U 18 " --> pdb=" O LYS U 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR U 29 " --> pdb=" O GLU U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE U 36 " --> pdb=" O TYR U 32 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU U 92 " --> pdb=" O GLU U 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU U 93 " --> pdb=" O LEU U 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG U 94 " --> pdb=" O ASP U 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY U 95 " --> pdb=" O ASN U 91 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR U 107 " --> pdb=" O SER U 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL U 118 " --> pdb=" O PHE U 114 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE U 119 " --> pdb=" O GLU U 115 " (cutoff:3.500A) Processing helix chain 'U' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER U 157 " --> pdb=" O VAL U 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE U 158 " --> pdb=" O ARG U 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP U 162 " --> pdb=" O ILE U 158 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE U 178 " --> pdb=" O THR U 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN U 179 " --> pdb=" O ASP U 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE U 180 " --> pdb=" O ARG U 176 " (cutoff:3.500A) Processing helix chain 'U' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU U 189 " --> pdb=" O LYS U 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG U 192 " --> pdb=" O GLU U 188 " (cutoff:3.500A) Processing helix chain 'U' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU U 253 " --> pdb=" O ASN U 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE U 254 " --> pdb=" O PRO U 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 249 through 254' Processing helix chain 'V' and resid 12 through 31 removed outlier: 3.865A pdb=" N GLN V 17 " --> pdb=" O GLU V 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU V 18 " --> pdb=" O LYS V 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR V 29 " --> pdb=" O GLU V 25 " (cutoff:3.500A) Processing helix chain 'V' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE V 36 " --> pdb=" O TYR V 32 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU V 92 " --> pdb=" O GLU V 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU V 93 " --> pdb=" O LEU V 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG V 94 " --> pdb=" O ASP V 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY V 95 " --> pdb=" O ASN V 91 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL V 118 " --> pdb=" O PHE V 114 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE V 119 " --> pdb=" O GLU V 115 " (cutoff:3.500A) Processing helix chain 'V' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER V 157 " --> pdb=" O VAL V 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE V 158 " --> pdb=" O ARG V 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP V 162 " --> pdb=" O ILE V 158 " (cutoff:3.500A) Processing helix chain 'V' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE V 178 " --> pdb=" O THR V 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN V 179 " --> pdb=" O ASP V 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE V 180 " --> pdb=" O ARG V 176 " (cutoff:3.500A) Processing helix chain 'V' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU V 189 " --> pdb=" O LYS V 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG V 192 " --> pdb=" O GLU V 188 " (cutoff:3.500A) Processing helix chain 'V' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU V 253 " --> pdb=" O ASN V 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE V 254 " --> pdb=" O PRO V 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 249 through 254' Processing helix chain 'W' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN W 17 " --> pdb=" O GLU W 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU W 18 " --> pdb=" O LYS W 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR W 29 " --> pdb=" O GLU W 25 " (cutoff:3.500A) Processing helix chain 'W' and resid 32 through 37 removed outlier: 4.495A pdb=" N PHE W 36 " --> pdb=" O TYR W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU W 92 " --> pdb=" O GLU W 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU W 93 " --> pdb=" O LEU W 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY W 95 " --> pdb=" O ASN W 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR W 107 " --> pdb=" O SER W 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL W 118 " --> pdb=" O PHE W 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE W 119 " --> pdb=" O GLU W 115 " (cutoff:3.500A) Processing helix chain 'W' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU W 150 " --> pdb=" O LYS W 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER W 157 " --> pdb=" O VAL W 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE W 158 " --> pdb=" O ARG W 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP W 162 " --> pdb=" O ILE W 158 " (cutoff:3.500A) Processing helix chain 'W' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE W 178 " --> pdb=" O THR W 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN W 179 " --> pdb=" O ASP W 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE W 180 " --> pdb=" O ARG W 176 " (cutoff:3.500A) Processing helix chain 'W' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU W 189 " --> pdb=" O LYS W 185 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N ARG W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU W 253 " --> pdb=" O ASN W 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE W 254 " --> pdb=" O PRO W 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 249 through 254' Processing helix chain 'X' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN X 17 " --> pdb=" O GLU X 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU X 18 " --> pdb=" O LYS X 14 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR X 29 " --> pdb=" O GLU X 25 " (cutoff:3.500A) Processing helix chain 'X' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE X 36 " --> pdb=" O TYR X 32 " (cutoff:3.500A) Processing helix chain 'X' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU X 92 " --> pdb=" O GLU X 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU X 93 " --> pdb=" O LEU X 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG X 94 " --> pdb=" O ASP X 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY X 95 " --> pdb=" O ASN X 91 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 121 removed outlier: 3.667A pdb=" N THR X 107 " --> pdb=" O SER X 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL X 118 " --> pdb=" O PHE X 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE X 119 " --> pdb=" O GLU X 115 " (cutoff:3.500A) Processing helix chain 'X' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU X 150 " --> pdb=" O LYS X 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER X 157 " --> pdb=" O VAL X 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE X 158 " --> pdb=" O ARG X 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP X 162 " --> pdb=" O ILE X 158 " (cutoff:3.500A) Processing helix chain 'X' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE X 178 " --> pdb=" O THR X 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN X 179 " --> pdb=" O ASP X 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE X 180 " --> pdb=" O ARG X 176 " (cutoff:3.500A) Processing helix chain 'X' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU X 189 " --> pdb=" O LYS X 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG X 192 " --> pdb=" O GLU X 188 " (cutoff:3.500A) Processing helix chain 'X' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU X 253 " --> pdb=" O ASN X 249 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N ILE X 254 " --> pdb=" O PRO X 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 249 through 254' Processing helix chain 'Y' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN Y 17 " --> pdb=" O GLU Y 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU Y 18 " --> pdb=" O LYS Y 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR Y 29 " --> pdb=" O GLU Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE Y 36 " --> pdb=" O TYR Y 32 " (cutoff:3.500A) Processing helix chain 'Y' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU Y 92 " --> pdb=" O GLU Y 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU Y 93 " --> pdb=" O LEU Y 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY Y 95 " --> pdb=" O ASN Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR Y 107 " --> pdb=" O SER Y 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL Y 118 " --> pdb=" O PHE Y 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE Y 119 " --> pdb=" O GLU Y 115 " (cutoff:3.500A) Processing helix chain 'Y' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU Y 150 " --> pdb=" O LYS Y 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER Y 157 " --> pdb=" O VAL Y 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE Y 158 " --> pdb=" O ARG Y 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP Y 162 " --> pdb=" O ILE Y 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE Y 178 " --> pdb=" O THR Y 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) Processing helix chain 'Y' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU Y 189 " --> pdb=" O LYS Y 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG Y 192 " --> pdb=" O GLU Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU Y 253 " --> pdb=" O ASN Y 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE Y 254 " --> pdb=" O PRO Y 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 249 through 254' Processing helix chain 'Z' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN Z 17 " --> pdb=" O GLU Z 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU Z 18 " --> pdb=" O LYS Z 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR Z 29 " --> pdb=" O GLU Z 25 " (cutoff:3.500A) Processing helix chain 'Z' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE Z 36 " --> pdb=" O TYR Z 32 " (cutoff:3.500A) Processing helix chain 'Z' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU Z 92 " --> pdb=" O GLU Z 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU Z 93 " --> pdb=" O LEU Z 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG Z 94 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY Z 95 " --> pdb=" O ASN Z 91 " (cutoff:3.500A) Processing helix chain 'Z' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR Z 107 " --> pdb=" O SER Z 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL Z 118 " --> pdb=" O PHE Z 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE Z 119 " --> pdb=" O GLU Z 115 " (cutoff:3.500A) Processing helix chain 'Z' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU Z 150 " --> pdb=" O LYS Z 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER Z 157 " --> pdb=" O VAL Z 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE Z 158 " --> pdb=" O ARG Z 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP Z 162 " --> pdb=" O ILE Z 158 " (cutoff:3.500A) Processing helix chain 'Z' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE Z 178 " --> pdb=" O THR Z 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN Z 179 " --> pdb=" O ASP Z 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE Z 180 " --> pdb=" O ARG Z 176 " (cutoff:3.500A) Processing helix chain 'Z' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU Z 189 " --> pdb=" O LYS Z 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG Z 192 " --> pdb=" O GLU Z 188 " (cutoff:3.500A) Processing helix chain 'Z' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU Z 253 " --> pdb=" O ASN Z 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE Z 254 " --> pdb=" O PRO Z 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 249 through 254' Processing helix chain '0' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN 0 17 " --> pdb=" O GLU 0 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 0 18 " --> pdb=" O LYS 0 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR 0 29 " --> pdb=" O GLU 0 25 " (cutoff:3.500A) Processing helix chain '0' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 0 36 " --> pdb=" O TYR 0 32 " (cutoff:3.500A) Processing helix chain '0' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU 0 92 " --> pdb=" O GLU 0 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU 0 93 " --> pdb=" O LEU 0 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG 0 94 " --> pdb=" O ASP 0 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY 0 95 " --> pdb=" O ASN 0 91 " (cutoff:3.500A) Processing helix chain '0' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 0 107 " --> pdb=" O SER 0 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL 0 118 " --> pdb=" O PHE 0 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 0 119 " --> pdb=" O GLU 0 115 " (cutoff:3.500A) Processing helix chain '0' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER 0 157 " --> pdb=" O VAL 0 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE 0 158 " --> pdb=" O ARG 0 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP 0 162 " --> pdb=" O ILE 0 158 " (cutoff:3.500A) Processing helix chain '0' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 0 178 " --> pdb=" O THR 0 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN 0 179 " --> pdb=" O ASP 0 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE 0 180 " --> pdb=" O ARG 0 176 " (cutoff:3.500A) Processing helix chain '0' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU 0 189 " --> pdb=" O LYS 0 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 0 192 " --> pdb=" O GLU 0 188 " (cutoff:3.500A) Processing helix chain '0' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 0 253 " --> pdb=" O ASN 0 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE 0 254 " --> pdb=" O PRO 0 250 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 249 through 254' Processing helix chain '1' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN 1 17 " --> pdb=" O GLU 1 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 1 18 " --> pdb=" O LYS 1 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR 1 29 " --> pdb=" O GLU 1 25 " (cutoff:3.500A) Processing helix chain '1' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 1 36 " --> pdb=" O TYR 1 32 " (cutoff:3.500A) Processing helix chain '1' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU 1 92 " --> pdb=" O GLU 1 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU 1 93 " --> pdb=" O LEU 1 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 1 94 " --> pdb=" O ASP 1 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY 1 95 " --> pdb=" O ASN 1 91 " (cutoff:3.500A) Processing helix chain '1' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 1 107 " --> pdb=" O SER 1 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL 1 118 " --> pdb=" O PHE 1 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 1 119 " --> pdb=" O GLU 1 115 " (cutoff:3.500A) Processing helix chain '1' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER 1 157 " --> pdb=" O VAL 1 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE 1 158 " --> pdb=" O ARG 1 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP 1 162 " --> pdb=" O ILE 1 158 " (cutoff:3.500A) Processing helix chain '1' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 1 178 " --> pdb=" O THR 1 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN 1 179 " --> pdb=" O ASP 1 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE 1 180 " --> pdb=" O ARG 1 176 " (cutoff:3.500A) Processing helix chain '1' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU 1 189 " --> pdb=" O LYS 1 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 1 192 " --> pdb=" O GLU 1 188 " (cutoff:3.500A) Processing helix chain '1' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 1 253 " --> pdb=" O ASN 1 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE 1 254 " --> pdb=" O PRO 1 250 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 249 through 254' Processing helix chain '2' and resid 12 through 31 removed outlier: 3.865A pdb=" N GLN 2 17 " --> pdb=" O GLU 2 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 2 18 " --> pdb=" O LYS 2 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR 2 29 " --> pdb=" O GLU 2 25 " (cutoff:3.500A) Processing helix chain '2' and resid 32 through 37 removed outlier: 4.495A pdb=" N PHE 2 36 " --> pdb=" O TYR 2 32 " (cutoff:3.500A) Processing helix chain '2' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU 2 92 " --> pdb=" O GLU 2 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU 2 93 " --> pdb=" O LEU 2 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 2 94 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY 2 95 " --> pdb=" O ASN 2 91 " (cutoff:3.500A) Processing helix chain '2' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 2 107 " --> pdb=" O SER 2 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL 2 118 " --> pdb=" O PHE 2 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 2 119 " --> pdb=" O GLU 2 115 " (cutoff:3.500A) Processing helix chain '2' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU 2 150 " --> pdb=" O LYS 2 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER 2 157 " --> pdb=" O VAL 2 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE 2 158 " --> pdb=" O ARG 2 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP 2 162 " --> pdb=" O ILE 2 158 " (cutoff:3.500A) Processing helix chain '2' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 2 178 " --> pdb=" O THR 2 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN 2 179 " --> pdb=" O ASP 2 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE 2 180 " --> pdb=" O ARG 2 176 " (cutoff:3.500A) Processing helix chain '2' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU 2 189 " --> pdb=" O LYS 2 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 2 192 " --> pdb=" O GLU 2 188 " (cutoff:3.500A) Processing helix chain '2' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU 2 253 " --> pdb=" O ASN 2 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE 2 254 " --> pdb=" O PRO 2 250 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 249 through 254' Processing helix chain '3' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN 3 17 " --> pdb=" O GLU 3 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 3 18 " --> pdb=" O LYS 3 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR 3 29 " --> pdb=" O GLU 3 25 " (cutoff:3.500A) Processing helix chain '3' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 3 36 " --> pdb=" O TYR 3 32 " (cutoff:3.500A) Processing helix chain '3' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU 3 92 " --> pdb=" O GLU 3 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU 3 93 " --> pdb=" O LEU 3 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 3 94 " --> pdb=" O ASP 3 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY 3 95 " --> pdb=" O ASN 3 91 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 3 107 " --> pdb=" O SER 3 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL 3 118 " --> pdb=" O PHE 3 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 3 119 " --> pdb=" O GLU 3 115 " (cutoff:3.500A) Processing helix chain '3' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU 3 150 " --> pdb=" O LYS 3 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER 3 157 " --> pdb=" O VAL 3 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE 3 158 " --> pdb=" O ARG 3 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP 3 162 " --> pdb=" O ILE 3 158 " (cutoff:3.500A) Processing helix chain '3' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE 3 178 " --> pdb=" O THR 3 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN 3 179 " --> pdb=" O ASP 3 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE 3 180 " --> pdb=" O ARG 3 176 " (cutoff:3.500A) Processing helix chain '3' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU 3 189 " --> pdb=" O LYS 3 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG 3 192 " --> pdb=" O GLU 3 188 " (cutoff:3.500A) Processing helix chain '3' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 3 253 " --> pdb=" O ASN 3 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE 3 254 " --> pdb=" O PRO 3 250 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 249 through 254' Processing helix chain '4' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN 4 17 " --> pdb=" O GLU 4 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 4 18 " --> pdb=" O LYS 4 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR 4 29 " --> pdb=" O GLU 4 25 " (cutoff:3.500A) Processing helix chain '4' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 4 36 " --> pdb=" O TYR 4 32 " (cutoff:3.500A) Processing helix chain '4' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU 4 92 " --> pdb=" O GLU 4 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU 4 93 " --> pdb=" O LEU 4 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 4 94 " --> pdb=" O ASP 4 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY 4 95 " --> pdb=" O ASN 4 91 " (cutoff:3.500A) Processing helix chain '4' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 4 107 " --> pdb=" O SER 4 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL 4 118 " --> pdb=" O PHE 4 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 4 119 " --> pdb=" O GLU 4 115 " (cutoff:3.500A) Processing helix chain '4' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU 4 150 " --> pdb=" O LYS 4 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER 4 157 " --> pdb=" O VAL 4 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE 4 158 " --> pdb=" O ARG 4 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP 4 162 " --> pdb=" O ILE 4 158 " (cutoff:3.500A) Processing helix chain '4' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 4 178 " --> pdb=" O THR 4 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN 4 179 " --> pdb=" O ASP 4 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE 4 180 " --> pdb=" O ARG 4 176 " (cutoff:3.500A) Processing helix chain '4' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU 4 189 " --> pdb=" O LYS 4 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 4 192 " --> pdb=" O GLU 4 188 " (cutoff:3.500A) Processing helix chain '4' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU 4 253 " --> pdb=" O ASN 4 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE 4 254 " --> pdb=" O PRO 4 250 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 249 through 254' Processing helix chain '5' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN 5 17 " --> pdb=" O GLU 5 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 5 18 " --> pdb=" O LYS 5 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR 5 29 " --> pdb=" O GLU 5 25 " (cutoff:3.500A) Processing helix chain '5' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 5 36 " --> pdb=" O TYR 5 32 " (cutoff:3.500A) Processing helix chain '5' and resid 85 through 95 removed outlier: 4.087A pdb=" N LEU 5 92 " --> pdb=" O GLU 5 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU 5 93 " --> pdb=" O LEU 5 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 5 94 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY 5 95 " --> pdb=" O ASN 5 91 " (cutoff:3.500A) Processing helix chain '5' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR 5 107 " --> pdb=" O SER 5 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL 5 118 " --> pdb=" O PHE 5 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 5 119 " --> pdb=" O GLU 5 115 " (cutoff:3.500A) Processing helix chain '5' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER 5 157 " --> pdb=" O VAL 5 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE 5 158 " --> pdb=" O ARG 5 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP 5 162 " --> pdb=" O ILE 5 158 " (cutoff:3.500A) Processing helix chain '5' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 5 178 " --> pdb=" O THR 5 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN 5 179 " --> pdb=" O ASP 5 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE 5 180 " --> pdb=" O ARG 5 176 " (cutoff:3.500A) Processing helix chain '5' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU 5 189 " --> pdb=" O LYS 5 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 5 192 " --> pdb=" O GLU 5 188 " (cutoff:3.500A) Processing helix chain '5' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 5 253 " --> pdb=" O ASN 5 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE 5 254 " --> pdb=" O PRO 5 250 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 249 through 254' Processing helix chain '6' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN 6 17 " --> pdb=" O GLU 6 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 6 18 " --> pdb=" O LYS 6 14 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR 6 29 " --> pdb=" O GLU 6 25 " (cutoff:3.500A) Processing helix chain '6' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 6 36 " --> pdb=" O TYR 6 32 " (cutoff:3.500A) Processing helix chain '6' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU 6 92 " --> pdb=" O GLU 6 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU 6 93 " --> pdb=" O LEU 6 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 6 94 " --> pdb=" O ASP 6 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY 6 95 " --> pdb=" O ASN 6 91 " (cutoff:3.500A) Processing helix chain '6' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 6 107 " --> pdb=" O SER 6 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL 6 118 " --> pdb=" O PHE 6 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 6 119 " --> pdb=" O GLU 6 115 " (cutoff:3.500A) Processing helix chain '6' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU 6 150 " --> pdb=" O LYS 6 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER 6 157 " --> pdb=" O VAL 6 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE 6 158 " --> pdb=" O ARG 6 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASP 6 162 " --> pdb=" O ILE 6 158 " (cutoff:3.500A) Processing helix chain '6' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 6 178 " --> pdb=" O THR 6 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN 6 179 " --> pdb=" O ASP 6 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE 6 180 " --> pdb=" O ARG 6 176 " (cutoff:3.500A) Processing helix chain '6' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU 6 189 " --> pdb=" O LYS 6 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 6 192 " --> pdb=" O GLU 6 188 " (cutoff:3.500A) Processing helix chain '6' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 6 253 " --> pdb=" O ASN 6 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE 6 254 " --> pdb=" O PRO 6 250 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 249 through 254' Processing helix chain '7' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN 7 17 " --> pdb=" O GLU 7 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 7 18 " --> pdb=" O LYS 7 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR 7 29 " --> pdb=" O GLU 7 25 " (cutoff:3.500A) Processing helix chain '7' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 7 36 " --> pdb=" O TYR 7 32 " (cutoff:3.500A) Processing helix chain '7' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU 7 92 " --> pdb=" O GLU 7 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU 7 93 " --> pdb=" O LEU 7 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG 7 94 " --> pdb=" O ASP 7 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY 7 95 " --> pdb=" O ASN 7 91 " (cutoff:3.500A) Processing helix chain '7' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 7 107 " --> pdb=" O SER 7 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL 7 118 " --> pdb=" O PHE 7 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 7 119 " --> pdb=" O GLU 7 115 " (cutoff:3.500A) Processing helix chain '7' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU 7 150 " --> pdb=" O LYS 7 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER 7 157 " --> pdb=" O VAL 7 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE 7 158 " --> pdb=" O ARG 7 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP 7 162 " --> pdb=" O ILE 7 158 " (cutoff:3.500A) Processing helix chain '7' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 7 178 " --> pdb=" O THR 7 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN 7 179 " --> pdb=" O ASP 7 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE 7 180 " --> pdb=" O ARG 7 176 " (cutoff:3.500A) Processing helix chain '7' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU 7 189 " --> pdb=" O LYS 7 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 7 192 " --> pdb=" O GLU 7 188 " (cutoff:3.500A) Processing helix chain '7' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 7 253 " --> pdb=" O ASN 7 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE 7 254 " --> pdb=" O PRO 7 250 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 249 through 254' Processing helix chain '8' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN 8 17 " --> pdb=" O GLU 8 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU 8 18 " --> pdb=" O LYS 8 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR 8 29 " --> pdb=" O GLU 8 25 " (cutoff:3.500A) Processing helix chain '8' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE 8 36 " --> pdb=" O TYR 8 32 " (cutoff:3.500A) Processing helix chain '8' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU 8 92 " --> pdb=" O GLU 8 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU 8 93 " --> pdb=" O LEU 8 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 8 94 " --> pdb=" O ASP 8 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY 8 95 " --> pdb=" O ASN 8 91 " (cutoff:3.500A) Processing helix chain '8' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR 8 107 " --> pdb=" O SER 8 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL 8 118 " --> pdb=" O PHE 8 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE 8 119 " --> pdb=" O GLU 8 115 " (cutoff:3.500A) Processing helix chain '8' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER 8 157 " --> pdb=" O VAL 8 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE 8 158 " --> pdb=" O ARG 8 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP 8 162 " --> pdb=" O ILE 8 158 " (cutoff:3.500A) Processing helix chain '8' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE 8 178 " --> pdb=" O THR 8 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN 8 179 " --> pdb=" O ASP 8 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE 8 180 " --> pdb=" O ARG 8 176 " (cutoff:3.500A) Processing helix chain '8' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU 8 189 " --> pdb=" O LYS 8 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG 8 192 " --> pdb=" O GLU 8 188 " (cutoff:3.500A) Processing helix chain '8' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 8 253 " --> pdb=" O ASN 8 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE 8 254 " --> pdb=" O PRO 8 250 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 249 through 254' Processing helix chain '9' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN 9 17 " --> pdb=" O GLU 9 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU 9 18 " --> pdb=" O LYS 9 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR 9 29 " --> pdb=" O GLU 9 25 " (cutoff:3.500A) Processing helix chain '9' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE 9 36 " --> pdb=" O TYR 9 32 " (cutoff:3.500A) Processing helix chain '9' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU 9 92 " --> pdb=" O GLU 9 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU 9 93 " --> pdb=" O LEU 9 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG 9 94 " --> pdb=" O ASP 9 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY 9 95 " --> pdb=" O ASN 9 91 " (cutoff:3.500A) Processing helix chain '9' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR 9 107 " --> pdb=" O SER 9 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL 9 118 " --> pdb=" O PHE 9 114 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE 9 119 " --> pdb=" O GLU 9 115 " (cutoff:3.500A) Processing helix chain '9' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU 9 150 " --> pdb=" O LYS 9 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER 9 157 " --> pdb=" O VAL 9 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE 9 158 " --> pdb=" O ARG 9 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP 9 162 " --> pdb=" O ILE 9 158 " (cutoff:3.500A) Processing helix chain '9' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE 9 178 " --> pdb=" O THR 9 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN 9 179 " --> pdb=" O ASP 9 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE 9 180 " --> pdb=" O ARG 9 176 " (cutoff:3.500A) Processing helix chain '9' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU 9 189 " --> pdb=" O LYS 9 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG 9 192 " --> pdb=" O GLU 9 188 " (cutoff:3.500A) Processing helix chain '9' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU 9 253 " --> pdb=" O ASN 9 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE 9 254 " --> pdb=" O PRO 9 250 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 249 through 254' Processing helix chain 'a' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN a 17 " --> pdb=" O GLU a 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU a 18 " --> pdb=" O LYS a 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR a 29 " --> pdb=" O GLU a 25 " (cutoff:3.500A) Processing helix chain 'a' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE a 36 " --> pdb=" O TYR a 32 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU a 92 " --> pdb=" O GLU a 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU a 93 " --> pdb=" O LEU a 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG a 94 " --> pdb=" O ASP a 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) Processing helix chain 'a' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR a 107 " --> pdb=" O SER a 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL a 118 " --> pdb=" O PHE a 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE a 119 " --> pdb=" O GLU a 115 " (cutoff:3.500A) Processing helix chain 'a' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU a 150 " --> pdb=" O LYS a 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER a 157 " --> pdb=" O VAL a 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE a 158 " --> pdb=" O ARG a 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP a 162 " --> pdb=" O ILE a 158 " (cutoff:3.500A) Processing helix chain 'a' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE a 178 " --> pdb=" O THR a 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN a 179 " --> pdb=" O ASP a 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE a 180 " --> pdb=" O ARG a 176 " (cutoff:3.500A) Processing helix chain 'a' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU a 189 " --> pdb=" O LYS a 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG a 192 " --> pdb=" O GLU a 188 " (cutoff:3.500A) Processing helix chain 'a' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU a 253 " --> pdb=" O ASN a 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE a 254 " --> pdb=" O PRO a 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 249 through 254' Processing helix chain 'b' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN b 17 " --> pdb=" O GLU b 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU b 18 " --> pdb=" O LYS b 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR b 29 " --> pdb=" O GLU b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE b 36 " --> pdb=" O TYR b 32 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU b 92 " --> pdb=" O GLU b 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU b 93 " --> pdb=" O LEU b 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG b 94 " --> pdb=" O ASP b 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY b 95 " --> pdb=" O ASN b 91 " (cutoff:3.500A) Processing helix chain 'b' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR b 107 " --> pdb=" O SER b 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL b 118 " --> pdb=" O PHE b 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE b 119 " --> pdb=" O GLU b 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU b 150 " --> pdb=" O LYS b 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER b 157 " --> pdb=" O VAL b 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE b 158 " --> pdb=" O ARG b 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP b 162 " --> pdb=" O ILE b 158 " (cutoff:3.500A) Processing helix chain 'b' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE b 178 " --> pdb=" O THR b 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN b 179 " --> pdb=" O ASP b 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE b 180 " --> pdb=" O ARG b 176 " (cutoff:3.500A) Processing helix chain 'b' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU b 189 " --> pdb=" O LYS b 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG b 192 " --> pdb=" O GLU b 188 " (cutoff:3.500A) Processing helix chain 'b' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU b 253 " --> pdb=" O ASN b 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE b 254 " --> pdb=" O PRO b 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 249 through 254' Processing helix chain 'c' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN c 17 " --> pdb=" O GLU c 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU c 18 " --> pdb=" O LYS c 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR c 29 " --> pdb=" O GLU c 25 " (cutoff:3.500A) Processing helix chain 'c' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE c 36 " --> pdb=" O TYR c 32 " (cutoff:3.500A) Processing helix chain 'c' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU c 92 " --> pdb=" O GLU c 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU c 93 " --> pdb=" O LEU c 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG c 94 " --> pdb=" O ASP c 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY c 95 " --> pdb=" O ASN c 91 " (cutoff:3.500A) Processing helix chain 'c' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR c 107 " --> pdb=" O SER c 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL c 118 " --> pdb=" O PHE c 114 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE c 119 " --> pdb=" O GLU c 115 " (cutoff:3.500A) Processing helix chain 'c' and resid 144 through 163 removed outlier: 3.626A pdb=" N SER c 157 " --> pdb=" O VAL c 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE c 158 " --> pdb=" O ARG c 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP c 162 " --> pdb=" O ILE c 158 " (cutoff:3.500A) Processing helix chain 'c' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE c 178 " --> pdb=" O THR c 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN c 179 " --> pdb=" O ASP c 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE c 180 " --> pdb=" O ARG c 176 " (cutoff:3.500A) Processing helix chain 'c' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU c 189 " --> pdb=" O LYS c 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG c 192 " --> pdb=" O GLU c 188 " (cutoff:3.500A) Processing helix chain 'c' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU c 253 " --> pdb=" O ASN c 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE c 254 " --> pdb=" O PRO c 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 249 through 254' Processing helix chain 'd' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN d 17 " --> pdb=" O GLU d 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU d 18 " --> pdb=" O LYS d 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR d 29 " --> pdb=" O GLU d 25 " (cutoff:3.500A) Processing helix chain 'd' and resid 32 through 37 removed outlier: 4.495A pdb=" N PHE d 36 " --> pdb=" O TYR d 32 " (cutoff:3.500A) Processing helix chain 'd' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU d 92 " --> pdb=" O GLU d 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU d 93 " --> pdb=" O LEU d 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG d 94 " --> pdb=" O ASP d 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY d 95 " --> pdb=" O ASN d 91 " (cutoff:3.500A) Processing helix chain 'd' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR d 107 " --> pdb=" O SER d 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL d 118 " --> pdb=" O PHE d 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE d 119 " --> pdb=" O GLU d 115 " (cutoff:3.500A) Processing helix chain 'd' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU d 150 " --> pdb=" O LYS d 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER d 157 " --> pdb=" O VAL d 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE d 158 " --> pdb=" O ARG d 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP d 162 " --> pdb=" O ILE d 158 " (cutoff:3.500A) Processing helix chain 'd' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE d 178 " --> pdb=" O THR d 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN d 179 " --> pdb=" O ASP d 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE d 180 " --> pdb=" O ARG d 176 " (cutoff:3.500A) Processing helix chain 'd' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU d 189 " --> pdb=" O LYS d 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG d 192 " --> pdb=" O GLU d 188 " (cutoff:3.500A) Processing helix chain 'd' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU d 253 " --> pdb=" O ASN d 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE d 254 " --> pdb=" O PRO d 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 249 through 254' Processing helix chain 'e' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN e 17 " --> pdb=" O GLU e 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR e 29 " --> pdb=" O GLU e 25 " (cutoff:3.500A) Processing helix chain 'e' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE e 36 " --> pdb=" O TYR e 32 " (cutoff:3.500A) Processing helix chain 'e' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU e 92 " --> pdb=" O GLU e 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU e 93 " --> pdb=" O LEU e 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG e 94 " --> pdb=" O ASP e 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY e 95 " --> pdb=" O ASN e 91 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR e 107 " --> pdb=" O SER e 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL e 118 " --> pdb=" O PHE e 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE e 119 " --> pdb=" O GLU e 115 " (cutoff:3.500A) Processing helix chain 'e' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU e 150 " --> pdb=" O LYS e 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER e 157 " --> pdb=" O VAL e 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE e 158 " --> pdb=" O ARG e 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP e 162 " --> pdb=" O ILE e 158 " (cutoff:3.500A) Processing helix chain 'e' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE e 178 " --> pdb=" O THR e 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN e 179 " --> pdb=" O ASP e 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE e 180 " --> pdb=" O ARG e 176 " (cutoff:3.500A) Processing helix chain 'e' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU e 189 " --> pdb=" O LYS e 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG e 192 " --> pdb=" O GLU e 188 " (cutoff:3.500A) Processing helix chain 'e' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU e 253 " --> pdb=" O ASN e 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE e 254 " --> pdb=" O PRO e 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 249 through 254' Processing helix chain 'f' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN f 17 " --> pdb=" O GLU f 13 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU f 18 " --> pdb=" O LYS f 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR f 29 " --> pdb=" O GLU f 25 " (cutoff:3.500A) Processing helix chain 'f' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE f 36 " --> pdb=" O TYR f 32 " (cutoff:3.500A) Processing helix chain 'f' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU f 92 " --> pdb=" O GLU f 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU f 93 " --> pdb=" O LEU f 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG f 94 " --> pdb=" O ASP f 90 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLY f 95 " --> pdb=" O ASN f 91 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR f 107 " --> pdb=" O SER f 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL f 118 " --> pdb=" O PHE f 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE f 119 " --> pdb=" O GLU f 115 " (cutoff:3.500A) Processing helix chain 'f' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU f 150 " --> pdb=" O LYS f 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER f 157 " --> pdb=" O VAL f 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE f 158 " --> pdb=" O ARG f 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP f 162 " --> pdb=" O ILE f 158 " (cutoff:3.500A) Processing helix chain 'f' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE f 178 " --> pdb=" O THR f 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN f 179 " --> pdb=" O ASP f 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE f 180 " --> pdb=" O ARG f 176 " (cutoff:3.500A) Processing helix chain 'f' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU f 189 " --> pdb=" O LYS f 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG f 192 " --> pdb=" O GLU f 188 " (cutoff:3.500A) Processing helix chain 'f' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU f 253 " --> pdb=" O ASN f 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE f 254 " --> pdb=" O PRO f 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 249 through 254' Processing helix chain 'g' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN g 17 " --> pdb=" O GLU g 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU g 18 " --> pdb=" O LYS g 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR g 29 " --> pdb=" O GLU g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE g 36 " --> pdb=" O TYR g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU g 92 " --> pdb=" O GLU g 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU g 93 " --> pdb=" O LEU g 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG g 94 " --> pdb=" O ASP g 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY g 95 " --> pdb=" O ASN g 91 " (cutoff:3.500A) Processing helix chain 'g' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR g 107 " --> pdb=" O SER g 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL g 118 " --> pdb=" O PHE g 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE g 119 " --> pdb=" O GLU g 115 " (cutoff:3.500A) Processing helix chain 'g' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU g 150 " --> pdb=" O LYS g 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER g 157 " --> pdb=" O VAL g 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE g 158 " --> pdb=" O ARG g 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP g 162 " --> pdb=" O ILE g 158 " (cutoff:3.500A) Processing helix chain 'g' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE g 178 " --> pdb=" O THR g 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN g 179 " --> pdb=" O ASP g 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE g 180 " --> pdb=" O ARG g 176 " (cutoff:3.500A) Processing helix chain 'g' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU g 189 " --> pdb=" O LYS g 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG g 192 " --> pdb=" O GLU g 188 " (cutoff:3.500A) Processing helix chain 'g' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU g 253 " --> pdb=" O ASN g 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE g 254 " --> pdb=" O PRO g 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 249 through 254' Processing helix chain 'h' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN h 17 " --> pdb=" O GLU h 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU h 18 " --> pdb=" O LYS h 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR h 29 " --> pdb=" O GLU h 25 " (cutoff:3.500A) Processing helix chain 'h' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE h 36 " --> pdb=" O TYR h 32 " (cutoff:3.500A) Processing helix chain 'h' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU h 92 " --> pdb=" O GLU h 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU h 93 " --> pdb=" O LEU h 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG h 94 " --> pdb=" O ASP h 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY h 95 " --> pdb=" O ASN h 91 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR h 107 " --> pdb=" O SER h 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL h 118 " --> pdb=" O PHE h 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE h 119 " --> pdb=" O GLU h 115 " (cutoff:3.500A) Processing helix chain 'h' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU h 150 " --> pdb=" O LYS h 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER h 157 " --> pdb=" O VAL h 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE h 158 " --> pdb=" O ARG h 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP h 162 " --> pdb=" O ILE h 158 " (cutoff:3.500A) Processing helix chain 'h' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE h 178 " --> pdb=" O THR h 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN h 179 " --> pdb=" O ASP h 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE h 180 " --> pdb=" O ARG h 176 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU h 189 " --> pdb=" O LYS h 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG h 192 " --> pdb=" O GLU h 188 " (cutoff:3.500A) Processing helix chain 'h' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU h 253 " --> pdb=" O ASN h 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE h 254 " --> pdb=" O PRO h 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 249 through 254' Processing helix chain 'i' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN i 17 " --> pdb=" O GLU i 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU i 18 " --> pdb=" O LYS i 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR i 29 " --> pdb=" O GLU i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE i 36 " --> pdb=" O TYR i 32 " (cutoff:3.500A) Processing helix chain 'i' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU i 92 " --> pdb=" O GLU i 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU i 93 " --> pdb=" O LEU i 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY i 95 " --> pdb=" O ASN i 91 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 121 removed outlier: 3.667A pdb=" N THR i 107 " --> pdb=" O SER i 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL i 118 " --> pdb=" O PHE i 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE i 119 " --> pdb=" O GLU i 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU i 150 " --> pdb=" O LYS i 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER i 157 " --> pdb=" O VAL i 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE i 158 " --> pdb=" O ARG i 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP i 162 " --> pdb=" O ILE i 158 " (cutoff:3.500A) Processing helix chain 'i' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE i 178 " --> pdb=" O THR i 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN i 179 " --> pdb=" O ASP i 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE i 180 " --> pdb=" O ARG i 176 " (cutoff:3.500A) Processing helix chain 'i' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU i 189 " --> pdb=" O LYS i 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG i 192 " --> pdb=" O GLU i 188 " (cutoff:3.500A) Processing helix chain 'i' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU i 253 " --> pdb=" O ASN i 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE i 254 " --> pdb=" O PRO i 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 249 through 254' Processing helix chain 'j' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN j 17 " --> pdb=" O GLU j 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU j 18 " --> pdb=" O LYS j 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR j 29 " --> pdb=" O GLU j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE j 36 " --> pdb=" O TYR j 32 " (cutoff:3.500A) Processing helix chain 'j' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU j 92 " --> pdb=" O GLU j 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU j 93 " --> pdb=" O LEU j 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG j 94 " --> pdb=" O ASP j 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY j 95 " --> pdb=" O ASN j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR j 107 " --> pdb=" O SER j 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL j 118 " --> pdb=" O PHE j 114 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE j 119 " --> pdb=" O GLU j 115 " (cutoff:3.500A) Processing helix chain 'j' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU j 150 " --> pdb=" O LYS j 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER j 157 " --> pdb=" O VAL j 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE j 158 " --> pdb=" O ARG j 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP j 162 " --> pdb=" O ILE j 158 " (cutoff:3.500A) Processing helix chain 'j' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE j 178 " --> pdb=" O THR j 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN j 179 " --> pdb=" O ASP j 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE j 180 " --> pdb=" O ARG j 176 " (cutoff:3.500A) Processing helix chain 'j' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU j 189 " --> pdb=" O LYS j 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG j 192 " --> pdb=" O GLU j 188 " (cutoff:3.500A) Processing helix chain 'j' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU j 253 " --> pdb=" O ASN j 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE j 254 " --> pdb=" O PRO j 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 249 through 254' Processing helix chain 'k' and resid 12 through 31 removed outlier: 3.867A pdb=" N GLN k 17 " --> pdb=" O GLU k 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU k 18 " --> pdb=" O LYS k 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE k 36 " --> pdb=" O TYR k 32 " (cutoff:3.500A) Processing helix chain 'k' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU k 92 " --> pdb=" O GLU k 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU k 93 " --> pdb=" O LEU k 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY k 95 " --> pdb=" O ASN k 91 " (cutoff:3.500A) Processing helix chain 'k' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR k 107 " --> pdb=" O SER k 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL k 118 " --> pdb=" O PHE k 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE k 119 " --> pdb=" O GLU k 115 " (cutoff:3.500A) Processing helix chain 'k' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU k 150 " --> pdb=" O LYS k 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER k 157 " --> pdb=" O VAL k 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE k 158 " --> pdb=" O ARG k 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP k 162 " --> pdb=" O ILE k 158 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE k 178 " --> pdb=" O THR k 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN k 179 " --> pdb=" O ASP k 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE k 180 " --> pdb=" O ARG k 176 " (cutoff:3.500A) Processing helix chain 'k' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU k 189 " --> pdb=" O LYS k 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG k 192 " --> pdb=" O GLU k 188 " (cutoff:3.500A) Processing helix chain 'k' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU k 253 " --> pdb=" O ASN k 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE k 254 " --> pdb=" O PRO k 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 249 through 254' Processing helix chain 'l' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN l 17 " --> pdb=" O GLU l 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU l 18 " --> pdb=" O LYS l 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR l 29 " --> pdb=" O GLU l 25 " (cutoff:3.500A) Processing helix chain 'l' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE l 36 " --> pdb=" O TYR l 32 " (cutoff:3.500A) Processing helix chain 'l' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU l 92 " --> pdb=" O GLU l 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU l 93 " --> pdb=" O LEU l 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG l 94 " --> pdb=" O ASP l 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY l 95 " --> pdb=" O ASN l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR l 107 " --> pdb=" O SER l 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL l 118 " --> pdb=" O PHE l 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE l 119 " --> pdb=" O GLU l 115 " (cutoff:3.500A) Processing helix chain 'l' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU l 150 " --> pdb=" O LYS l 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER l 157 " --> pdb=" O VAL l 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE l 158 " --> pdb=" O ARG l 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP l 162 " --> pdb=" O ILE l 158 " (cutoff:3.500A) Processing helix chain 'l' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE l 178 " --> pdb=" O THR l 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN l 179 " --> pdb=" O ASP l 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE l 180 " --> pdb=" O ARG l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU l 189 " --> pdb=" O LYS l 185 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N ARG l 192 " --> pdb=" O GLU l 188 " (cutoff:3.500A) Processing helix chain 'l' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU l 253 " --> pdb=" O ASN l 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE l 254 " --> pdb=" O PRO l 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 249 through 254' Processing helix chain 'm' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN m 17 " --> pdb=" O GLU m 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU m 18 " --> pdb=" O LYS m 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR m 29 " --> pdb=" O GLU m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE m 36 " --> pdb=" O TYR m 32 " (cutoff:3.500A) Processing helix chain 'm' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU m 92 " --> pdb=" O GLU m 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU m 93 " --> pdb=" O LEU m 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG m 94 " --> pdb=" O ASP m 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY m 95 " --> pdb=" O ASN m 91 " (cutoff:3.500A) Processing helix chain 'm' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR m 107 " --> pdb=" O SER m 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL m 118 " --> pdb=" O PHE m 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE m 119 " --> pdb=" O GLU m 115 " (cutoff:3.500A) Processing helix chain 'm' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU m 150 " --> pdb=" O LYS m 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER m 157 " --> pdb=" O VAL m 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE m 158 " --> pdb=" O ARG m 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP m 162 " --> pdb=" O ILE m 158 " (cutoff:3.500A) Processing helix chain 'm' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN m 179 " --> pdb=" O ASP m 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE m 180 " --> pdb=" O ARG m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU m 189 " --> pdb=" O LYS m 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG m 192 " --> pdb=" O GLU m 188 " (cutoff:3.500A) Processing helix chain 'm' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU m 253 " --> pdb=" O ASN m 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE m 254 " --> pdb=" O PRO m 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 249 through 254' Processing helix chain 'n' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN n 17 " --> pdb=" O GLU n 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU n 18 " --> pdb=" O LYS n 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR n 29 " --> pdb=" O GLU n 25 " (cutoff:3.500A) Processing helix chain 'n' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE n 36 " --> pdb=" O TYR n 32 " (cutoff:3.500A) Processing helix chain 'n' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU n 92 " --> pdb=" O GLU n 88 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N GLU n 93 " --> pdb=" O LEU n 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG n 94 " --> pdb=" O ASP n 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY n 95 " --> pdb=" O ASN n 91 " (cutoff:3.500A) Processing helix chain 'n' and resid 101 through 121 removed outlier: 3.667A pdb=" N THR n 107 " --> pdb=" O SER n 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL n 118 " --> pdb=" O PHE n 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE n 119 " --> pdb=" O GLU n 115 " (cutoff:3.500A) Processing helix chain 'n' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU n 150 " --> pdb=" O LYS n 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER n 157 " --> pdb=" O VAL n 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE n 158 " --> pdb=" O ARG n 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP n 162 " --> pdb=" O ILE n 158 " (cutoff:3.500A) Processing helix chain 'n' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE n 178 " --> pdb=" O THR n 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN n 179 " --> pdb=" O ASP n 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE n 180 " --> pdb=" O ARG n 176 " (cutoff:3.500A) Processing helix chain 'n' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU n 189 " --> pdb=" O LYS n 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG n 192 " --> pdb=" O GLU n 188 " (cutoff:3.500A) Processing helix chain 'n' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU n 253 " --> pdb=" O ASN n 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE n 254 " --> pdb=" O PRO n 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 249 through 254' Processing helix chain 'o' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN o 17 " --> pdb=" O GLU o 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU o 18 " --> pdb=" O LYS o 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR o 29 " --> pdb=" O GLU o 25 " (cutoff:3.500A) Processing helix chain 'o' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE o 36 " --> pdb=" O TYR o 32 " (cutoff:3.500A) Processing helix chain 'o' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU o 92 " --> pdb=" O GLU o 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU o 93 " --> pdb=" O LEU o 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG o 94 " --> pdb=" O ASP o 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY o 95 " --> pdb=" O ASN o 91 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR o 107 " --> pdb=" O SER o 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL o 118 " --> pdb=" O PHE o 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE o 119 " --> pdb=" O GLU o 115 " (cutoff:3.500A) Processing helix chain 'o' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU o 150 " --> pdb=" O LYS o 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER o 157 " --> pdb=" O VAL o 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE o 158 " --> pdb=" O ARG o 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP o 162 " --> pdb=" O ILE o 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE o 178 " --> pdb=" O THR o 174 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN o 179 " --> pdb=" O ASP o 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE o 180 " --> pdb=" O ARG o 176 " (cutoff:3.500A) Processing helix chain 'o' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU o 189 " --> pdb=" O LYS o 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG o 192 " --> pdb=" O GLU o 188 " (cutoff:3.500A) Processing helix chain 'o' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU o 253 " --> pdb=" O ASN o 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE o 254 " --> pdb=" O PRO o 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 249 through 254' Processing helix chain 'p' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN p 17 " --> pdb=" O GLU p 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU p 18 " --> pdb=" O LYS p 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR p 29 " --> pdb=" O GLU p 25 " (cutoff:3.500A) Processing helix chain 'p' and resid 32 through 37 removed outlier: 4.495A pdb=" N PHE p 36 " --> pdb=" O TYR p 32 " (cutoff:3.500A) Processing helix chain 'p' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU p 92 " --> pdb=" O GLU p 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU p 93 " --> pdb=" O LEU p 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG p 94 " --> pdb=" O ASP p 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY p 95 " --> pdb=" O ASN p 91 " (cutoff:3.500A) Processing helix chain 'p' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR p 107 " --> pdb=" O SER p 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL p 118 " --> pdb=" O PHE p 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE p 119 " --> pdb=" O GLU p 115 " (cutoff:3.500A) Processing helix chain 'p' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU p 150 " --> pdb=" O LYS p 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER p 157 " --> pdb=" O VAL p 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE p 158 " --> pdb=" O ARG p 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP p 162 " --> pdb=" O ILE p 158 " (cutoff:3.500A) Processing helix chain 'p' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE p 178 " --> pdb=" O THR p 174 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASN p 179 " --> pdb=" O ASP p 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE p 180 " --> pdb=" O ARG p 176 " (cutoff:3.500A) Processing helix chain 'p' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU p 189 " --> pdb=" O LYS p 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG p 192 " --> pdb=" O GLU p 188 " (cutoff:3.500A) Processing helix chain 'p' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU p 253 " --> pdb=" O ASN p 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE p 254 " --> pdb=" O PRO p 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 249 through 254' Processing helix chain 'q' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN q 17 " --> pdb=" O GLU q 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU q 18 " --> pdb=" O LYS q 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR q 29 " --> pdb=" O GLU q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE q 36 " --> pdb=" O TYR q 32 " (cutoff:3.500A) Processing helix chain 'q' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU q 92 " --> pdb=" O GLU q 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU q 93 " --> pdb=" O LEU q 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY q 95 " --> pdb=" O ASN q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR q 107 " --> pdb=" O SER q 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL q 118 " --> pdb=" O PHE q 114 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE q 119 " --> pdb=" O GLU q 115 " (cutoff:3.500A) Processing helix chain 'q' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU q 150 " --> pdb=" O LYS q 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER q 157 " --> pdb=" O VAL q 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE q 158 " --> pdb=" O ARG q 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP q 162 " --> pdb=" O ILE q 158 " (cutoff:3.500A) Processing helix chain 'q' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE q 178 " --> pdb=" O THR q 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN q 179 " --> pdb=" O ASP q 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE q 180 " --> pdb=" O ARG q 176 " (cutoff:3.500A) Processing helix chain 'q' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU q 189 " --> pdb=" O LYS q 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG q 192 " --> pdb=" O GLU q 188 " (cutoff:3.500A) Processing helix chain 'q' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU q 253 " --> pdb=" O ASN q 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE q 254 " --> pdb=" O PRO q 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 249 through 254' Processing helix chain 'r' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN r 17 " --> pdb=" O GLU r 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU r 18 " --> pdb=" O LYS r 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR r 29 " --> pdb=" O GLU r 25 " (cutoff:3.500A) Processing helix chain 'r' and resid 32 through 37 removed outlier: 4.497A pdb=" N PHE r 36 " --> pdb=" O TYR r 32 " (cutoff:3.500A) Processing helix chain 'r' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU r 92 " --> pdb=" O GLU r 88 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLU r 93 " --> pdb=" O LEU r 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG r 94 " --> pdb=" O ASP r 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY r 95 " --> pdb=" O ASN r 91 " (cutoff:3.500A) Processing helix chain 'r' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR r 107 " --> pdb=" O SER r 103 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL r 118 " --> pdb=" O PHE r 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE r 119 " --> pdb=" O GLU r 115 " (cutoff:3.500A) Processing helix chain 'r' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU r 150 " --> pdb=" O LYS r 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER r 157 " --> pdb=" O VAL r 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE r 158 " --> pdb=" O ARG r 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP r 162 " --> pdb=" O ILE r 158 " (cutoff:3.500A) Processing helix chain 'r' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE r 178 " --> pdb=" O THR r 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN r 179 " --> pdb=" O ASP r 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE r 180 " --> pdb=" O ARG r 176 " (cutoff:3.500A) Processing helix chain 'r' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU r 189 " --> pdb=" O LYS r 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG r 192 " --> pdb=" O GLU r 188 " (cutoff:3.500A) Processing helix chain 'r' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU r 253 " --> pdb=" O ASN r 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE r 254 " --> pdb=" O PRO r 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 249 through 254' Processing helix chain 's' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN s 17 " --> pdb=" O GLU s 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU s 18 " --> pdb=" O LYS s 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR s 29 " --> pdb=" O GLU s 25 " (cutoff:3.500A) Processing helix chain 's' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE s 36 " --> pdb=" O TYR s 32 " (cutoff:3.500A) Processing helix chain 's' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU s 92 " --> pdb=" O GLU s 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU s 93 " --> pdb=" O LEU s 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG s 94 " --> pdb=" O ASP s 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY s 95 " --> pdb=" O ASN s 91 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR s 107 " --> pdb=" O SER s 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL s 118 " --> pdb=" O PHE s 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE s 119 " --> pdb=" O GLU s 115 " (cutoff:3.500A) Processing helix chain 's' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU s 150 " --> pdb=" O LYS s 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER s 157 " --> pdb=" O VAL s 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE s 158 " --> pdb=" O ARG s 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASP s 162 " --> pdb=" O ILE s 158 " (cutoff:3.500A) Processing helix chain 's' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE s 178 " --> pdb=" O THR s 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN s 179 " --> pdb=" O ASP s 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE s 180 " --> pdb=" O ARG s 176 " (cutoff:3.500A) Processing helix chain 's' and resid 183 through 192 removed outlier: 3.621A pdb=" N GLU s 189 " --> pdb=" O LYS s 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG s 192 " --> pdb=" O GLU s 188 " (cutoff:3.500A) Processing helix chain 's' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU s 253 " --> pdb=" O ASN s 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE s 254 " --> pdb=" O PRO s 250 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 249 through 254' Processing helix chain 't' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN t 17 " --> pdb=" O GLU t 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU t 18 " --> pdb=" O LYS t 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR t 29 " --> pdb=" O GLU t 25 " (cutoff:3.500A) Processing helix chain 't' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE t 36 " --> pdb=" O TYR t 32 " (cutoff:3.500A) Processing helix chain 't' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU t 92 " --> pdb=" O GLU t 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU t 93 " --> pdb=" O LEU t 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG t 94 " --> pdb=" O ASP t 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY t 95 " --> pdb=" O ASN t 91 " (cutoff:3.500A) Processing helix chain 't' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR t 107 " --> pdb=" O SER t 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL t 118 " --> pdb=" O PHE t 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE t 119 " --> pdb=" O GLU t 115 " (cutoff:3.500A) Processing helix chain 't' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU t 150 " --> pdb=" O LYS t 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER t 157 " --> pdb=" O VAL t 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE t 158 " --> pdb=" O ARG t 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP t 162 " --> pdb=" O ILE t 158 " (cutoff:3.500A) Processing helix chain 't' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE t 178 " --> pdb=" O THR t 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN t 179 " --> pdb=" O ASP t 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE t 180 " --> pdb=" O ARG t 176 " (cutoff:3.500A) Processing helix chain 't' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU t 189 " --> pdb=" O LYS t 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG t 192 " --> pdb=" O GLU t 188 " (cutoff:3.500A) Processing helix chain 't' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU t 253 " --> pdb=" O ASN t 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE t 254 " --> pdb=" O PRO t 250 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 249 through 254' Processing helix chain 'u' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN u 17 " --> pdb=" O GLU u 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU u 18 " --> pdb=" O LYS u 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR u 29 " --> pdb=" O GLU u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE u 36 " --> pdb=" O TYR u 32 " (cutoff:3.500A) Processing helix chain 'u' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU u 92 " --> pdb=" O GLU u 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU u 93 " --> pdb=" O LEU u 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG u 94 " --> pdb=" O ASP u 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY u 95 " --> pdb=" O ASN u 91 " (cutoff:3.500A) Processing helix chain 'u' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR u 107 " --> pdb=" O SER u 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL u 118 " --> pdb=" O PHE u 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE u 119 " --> pdb=" O GLU u 115 " (cutoff:3.500A) Processing helix chain 'u' and resid 144 through 163 removed outlier: 3.625A pdb=" N SER u 157 " --> pdb=" O VAL u 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE u 158 " --> pdb=" O ARG u 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP u 162 " --> pdb=" O ILE u 158 " (cutoff:3.500A) Processing helix chain 'u' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE u 178 " --> pdb=" O THR u 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN u 179 " --> pdb=" O ASP u 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE u 180 " --> pdb=" O ARG u 176 " (cutoff:3.500A) Processing helix chain 'u' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU u 189 " --> pdb=" O LYS u 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG u 192 " --> pdb=" O GLU u 188 " (cutoff:3.500A) Processing helix chain 'u' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU u 253 " --> pdb=" O ASN u 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE u 254 " --> pdb=" O PRO u 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 249 through 254' Processing helix chain 'v' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN v 17 " --> pdb=" O GLU v 13 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU v 18 " --> pdb=" O LYS v 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR v 29 " --> pdb=" O GLU v 25 " (cutoff:3.500A) Processing helix chain 'v' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE v 36 " --> pdb=" O TYR v 32 " (cutoff:3.500A) Processing helix chain 'v' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU v 92 " --> pdb=" O GLU v 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU v 93 " --> pdb=" O LEU v 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG v 94 " --> pdb=" O ASP v 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY v 95 " --> pdb=" O ASN v 91 " (cutoff:3.500A) Processing helix chain 'v' and resid 101 through 121 removed outlier: 3.666A pdb=" N THR v 107 " --> pdb=" O SER v 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL v 118 " --> pdb=" O PHE v 114 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE v 119 " --> pdb=" O GLU v 115 " (cutoff:3.500A) Processing helix chain 'v' and resid 144 through 163 removed outlier: 3.500A pdb=" N GLU v 150 " --> pdb=" O LYS v 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER v 157 " --> pdb=" O VAL v 153 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE v 158 " --> pdb=" O ARG v 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASP v 162 " --> pdb=" O ILE v 158 " (cutoff:3.500A) Processing helix chain 'v' and resid 173 through 181 removed outlier: 3.768A pdb=" N ILE v 178 " --> pdb=" O THR v 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN v 179 " --> pdb=" O ASP v 175 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE v 180 " --> pdb=" O ARG v 176 " (cutoff:3.500A) Processing helix chain 'v' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU v 189 " --> pdb=" O LYS v 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG v 192 " --> pdb=" O GLU v 188 " (cutoff:3.500A) Processing helix chain 'v' and resid 249 through 254 removed outlier: 5.041A pdb=" N LEU v 253 " --> pdb=" O ASN v 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE v 254 " --> pdb=" O PRO v 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 249 through 254' Processing helix chain 'w' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN w 17 " --> pdb=" O GLU w 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU w 18 " --> pdb=" O LYS w 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR w 29 " --> pdb=" O GLU w 25 " (cutoff:3.500A) Processing helix chain 'w' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE w 36 " --> pdb=" O TYR w 32 " (cutoff:3.500A) Processing helix chain 'w' and resid 85 through 95 removed outlier: 4.086A pdb=" N LEU w 92 " --> pdb=" O GLU w 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU w 93 " --> pdb=" O LEU w 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG w 94 " --> pdb=" O ASP w 90 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY w 95 " --> pdb=" O ASN w 91 " (cutoff:3.500A) Processing helix chain 'w' and resid 101 through 121 removed outlier: 3.665A pdb=" N THR w 107 " --> pdb=" O SER w 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL w 118 " --> pdb=" O PHE w 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE w 119 " --> pdb=" O GLU w 115 " (cutoff:3.500A) Processing helix chain 'w' and resid 144 through 163 removed outlier: 3.501A pdb=" N GLU w 150 " --> pdb=" O LYS w 146 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER w 157 " --> pdb=" O VAL w 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE w 158 " --> pdb=" O ARG w 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP w 162 " --> pdb=" O ILE w 158 " (cutoff:3.500A) Processing helix chain 'w' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE w 178 " --> pdb=" O THR w 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN w 179 " --> pdb=" O ASP w 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE w 180 " --> pdb=" O ARG w 176 " (cutoff:3.500A) Processing helix chain 'w' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU w 189 " --> pdb=" O LYS w 185 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG w 192 " --> pdb=" O GLU w 188 " (cutoff:3.500A) Processing helix chain 'w' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU w 253 " --> pdb=" O ASN w 249 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ILE w 254 " --> pdb=" O PRO w 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 249 through 254' Processing helix chain 'x' and resid 12 through 31 removed outlier: 3.866A pdb=" N GLN x 17 " --> pdb=" O GLU x 13 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU x 18 " --> pdb=" O LYS x 14 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR x 29 " --> pdb=" O GLU x 25 " (cutoff:3.500A) Processing helix chain 'x' and resid 32 through 37 removed outlier: 4.496A pdb=" N PHE x 36 " --> pdb=" O TYR x 32 " (cutoff:3.500A) Processing helix chain 'x' and resid 85 through 95 removed outlier: 4.085A pdb=" N LEU x 92 " --> pdb=" O GLU x 88 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU x 93 " --> pdb=" O LEU x 89 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG x 94 " --> pdb=" O ASP x 90 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY x 95 " --> pdb=" O ASN x 91 " (cutoff:3.500A) Processing helix chain 'x' and resid 101 through 121 removed outlier: 3.667A pdb=" N THR x 107 " --> pdb=" O SER x 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL x 118 " --> pdb=" O PHE x 114 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE x 119 " --> pdb=" O GLU x 115 " (cutoff:3.500A) Processing helix chain 'x' and resid 144 through 163 removed outlier: 3.626A pdb=" N SER x 157 " --> pdb=" O VAL x 153 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE x 158 " --> pdb=" O ARG x 154 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP x 162 " --> pdb=" O ILE x 158 " (cutoff:3.500A) Processing helix chain 'x' and resid 173 through 181 removed outlier: 3.767A pdb=" N ILE x 178 " --> pdb=" O THR x 174 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN x 179 " --> pdb=" O ASP x 175 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE x 180 " --> pdb=" O ARG x 176 " (cutoff:3.500A) Processing helix chain 'x' and resid 183 through 192 removed outlier: 3.620A pdb=" N GLU x 189 " --> pdb=" O LYS x 185 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG x 192 " --> pdb=" O GLU x 188 " (cutoff:3.500A) Processing helix chain 'x' and resid 249 through 254 removed outlier: 5.042A pdb=" N LEU x 253 " --> pdb=" O ASN x 249 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE x 254 " --> pdb=" O PRO x 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 249 through 254' Processing sheet with id= 1, first strand: chain 'A' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA A 48 " --> pdb=" O LEU A 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS A 71 " --> pdb=" O LEU A 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU A 54 " --> pdb=" O LYS A 71 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS A 141 " --> pdb=" O LYS A 257 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS A 195 " --> pdb=" O TYR A 168 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP A 214 " --> pdb=" O VAL A 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR A 242 " --> pdb=" O GLY A 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA A 234 " --> pdb=" O GLU A 231 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 75 through 84 Processing sheet with id= 6, first strand: chain 'B' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA B 48 " --> pdb=" O LEU B 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS B 71 " --> pdb=" O LEU B 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU B 54 " --> pdb=" O LYS B 71 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS B 141 " --> pdb=" O LYS B 257 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS B 195 " --> pdb=" O TYR B 168 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP B 214 " --> pdb=" O VAL B 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR B 242 " --> pdb=" O GLY B 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA B 234 " --> pdb=" O GLU B 231 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 75 through 84 Processing sheet with id= 11, first strand: chain 'C' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA C 48 " --> pdb=" O LEU C 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS C 71 " --> pdb=" O LEU C 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU C 54 " --> pdb=" O LYS C 71 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS C 141 " --> pdb=" O LYS C 257 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'C' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS C 195 " --> pdb=" O TYR C 168 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'C' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP C 214 " --> pdb=" O VAL C 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR C 242 " --> pdb=" O GLY C 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA C 234 " --> pdb=" O GLU C 231 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'C' and resid 75 through 84 Processing sheet with id= 16, first strand: chain 'D' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA D 48 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS D 71 " --> pdb=" O LEU D 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU D 54 " --> pdb=" O LYS D 71 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'D' and resid 138 through 141 removed outlier: 5.868A pdb=" N CYS D 141 " --> pdb=" O LYS D 257 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'D' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS D 195 " --> pdb=" O TYR D 168 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'D' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP D 214 " --> pdb=" O VAL D 248 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N THR D 242 " --> pdb=" O GLY D 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA D 234 " --> pdb=" O GLU D 231 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'D' and resid 75 through 84 Processing sheet with id= 21, first strand: chain 'E' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA E 48 " --> pdb=" O LEU E 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS E 71 " --> pdb=" O LEU E 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU E 54 " --> pdb=" O LYS E 71 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'E' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS E 141 " --> pdb=" O LYS E 257 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'E' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS E 195 " --> pdb=" O TYR E 168 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP E 214 " --> pdb=" O VAL E 248 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N THR E 242 " --> pdb=" O GLY E 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA E 234 " --> pdb=" O GLU E 231 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 75 through 84 Processing sheet with id= 26, first strand: chain 'F' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA F 48 " --> pdb=" O LEU F 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS F 71 " --> pdb=" O LEU F 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU F 54 " --> pdb=" O LYS F 71 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS F 141 " --> pdb=" O LYS F 257 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'F' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS F 195 " --> pdb=" O TYR F 168 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'F' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP F 214 " --> pdb=" O VAL F 248 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N THR F 242 " --> pdb=" O GLY F 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA F 234 " --> pdb=" O GLU F 231 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'F' and resid 75 through 84 Processing sheet with id= 31, first strand: chain 'G' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA G 48 " --> pdb=" O LEU G 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS G 71 " --> pdb=" O LEU G 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU G 54 " --> pdb=" O LYS G 71 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS G 141 " --> pdb=" O LYS G 257 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'G' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS G 195 " --> pdb=" O TYR G 168 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'G' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP G 214 " --> pdb=" O VAL G 248 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N THR G 242 " --> pdb=" O GLY G 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA G 234 " --> pdb=" O GLU G 231 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'G' and resid 75 through 84 Processing sheet with id= 36, first strand: chain 'H' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA H 48 " --> pdb=" O LEU H 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS H 71 " --> pdb=" O LEU H 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU H 54 " --> pdb=" O LYS H 71 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'H' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS H 141 " --> pdb=" O LYS H 257 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'H' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS H 195 " --> pdb=" O TYR H 168 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'H' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP H 214 " --> pdb=" O VAL H 248 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N THR H 242 " --> pdb=" O GLY H 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA H 234 " --> pdb=" O GLU H 231 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'H' and resid 75 through 84 Processing sheet with id= 41, first strand: chain 'I' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA I 48 " --> pdb=" O LEU I 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS I 71 " --> pdb=" O LEU I 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU I 54 " --> pdb=" O LYS I 71 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'I' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS I 141 " --> pdb=" O LYS I 257 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'I' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS I 195 " --> pdb=" O TYR I 168 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'I' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP I 214 " --> pdb=" O VAL I 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR I 242 " --> pdb=" O GLY I 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA I 234 " --> pdb=" O GLU I 231 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'I' and resid 75 through 84 Processing sheet with id= 46, first strand: chain 'J' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA J 48 " --> pdb=" O LEU J 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS J 71 " --> pdb=" O LEU J 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU J 54 " --> pdb=" O LYS J 71 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'J' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS J 141 " --> pdb=" O LYS J 257 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'J' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS J 195 " --> pdb=" O TYR J 168 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'J' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP J 214 " --> pdb=" O VAL J 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR J 242 " --> pdb=" O GLY J 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA J 234 " --> pdb=" O GLU J 231 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'J' and resid 75 through 84 Processing sheet with id= 51, first strand: chain 'K' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA K 48 " --> pdb=" O LEU K 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS K 71 " --> pdb=" O LEU K 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU K 54 " --> pdb=" O LYS K 71 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'K' and resid 138 through 141 removed outlier: 5.868A pdb=" N CYS K 141 " --> pdb=" O LYS K 257 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'K' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS K 195 " --> pdb=" O TYR K 168 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'K' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP K 214 " --> pdb=" O VAL K 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR K 242 " --> pdb=" O GLY K 220 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ALA K 234 " --> pdb=" O GLU K 231 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 75 through 84 Processing sheet with id= 56, first strand: chain 'L' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA L 48 " --> pdb=" O LEU L 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS L 71 " --> pdb=" O LEU L 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU L 54 " --> pdb=" O LYS L 71 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'L' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS L 141 " --> pdb=" O LYS L 257 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'L' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS L 195 " --> pdb=" O TYR L 168 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'L' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP L 214 " --> pdb=" O VAL L 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR L 242 " --> pdb=" O GLY L 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA L 234 " --> pdb=" O GLU L 231 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'L' and resid 75 through 84 Processing sheet with id= 61, first strand: chain 'M' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA M 48 " --> pdb=" O LEU M 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS M 71 " --> pdb=" O LEU M 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU M 54 " --> pdb=" O LYS M 71 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'M' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS M 141 " --> pdb=" O LYS M 257 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'M' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS M 195 " --> pdb=" O TYR M 168 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'M' and resid 214 through 220 removed outlier: 7.403A pdb=" N ASP M 214 " --> pdb=" O VAL M 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR M 242 " --> pdb=" O GLY M 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA M 234 " --> pdb=" O GLU M 231 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'M' and resid 75 through 84 Processing sheet with id= 66, first strand: chain 'N' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA N 48 " --> pdb=" O LEU N 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS N 71 " --> pdb=" O LEU N 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU N 54 " --> pdb=" O LYS N 71 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'N' and resid 138 through 141 removed outlier: 5.868A pdb=" N CYS N 141 " --> pdb=" O LYS N 257 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'N' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS N 195 " --> pdb=" O TYR N 168 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'N' and resid 214 through 220 removed outlier: 7.405A pdb=" N ASP N 214 " --> pdb=" O VAL N 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR N 242 " --> pdb=" O GLY N 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA N 234 " --> pdb=" O GLU N 231 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'N' and resid 75 through 84 Processing sheet with id= 71, first strand: chain 'O' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA O 48 " --> pdb=" O LEU O 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS O 71 " --> pdb=" O LEU O 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU O 54 " --> pdb=" O LYS O 71 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'O' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS O 141 " --> pdb=" O LYS O 257 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'O' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS O 195 " --> pdb=" O TYR O 168 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'O' and resid 214 through 220 removed outlier: 7.405A pdb=" N ASP O 214 " --> pdb=" O VAL O 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR O 242 " --> pdb=" O GLY O 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA O 234 " --> pdb=" O GLU O 231 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'O' and resid 75 through 84 Processing sheet with id= 76, first strand: chain 'P' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA P 48 " --> pdb=" O LEU P 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS P 71 " --> pdb=" O LEU P 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU P 54 " --> pdb=" O LYS P 71 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'P' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS P 141 " --> pdb=" O LYS P 257 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'P' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS P 195 " --> pdb=" O TYR P 168 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'P' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP P 214 " --> pdb=" O VAL P 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR P 242 " --> pdb=" O GLY P 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA P 234 " --> pdb=" O GLU P 231 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'P' and resid 75 through 84 Processing sheet with id= 81, first strand: chain 'Q' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA Q 48 " --> pdb=" O LEU Q 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS Q 71 " --> pdb=" O LEU Q 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU Q 54 " --> pdb=" O LYS Q 71 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'Q' and resid 138 through 141 removed outlier: 5.868A pdb=" N CYS Q 141 " --> pdb=" O LYS Q 257 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'Q' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS Q 195 " --> pdb=" O TYR Q 168 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'Q' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP Q 214 " --> pdb=" O VAL Q 248 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N THR Q 242 " --> pdb=" O GLY Q 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA Q 234 " --> pdb=" O GLU Q 231 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'Q' and resid 75 through 84 Processing sheet with id= 86, first strand: chain 'R' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA R 48 " --> pdb=" O LEU R 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS R 71 " --> pdb=" O LEU R 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU R 54 " --> pdb=" O LYS R 71 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'R' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS R 141 " --> pdb=" O LYS R 257 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'R' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS R 195 " --> pdb=" O TYR R 168 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'R' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP R 214 " --> pdb=" O VAL R 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR R 242 " --> pdb=" O GLY R 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA R 234 " --> pdb=" O GLU R 231 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'R' and resid 75 through 84 Processing sheet with id= 91, first strand: chain 'S' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA S 48 " --> pdb=" O LEU S 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS S 71 " --> pdb=" O LEU S 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU S 54 " --> pdb=" O LYS S 71 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'S' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS S 141 " --> pdb=" O LYS S 257 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'S' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS S 195 " --> pdb=" O TYR S 168 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'S' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP S 214 " --> pdb=" O VAL S 248 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N THR S 242 " --> pdb=" O GLY S 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA S 234 " --> pdb=" O GLU S 231 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'S' and resid 75 through 84 Processing sheet with id= 96, first strand: chain 'T' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA T 48 " --> pdb=" O LEU T 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS T 71 " --> pdb=" O LEU T 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU T 54 " --> pdb=" O LYS T 71 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'T' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS T 141 " --> pdb=" O LYS T 257 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'T' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS T 195 " --> pdb=" O TYR T 168 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'T' and resid 214 through 220 removed outlier: 7.405A pdb=" N ASP T 214 " --> pdb=" O VAL T 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR T 242 " --> pdb=" O GLY T 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA T 234 " --> pdb=" O GLU T 231 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'T' and resid 75 through 84 Processing sheet with id=101, first strand: chain 'U' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA U 48 " --> pdb=" O LEU U 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS U 71 " --> pdb=" O LEU U 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU U 54 " --> pdb=" O LYS U 71 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'U' and resid 138 through 141 removed outlier: 5.868A pdb=" N CYS U 141 " --> pdb=" O LYS U 257 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'U' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS U 195 " --> pdb=" O TYR U 168 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'U' and resid 214 through 220 removed outlier: 7.403A pdb=" N ASP U 214 " --> pdb=" O VAL U 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR U 242 " --> pdb=" O GLY U 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA U 234 " --> pdb=" O GLU U 231 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'U' and resid 75 through 84 Processing sheet with id=106, first strand: chain 'V' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA V 48 " --> pdb=" O LEU V 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS V 71 " --> pdb=" O LEU V 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU V 54 " --> pdb=" O LYS V 71 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'V' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS V 141 " --> pdb=" O LYS V 257 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'V' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS V 195 " --> pdb=" O TYR V 168 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'V' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP V 214 " --> pdb=" O VAL V 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR V 242 " --> pdb=" O GLY V 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA V 234 " --> pdb=" O GLU V 231 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'V' and resid 75 through 84 Processing sheet with id=111, first strand: chain 'W' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA W 48 " --> pdb=" O LEU W 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS W 71 " --> pdb=" O LEU W 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU W 54 " --> pdb=" O LYS W 71 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'W' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS W 141 " --> pdb=" O LYS W 257 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'W' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS W 195 " --> pdb=" O TYR W 168 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'W' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP W 214 " --> pdb=" O VAL W 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR W 242 " --> pdb=" O GLY W 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA W 234 " --> pdb=" O GLU W 231 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'W' and resid 75 through 84 Processing sheet with id=116, first strand: chain 'X' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA X 48 " --> pdb=" O LEU X 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS X 71 " --> pdb=" O LEU X 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU X 54 " --> pdb=" O LYS X 71 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'X' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS X 141 " --> pdb=" O LYS X 257 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'X' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS X 195 " --> pdb=" O TYR X 168 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'X' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP X 214 " --> pdb=" O VAL X 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR X 242 " --> pdb=" O GLY X 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA X 234 " --> pdb=" O GLU X 231 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'X' and resid 75 through 84 Processing sheet with id=121, first strand: chain 'Y' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA Y 48 " --> pdb=" O LEU Y 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS Y 71 " --> pdb=" O LEU Y 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU Y 54 " --> pdb=" O LYS Y 71 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'Y' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS Y 141 " --> pdb=" O LYS Y 257 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'Y' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS Y 195 " --> pdb=" O TYR Y 168 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'Y' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP Y 214 " --> pdb=" O VAL Y 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR Y 242 " --> pdb=" O GLY Y 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA Y 234 " --> pdb=" O GLU Y 231 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'Y' and resid 75 through 84 Processing sheet with id=126, first strand: chain 'Z' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA Z 48 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS Z 71 " --> pdb=" O LEU Z 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU Z 54 " --> pdb=" O LYS Z 71 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'Z' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS Z 141 " --> pdb=" O LYS Z 257 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'Z' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS Z 195 " --> pdb=" O TYR Z 168 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'Z' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP Z 214 " --> pdb=" O VAL Z 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR Z 242 " --> pdb=" O GLY Z 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA Z 234 " --> pdb=" O GLU Z 231 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'Z' and resid 75 through 84 Processing sheet with id=131, first strand: chain '0' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA 0 48 " --> pdb=" O LEU 0 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS 0 71 " --> pdb=" O LEU 0 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU 0 54 " --> pdb=" O LYS 0 71 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '0' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS 0 141 " --> pdb=" O LYS 0 257 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '0' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS 0 195 " --> pdb=" O TYR 0 168 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '0' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 0 214 " --> pdb=" O VAL 0 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 0 242 " --> pdb=" O GLY 0 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA 0 234 " --> pdb=" O GLU 0 231 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '0' and resid 75 through 84 Processing sheet with id=136, first strand: chain '1' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA 1 48 " --> pdb=" O LEU 1 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS 1 71 " --> pdb=" O LEU 1 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU 1 54 " --> pdb=" O LYS 1 71 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '1' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS 1 141 " --> pdb=" O LYS 1 257 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '1' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS 1 195 " --> pdb=" O TYR 1 168 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '1' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 1 214 " --> pdb=" O VAL 1 248 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N THR 1 242 " --> pdb=" O GLY 1 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA 1 234 " --> pdb=" O GLU 1 231 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '1' and resid 75 through 84 Processing sheet with id=141, first strand: chain '2' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA 2 48 " --> pdb=" O LEU 2 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS 2 71 " --> pdb=" O LEU 2 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU 2 54 " --> pdb=" O LYS 2 71 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '2' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS 2 141 " --> pdb=" O LYS 2 257 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '2' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS 2 195 " --> pdb=" O TYR 2 168 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '2' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 2 214 " --> pdb=" O VAL 2 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 2 242 " --> pdb=" O GLY 2 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA 2 234 " --> pdb=" O GLU 2 231 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain '2' and resid 75 through 84 Processing sheet with id=146, first strand: chain '3' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA 3 48 " --> pdb=" O LEU 3 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS 3 71 " --> pdb=" O LEU 3 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU 3 54 " --> pdb=" O LYS 3 71 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain '3' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS 3 141 " --> pdb=" O LYS 3 257 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain '3' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS 3 195 " --> pdb=" O TYR 3 168 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain '3' and resid 214 through 220 removed outlier: 7.403A pdb=" N ASP 3 214 " --> pdb=" O VAL 3 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 3 242 " --> pdb=" O GLY 3 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA 3 234 " --> pdb=" O GLU 3 231 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain '3' and resid 75 through 84 Processing sheet with id=151, first strand: chain '4' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA 4 48 " --> pdb=" O LEU 4 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS 4 71 " --> pdb=" O LEU 4 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU 4 54 " --> pdb=" O LYS 4 71 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain '4' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS 4 141 " --> pdb=" O LYS 4 257 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain '4' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS 4 195 " --> pdb=" O TYR 4 168 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain '4' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 4 214 " --> pdb=" O VAL 4 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 4 242 " --> pdb=" O GLY 4 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA 4 234 " --> pdb=" O GLU 4 231 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain '4' and resid 75 through 84 Processing sheet with id=156, first strand: chain '5' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA 5 48 " --> pdb=" O LEU 5 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS 5 71 " --> pdb=" O LEU 5 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU 5 54 " --> pdb=" O LYS 5 71 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain '5' and resid 138 through 141 removed outlier: 5.868A pdb=" N CYS 5 141 " --> pdb=" O LYS 5 257 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain '5' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS 5 195 " --> pdb=" O TYR 5 168 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain '5' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 5 214 " --> pdb=" O VAL 5 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 5 242 " --> pdb=" O GLY 5 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA 5 234 " --> pdb=" O GLU 5 231 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain '5' and resid 75 through 84 Processing sheet with id=161, first strand: chain '6' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA 6 48 " --> pdb=" O LEU 6 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS 6 71 " --> pdb=" O LEU 6 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU 6 54 " --> pdb=" O LYS 6 71 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain '6' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS 6 141 " --> pdb=" O LYS 6 257 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain '6' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS 6 195 " --> pdb=" O TYR 6 168 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain '6' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 6 214 " --> pdb=" O VAL 6 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 6 242 " --> pdb=" O GLY 6 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA 6 234 " --> pdb=" O GLU 6 231 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain '6' and resid 75 through 84 Processing sheet with id=166, first strand: chain '7' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA 7 48 " --> pdb=" O LEU 7 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS 7 71 " --> pdb=" O LEU 7 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU 7 54 " --> pdb=" O LYS 7 71 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain '7' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS 7 141 " --> pdb=" O LYS 7 257 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain '7' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS 7 195 " --> pdb=" O TYR 7 168 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain '7' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 7 214 " --> pdb=" O VAL 7 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 7 242 " --> pdb=" O GLY 7 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA 7 234 " --> pdb=" O GLU 7 231 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain '7' and resid 75 through 84 Processing sheet with id=171, first strand: chain '8' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA 8 48 " --> pdb=" O LEU 8 75 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N LYS 8 71 " --> pdb=" O LEU 8 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU 8 54 " --> pdb=" O LYS 8 71 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain '8' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS 8 141 " --> pdb=" O LYS 8 257 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain '8' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS 8 195 " --> pdb=" O TYR 8 168 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain '8' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP 8 214 " --> pdb=" O VAL 8 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 8 242 " --> pdb=" O GLY 8 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA 8 234 " --> pdb=" O GLU 8 231 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain '8' and resid 75 through 84 Processing sheet with id=176, first strand: chain '9' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA 9 48 " --> pdb=" O LEU 9 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS 9 71 " --> pdb=" O LEU 9 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU 9 54 " --> pdb=" O LYS 9 71 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain '9' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS 9 141 " --> pdb=" O LYS 9 257 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain '9' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS 9 195 " --> pdb=" O TYR 9 168 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain '9' and resid 214 through 220 removed outlier: 7.405A pdb=" N ASP 9 214 " --> pdb=" O VAL 9 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR 9 242 " --> pdb=" O GLY 9 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA 9 234 " --> pdb=" O GLU 9 231 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain '9' and resid 75 through 84 Processing sheet with id=181, first strand: chain 'a' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA a 48 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS a 71 " --> pdb=" O LEU a 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU a 54 " --> pdb=" O LYS a 71 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'a' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS a 141 " --> pdb=" O LYS a 257 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'a' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS a 195 " --> pdb=" O TYR a 168 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'a' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP a 214 " --> pdb=" O VAL a 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR a 242 " --> pdb=" O GLY a 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA a 234 " --> pdb=" O GLU a 231 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'a' and resid 75 through 84 Processing sheet with id=186, first strand: chain 'b' and resid 48 through 52 removed outlier: 7.224A pdb=" N ALA b 48 " --> pdb=" O LEU b 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS b 71 " --> pdb=" O LEU b 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU b 54 " --> pdb=" O LYS b 71 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'b' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS b 141 " --> pdb=" O LYS b 257 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'b' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS b 195 " --> pdb=" O TYR b 168 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'b' and resid 214 through 220 removed outlier: 7.405A pdb=" N ASP b 214 " --> pdb=" O VAL b 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR b 242 " --> pdb=" O GLY b 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA b 234 " --> pdb=" O GLU b 231 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'b' and resid 75 through 84 Processing sheet with id=191, first strand: chain 'c' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA c 48 " --> pdb=" O LEU c 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS c 71 " --> pdb=" O LEU c 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU c 54 " --> pdb=" O LYS c 71 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'c' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS c 141 " --> pdb=" O LYS c 257 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'c' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS c 195 " --> pdb=" O TYR c 168 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'c' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP c 214 " --> pdb=" O VAL c 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR c 242 " --> pdb=" O GLY c 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA c 234 " --> pdb=" O GLU c 231 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'c' and resid 75 through 84 Processing sheet with id=196, first strand: chain 'd' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA d 48 " --> pdb=" O LEU d 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS d 71 " --> pdb=" O LEU d 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU d 54 " --> pdb=" O LYS d 71 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'd' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS d 141 " --> pdb=" O LYS d 257 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'd' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS d 195 " --> pdb=" O TYR d 168 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'd' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP d 214 " --> pdb=" O VAL d 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR d 242 " --> pdb=" O GLY d 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA d 234 " --> pdb=" O GLU d 231 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'd' and resid 75 through 84 Processing sheet with id=201, first strand: chain 'e' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA e 48 " --> pdb=" O LEU e 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS e 71 " --> pdb=" O LEU e 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU e 54 " --> pdb=" O LYS e 71 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'e' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS e 141 " --> pdb=" O LYS e 257 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'e' and resid 194 through 198 removed outlier: 3.508A pdb=" N LYS e 195 " --> pdb=" O TYR e 168 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'e' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP e 214 " --> pdb=" O VAL e 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR e 242 " --> pdb=" O GLY e 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA e 234 " --> pdb=" O GLU e 231 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'e' and resid 75 through 84 Processing sheet with id=206, first strand: chain 'f' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA f 48 " --> pdb=" O LEU f 75 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N LYS f 71 " --> pdb=" O LEU f 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU f 54 " --> pdb=" O LYS f 71 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'f' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS f 141 " --> pdb=" O LYS f 257 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'f' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS f 195 " --> pdb=" O TYR f 168 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'f' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP f 214 " --> pdb=" O VAL f 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR f 242 " --> pdb=" O GLY f 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA f 234 " --> pdb=" O GLU f 231 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'f' and resid 75 through 84 Processing sheet with id=211, first strand: chain 'g' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA g 48 " --> pdb=" O LEU g 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS g 71 " --> pdb=" O LEU g 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU g 54 " --> pdb=" O LYS g 71 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'g' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS g 141 " --> pdb=" O LYS g 257 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'g' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS g 195 " --> pdb=" O TYR g 168 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'g' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP g 214 " --> pdb=" O VAL g 248 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N THR g 242 " --> pdb=" O GLY g 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA g 234 " --> pdb=" O GLU g 231 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'g' and resid 75 through 84 Processing sheet with id=216, first strand: chain 'h' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA h 48 " --> pdb=" O LEU h 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS h 71 " --> pdb=" O LEU h 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU h 54 " --> pdb=" O LYS h 71 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'h' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS h 141 " --> pdb=" O LYS h 257 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'h' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS h 195 " --> pdb=" O TYR h 168 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 'h' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP h 214 " --> pdb=" O VAL h 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR h 242 " --> pdb=" O GLY h 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA h 234 " --> pdb=" O GLU h 231 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'h' and resid 75 through 84 Processing sheet with id=221, first strand: chain 'i' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA i 48 " --> pdb=" O LEU i 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS i 71 " --> pdb=" O LEU i 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU i 54 " --> pdb=" O LYS i 71 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'i' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS i 141 " --> pdb=" O LYS i 257 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 'i' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS i 195 " --> pdb=" O TYR i 168 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 'i' and resid 214 through 220 removed outlier: 7.403A pdb=" N ASP i 214 " --> pdb=" O VAL i 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR i 242 " --> pdb=" O GLY i 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA i 234 " --> pdb=" O GLU i 231 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'i' and resid 75 through 84 Processing sheet with id=226, first strand: chain 'j' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA j 48 " --> pdb=" O LEU j 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS j 71 " --> pdb=" O LEU j 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU j 54 " --> pdb=" O LYS j 71 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'j' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS j 141 " --> pdb=" O LYS j 257 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'j' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS j 195 " --> pdb=" O TYR j 168 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'j' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP j 214 " --> pdb=" O VAL j 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR j 242 " --> pdb=" O GLY j 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA j 234 " --> pdb=" O GLU j 231 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'j' and resid 75 through 84 Processing sheet with id=231, first strand: chain 'k' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA k 48 " --> pdb=" O LEU k 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS k 71 " --> pdb=" O LEU k 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU k 54 " --> pdb=" O LYS k 71 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'k' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS k 141 " --> pdb=" O LYS k 257 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'k' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS k 195 " --> pdb=" O TYR k 168 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'k' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP k 214 " --> pdb=" O VAL k 248 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N THR k 242 " --> pdb=" O GLY k 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA k 234 " --> pdb=" O GLU k 231 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'k' and resid 75 through 84 Processing sheet with id=236, first strand: chain 'l' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA l 48 " --> pdb=" O LEU l 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS l 71 " --> pdb=" O LEU l 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU l 54 " --> pdb=" O LYS l 71 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'l' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS l 141 " --> pdb=" O LYS l 257 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'l' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS l 195 " --> pdb=" O TYR l 168 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'l' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP l 214 " --> pdb=" O VAL l 248 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N THR l 242 " --> pdb=" O GLY l 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA l 234 " --> pdb=" O GLU l 231 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'l' and resid 75 through 84 Processing sheet with id=241, first strand: chain 'm' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA m 48 " --> pdb=" O LEU m 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS m 71 " --> pdb=" O LEU m 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU m 54 " --> pdb=" O LYS m 71 " (cutoff:3.500A) Processing sheet with id=242, first strand: chain 'm' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS m 141 " --> pdb=" O LYS m 257 " (cutoff:3.500A) Processing sheet with id=243, first strand: chain 'm' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS m 195 " --> pdb=" O TYR m 168 " (cutoff:3.500A) Processing sheet with id=244, first strand: chain 'm' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP m 214 " --> pdb=" O VAL m 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR m 242 " --> pdb=" O GLY m 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA m 234 " --> pdb=" O GLU m 231 " (cutoff:3.500A) Processing sheet with id=245, first strand: chain 'm' and resid 75 through 84 Processing sheet with id=246, first strand: chain 'n' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA n 48 " --> pdb=" O LEU n 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS n 71 " --> pdb=" O LEU n 52 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU n 54 " --> pdb=" O LYS n 71 " (cutoff:3.500A) Processing sheet with id=247, first strand: chain 'n' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS n 141 " --> pdb=" O LYS n 257 " (cutoff:3.500A) Processing sheet with id=248, first strand: chain 'n' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS n 195 " --> pdb=" O TYR n 168 " (cutoff:3.500A) Processing sheet with id=249, first strand: chain 'n' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP n 214 " --> pdb=" O VAL n 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR n 242 " --> pdb=" O GLY n 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA n 234 " --> pdb=" O GLU n 231 " (cutoff:3.500A) Processing sheet with id=250, first strand: chain 'n' and resid 75 through 84 Processing sheet with id=251, first strand: chain 'o' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA o 48 " --> pdb=" O LEU o 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS o 71 " --> pdb=" O LEU o 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU o 54 " --> pdb=" O LYS o 71 " (cutoff:3.500A) Processing sheet with id=252, first strand: chain 'o' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS o 141 " --> pdb=" O LYS o 257 " (cutoff:3.500A) Processing sheet with id=253, first strand: chain 'o' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS o 195 " --> pdb=" O TYR o 168 " (cutoff:3.500A) Processing sheet with id=254, first strand: chain 'o' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP o 214 " --> pdb=" O VAL o 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR o 242 " --> pdb=" O GLY o 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA o 234 " --> pdb=" O GLU o 231 " (cutoff:3.500A) Processing sheet with id=255, first strand: chain 'o' and resid 75 through 84 Processing sheet with id=256, first strand: chain 'p' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA p 48 " --> pdb=" O LEU p 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS p 71 " --> pdb=" O LEU p 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU p 54 " --> pdb=" O LYS p 71 " (cutoff:3.500A) Processing sheet with id=257, first strand: chain 'p' and resid 138 through 141 removed outlier: 5.868A pdb=" N CYS p 141 " --> pdb=" O LYS p 257 " (cutoff:3.500A) Processing sheet with id=258, first strand: chain 'p' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS p 195 " --> pdb=" O TYR p 168 " (cutoff:3.500A) Processing sheet with id=259, first strand: chain 'p' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP p 214 " --> pdb=" O VAL p 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR p 242 " --> pdb=" O GLY p 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA p 234 " --> pdb=" O GLU p 231 " (cutoff:3.500A) Processing sheet with id=260, first strand: chain 'p' and resid 75 through 84 Processing sheet with id=261, first strand: chain 'q' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA q 48 " --> pdb=" O LEU q 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS q 71 " --> pdb=" O LEU q 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU q 54 " --> pdb=" O LYS q 71 " (cutoff:3.500A) Processing sheet with id=262, first strand: chain 'q' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS q 141 " --> pdb=" O LYS q 257 " (cutoff:3.500A) Processing sheet with id=263, first strand: chain 'q' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS q 195 " --> pdb=" O TYR q 168 " (cutoff:3.500A) Processing sheet with id=264, first strand: chain 'q' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP q 214 " --> pdb=" O VAL q 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR q 242 " --> pdb=" O GLY q 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA q 234 " --> pdb=" O GLU q 231 " (cutoff:3.500A) Processing sheet with id=265, first strand: chain 'q' and resid 75 through 84 Processing sheet with id=266, first strand: chain 'r' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA r 48 " --> pdb=" O LEU r 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS r 71 " --> pdb=" O LEU r 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU r 54 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id=267, first strand: chain 'r' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS r 141 " --> pdb=" O LYS r 257 " (cutoff:3.500A) Processing sheet with id=268, first strand: chain 'r' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS r 195 " --> pdb=" O TYR r 168 " (cutoff:3.500A) Processing sheet with id=269, first strand: chain 'r' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP r 214 " --> pdb=" O VAL r 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR r 242 " --> pdb=" O GLY r 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA r 234 " --> pdb=" O GLU r 231 " (cutoff:3.500A) Processing sheet with id=270, first strand: chain 'r' and resid 75 through 84 Processing sheet with id=271, first strand: chain 's' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA s 48 " --> pdb=" O LEU s 75 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LYS s 71 " --> pdb=" O LEU s 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU s 54 " --> pdb=" O LYS s 71 " (cutoff:3.500A) Processing sheet with id=272, first strand: chain 's' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS s 141 " --> pdb=" O LYS s 257 " (cutoff:3.500A) Processing sheet with id=273, first strand: chain 's' and resid 194 through 198 removed outlier: 3.507A pdb=" N LYS s 195 " --> pdb=" O TYR s 168 " (cutoff:3.500A) Processing sheet with id=274, first strand: chain 's' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP s 214 " --> pdb=" O VAL s 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR s 242 " --> pdb=" O GLY s 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA s 234 " --> pdb=" O GLU s 231 " (cutoff:3.500A) Processing sheet with id=275, first strand: chain 's' and resid 75 through 84 Processing sheet with id=276, first strand: chain 't' and resid 48 through 52 removed outlier: 7.225A pdb=" N ALA t 48 " --> pdb=" O LEU t 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS t 71 " --> pdb=" O LEU t 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU t 54 " --> pdb=" O LYS t 71 " (cutoff:3.500A) Processing sheet with id=277, first strand: chain 't' and resid 138 through 141 removed outlier: 5.866A pdb=" N CYS t 141 " --> pdb=" O LYS t 257 " (cutoff:3.500A) Processing sheet with id=278, first strand: chain 't' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS t 195 " --> pdb=" O TYR t 168 " (cutoff:3.500A) Processing sheet with id=279, first strand: chain 't' and resid 214 through 220 removed outlier: 7.403A pdb=" N ASP t 214 " --> pdb=" O VAL t 248 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N THR t 242 " --> pdb=" O GLY t 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA t 234 " --> pdb=" O GLU t 231 " (cutoff:3.500A) Processing sheet with id=280, first strand: chain 't' and resid 75 through 84 Processing sheet with id=281, first strand: chain 'u' and resid 48 through 52 removed outlier: 7.224A pdb=" N ALA u 48 " --> pdb=" O LEU u 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS u 71 " --> pdb=" O LEU u 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU u 54 " --> pdb=" O LYS u 71 " (cutoff:3.500A) Processing sheet with id=282, first strand: chain 'u' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS u 141 " --> pdb=" O LYS u 257 " (cutoff:3.500A) Processing sheet with id=283, first strand: chain 'u' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS u 195 " --> pdb=" O TYR u 168 " (cutoff:3.500A) Processing sheet with id=284, first strand: chain 'u' and resid 214 through 220 removed outlier: 7.403A pdb=" N ASP u 214 " --> pdb=" O VAL u 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR u 242 " --> pdb=" O GLY u 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA u 234 " --> pdb=" O GLU u 231 " (cutoff:3.500A) Processing sheet with id=285, first strand: chain 'u' and resid 75 through 84 Processing sheet with id=286, first strand: chain 'v' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA v 48 " --> pdb=" O LEU v 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS v 71 " --> pdb=" O LEU v 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU v 54 " --> pdb=" O LYS v 71 " (cutoff:3.500A) Processing sheet with id=287, first strand: chain 'v' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS v 141 " --> pdb=" O LYS v 257 " (cutoff:3.500A) Processing sheet with id=288, first strand: chain 'v' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS v 195 " --> pdb=" O TYR v 168 " (cutoff:3.500A) Processing sheet with id=289, first strand: chain 'v' and resid 214 through 220 removed outlier: 7.404A pdb=" N ASP v 214 " --> pdb=" O VAL v 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR v 242 " --> pdb=" O GLY v 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA v 234 " --> pdb=" O GLU v 231 " (cutoff:3.500A) Processing sheet with id=290, first strand: chain 'v' and resid 75 through 84 Processing sheet with id=291, first strand: chain 'w' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA w 48 " --> pdb=" O LEU w 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS w 71 " --> pdb=" O LEU w 52 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N GLU w 54 " --> pdb=" O LYS w 71 " (cutoff:3.500A) Processing sheet with id=292, first strand: chain 'w' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS w 141 " --> pdb=" O LYS w 257 " (cutoff:3.500A) Processing sheet with id=293, first strand: chain 'w' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS w 195 " --> pdb=" O TYR w 168 " (cutoff:3.500A) Processing sheet with id=294, first strand: chain 'w' and resid 214 through 220 removed outlier: 7.405A pdb=" N ASP w 214 " --> pdb=" O VAL w 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR w 242 " --> pdb=" O GLY w 220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA w 234 " --> pdb=" O GLU w 231 " (cutoff:3.500A) Processing sheet with id=295, first strand: chain 'w' and resid 75 through 84 Processing sheet with id=296, first strand: chain 'x' and resid 48 through 52 removed outlier: 7.226A pdb=" N ALA x 48 " --> pdb=" O LEU x 75 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LYS x 71 " --> pdb=" O LEU x 52 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU x 54 " --> pdb=" O LYS x 71 " (cutoff:3.500A) Processing sheet with id=297, first strand: chain 'x' and resid 138 through 141 removed outlier: 5.867A pdb=" N CYS x 141 " --> pdb=" O LYS x 257 " (cutoff:3.500A) Processing sheet with id=298, first strand: chain 'x' and resid 194 through 198 removed outlier: 3.506A pdb=" N LYS x 195 " --> pdb=" O TYR x 168 " (cutoff:3.500A) Processing sheet with id=299, first strand: chain 'x' and resid 214 through 220 removed outlier: 7.405A pdb=" N ASP x 214 " --> pdb=" O VAL x 248 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N THR x 242 " --> pdb=" O GLY x 220 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA x 234 " --> pdb=" O GLU x 231 " (cutoff:3.500A) Processing sheet with id=300, first strand: chain 'x' and resid 75 through 84 5113 hydrogen bonds defined for protein. 15159 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: 62.59 Time building geometry restraints manager: 37.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 41400 1.34 - 1.45: 20439 1.45 - 1.57: 66438 1.57 - 1.69: 543 1.69 - 1.80: 240 Bond restraints: 129060 Sorted by residual: bond pdb=" C7 FMN W 301 " pdb=" C7M FMN W 301 " ideal model delta sigma weight residual 1.500 1.664 -0.164 2.00e-02 2.50e+03 6.68e+01 bond pdb=" C7 FMN s 301 " pdb=" C7M FMN s 301 " ideal model delta sigma weight residual 1.500 1.663 -0.163 2.00e-02 2.50e+03 6.62e+01 bond pdb=" C7 FMN u 301 " pdb=" C7M FMN u 301 " ideal model delta sigma weight residual 1.500 1.663 -0.163 2.00e-02 2.50e+03 6.61e+01 bond pdb=" C7 FMN Y 301 " pdb=" C7M FMN Y 301 " ideal model delta sigma weight residual 1.500 1.662 -0.162 2.00e-02 2.50e+03 6.59e+01 bond pdb=" C7 FMN r 302 " pdb=" C7M FMN r 302 " ideal model delta sigma weight residual 1.500 1.662 -0.162 2.00e-02 2.50e+03 6.52e+01 ... (remaining 129055 not shown) Histogram of bond angle deviations from ideal: 101.90 - 108.34: 5026 108.34 - 114.78: 74023 114.78 - 121.21: 62078 121.21 - 127.65: 32378 127.65 - 134.08: 975 Bond angle restraints: 174480 Sorted by residual: angle pdb=" CA GLU j 203 " pdb=" CB GLU j 203 " pdb=" CG GLU j 203 " ideal model delta sigma weight residual 114.10 120.96 -6.86 2.00e+00 2.50e-01 1.18e+01 angle pdb=" CA GLU 6 203 " pdb=" CB GLU 6 203 " pdb=" CG GLU 6 203 " ideal model delta sigma weight residual 114.10 120.96 -6.86 2.00e+00 2.50e-01 1.18e+01 angle pdb=" CA GLU X 203 " pdb=" CB GLU X 203 " pdb=" CG GLU X 203 " ideal model delta sigma weight residual 114.10 120.94 -6.84 2.00e+00 2.50e-01 1.17e+01 angle pdb=" CA GLU a 203 " pdb=" CB GLU a 203 " pdb=" CG GLU a 203 " ideal model delta sigma weight residual 114.10 120.94 -6.84 2.00e+00 2.50e-01 1.17e+01 angle pdb=" CA GLU J 203 " pdb=" CB GLU J 203 " pdb=" CG GLU J 203 " ideal model delta sigma weight residual 114.10 120.94 -6.84 2.00e+00 2.50e-01 1.17e+01 ... (remaining 174475 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 75106 35.96 - 71.91: 1751 71.91 - 107.87: 94 107.87 - 143.83: 28 143.83 - 179.79: 61 Dihedral angle restraints: 77040 sinusoidal: 32940 harmonic: 44100 Sorted by residual: dihedral pdb=" C10 FMN p 301 " pdb=" C1' FMN p 301 " pdb=" N10 FMN p 301 " pdb=" C2' FMN p 301 " ideal model delta sinusoidal sigma weight residual 257.59 77.80 179.79 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C10 FMN c 301 " pdb=" C1' FMN c 301 " pdb=" N10 FMN c 301 " pdb=" C2' FMN c 301 " ideal model delta sinusoidal sigma weight residual 257.59 79.15 178.44 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C10 FMN I 301 " pdb=" C1' FMN I 301 " pdb=" N10 FMN I 301 " pdb=" C2' FMN I 301 " ideal model delta sinusoidal sigma weight residual -102.41 75.75 -178.16 1 2.00e+01 2.50e-03 4.80e+01 ... (remaining 77037 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.101: 18046 0.101 - 0.202: 974 0.202 - 0.302: 2 0.302 - 0.403: 31 0.403 - 0.504: 147 Chirality restraints: 19200 Sorted by residual: chirality pdb=" C2' FMN D 301 " pdb=" C1' FMN D 301 " pdb=" C3' FMN D 301 " pdb=" O2' FMN D 301 " both_signs ideal model delta sigma weight residual False -2.47 -2.98 0.50 2.00e-01 2.50e+01 6.35e+00 chirality pdb=" C4' FMN B 301 " pdb=" C3' FMN B 301 " pdb=" C5' FMN B 301 " pdb=" O4' FMN B 301 " both_signs ideal model delta sigma weight residual False -2.47 -2.95 0.48 2.00e-01 2.50e+01 5.73e+00 chirality pdb=" C3' FMN V 301 " pdb=" C2' FMN V 301 " pdb=" C4' FMN V 301 " pdb=" O3' FMN V 301 " both_signs ideal model delta sigma weight residual False -2.47 -2.95 0.48 2.00e-01 2.50e+01 5.68e+00 ... (remaining 19197 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY l 166 " 0.020 5.00e-02 4.00e+02 3.04e-02 1.47e+00 pdb=" N PRO l 167 " -0.053 5.00e-02 4.00e+02 pdb=" CA PRO l 167 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO l 167 " 0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY b 166 " 0.020 5.00e-02 4.00e+02 3.04e-02 1.47e+00 pdb=" N PRO b 167 " -0.052 5.00e-02 4.00e+02 pdb=" CA PRO b 167 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO b 167 " 0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY a 166 " 0.020 5.00e-02 4.00e+02 3.03e-02 1.47e+00 pdb=" N PRO a 167 " -0.052 5.00e-02 4.00e+02 pdb=" CA PRO a 167 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO a 167 " 0.017 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.67: 2522 2.67 - 3.23: 114176 3.23 - 3.79: 172443 3.79 - 4.34: 279015 4.34 - 4.90: 450964 Nonbonded interactions: 1019120 Sorted by model distance: nonbonded pdb=" O2' FMN B 301 " pdb=" O4' FMN B 301 " model vdw 2.116 2.440 nonbonded pdb=" O2' FMN t 301 " pdb=" O4' FMN t 301 " model vdw 2.137 2.440 nonbonded pdb=" OD2 ASP 1 233 " pdb=" O3P FMN 1 302 " model vdw 2.196 3.040 nonbonded pdb=" O2' FMN w 301 " pdb=" O4' FMN w 301 " model vdw 2.198 2.440 nonbonded pdb=" O2' FMN i 301 " pdb=" O4' FMN i 301 " model vdw 2.200 2.440 ... (remaining 1019115 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '0' and resid 2 through 258) selection = (chain '1' and resid 2 through 258) selection = (chain '2' and resid 2 through 258) selection = (chain '3' and resid 2 through 258) selection = (chain '4' and resid 2 through 258) selection = (chain '5' and resid 2 through 258) selection = (chain '6' and resid 2 through 258) selection = (chain '7' and resid 2 through 258) selection = chain '8' selection = chain '9' selection = (chain 'A' and resid 2 through 258) selection = (chain 'B' and resid 2 through 258) selection = (chain 'C' and resid 2 through 258) selection = (chain 'D' and resid 2 through 258) selection = (chain 'E' and resid 2 through 258) selection = (chain 'F' and resid 2 through 258) selection = (chain 'G' and resid 2 through 258) selection = chain 'H' selection = (chain 'I' and resid 2 through 258) selection = (chain 'J' and resid 2 through 258) selection = chain 'K' selection = chain 'L' selection = (chain 'M' and resid 2 through 258) selection = (chain 'N' and resid 2 through 258) selection = (chain 'O' and resid 2 through 258) selection = (chain 'P' and resid 2 through 258) selection = (chain 'Q' and resid 2 through 258) selection = (chain 'R' and resid 2 through 258) selection = (chain 'S' and resid 2 through 258) selection = (chain 'T' and resid 2 through 258) selection = chain 'U' selection = (chain 'V' and resid 2 through 258) selection = (chain 'W' and resid 2 through 258) selection = (chain 'X' and resid 2 through 258) selection = (chain 'Y' and resid 2 through 258) selection = chain 'Z' selection = (chain 'a' and resid 2 through 258) selection = chain 'b' selection = (chain 'c' and resid 2 through 258) selection = (chain 'd' and resid 2 through 258) selection = (chain 'e' and resid 2 through 258) selection = (chain 'f' and resid 2 through 258) selection = chain 'g' selection = (chain 'h' and resid 2 through 258) selection = (chain 'i' and resid 2 through 258) selection = (chain 'j' and resid 2 through 258) selection = (chain 'k' and resid 2 through 258) selection = chain 'l' selection = (chain 'm' and resid 2 through 258) selection = (chain 'n' and resid 2 through 258) selection = chain 'o' selection = (chain 'p' and resid 2 through 258) selection = (chain 'q' and resid 2 through 258) selection = (chain 'r' and resid 2 through 258) selection = (chain 's' and resid 2 through 258) selection = (chain 't' and resid 2 through 258) selection = (chain 'u' and resid 2 through 258) selection = chain 'v' selection = (chain 'w' and resid 2 through 258) selection = (chain 'x' and resid 2 through 258) } 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: 2.610 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: 0.090 Extract box with map and model: 17.090 Check model and map are aligned: 1.360 Set scattering table: 0.830 Process input model: 275.070 Find NCS groups from input model: 8.400 Set up NCS constraints: 1.620 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 318.570 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8265 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 : 0.012 0.164 129060 Z= 0.744 Angle : 0.658 7.354 174480 Z= 0.359 Chirality : 0.063 0.504 19200 Planarity : 0.003 0.030 22200 Dihedral : 16.800 179.787 48600 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 10.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 3.10 % Allowed : 9.73 % Favored : 87.17 % 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: -4.68 (0.05), residues: 15300 helix: -3.97 (0.04), residues: 4320 sheet: -1.80 (0.08), residues: 4200 loop : -3.28 (0.05), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP J 67 HIS 0.001 0.000 HIS B 50 PHE 0.009 0.002 PHE G 36 TYR 0.009 0.002 TYR I 168 ARG 0.003 0.001 ARG D 201 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2545 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 2125 time to evaluate : 11.072 Fit side-chains REVERT: A 203 GLU cc_start: 0.7424 (OUTLIER) cc_final: 0.7026 (mp0) REVERT: B 115 GLU cc_start: 0.7317 (tt0) cc_final: 0.7062 (tt0) REVERT: B 146 LYS cc_start: 0.7615 (ttmm) cc_final: 0.7341 (ttpt) REVERT: B 203 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.7083 (mm-30) REVERT: C 21 ASN cc_start: 0.8343 (m-40) cc_final: 0.8048 (m110) REVERT: C 203 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6947 (mm-30) REVERT: D 186 ARG cc_start: 0.7199 (mtp180) cc_final: 0.6976 (mtp180) REVERT: D 203 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.7043 (mm-30) REVERT: E 38 ASP cc_start: 0.8006 (p0) cc_final: 0.7605 (p0) REVERT: E 146 LYS cc_start: 0.7581 (ttmm) cc_final: 0.7206 (tttm) REVERT: E 186 ARG cc_start: 0.7217 (mtp180) cc_final: 0.6778 (mtp180) REVERT: G 24 ARG cc_start: 0.7775 (ttm110) cc_final: 0.7440 (ttp-110) REVERT: G 186 ARG cc_start: 0.7327 (mtp180) cc_final: 0.6903 (mtp180) REVERT: H 13 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7628 (mm-30) REVERT: H 186 ARG cc_start: 0.7114 (mtp180) cc_final: 0.6775 (mtp180) REVERT: H 204 ASP cc_start: 0.7088 (m-30) cc_final: 0.6836 (m-30) REVERT: H 249 ASN cc_start: 0.8363 (m110) cc_final: 0.8080 (m110) REVERT: I 186 ARG cc_start: 0.7062 (mtp180) cc_final: 0.6852 (mtp180) REVERT: J 186 ARG cc_start: 0.7257 (mtp180) cc_final: 0.6901 (mtp180) REVERT: K 186 ARG cc_start: 0.7272 (mtp180) cc_final: 0.6850 (mtp85) REVERT: K 204 ASP cc_start: 0.7299 (m-30) cc_final: 0.7090 (m-30) REVERT: M 186 ARG cc_start: 0.7431 (mtp180) cc_final: 0.6875 (mtp180) REVERT: M 203 GLU cc_start: 0.7363 (OUTLIER) cc_final: 0.7127 (mm-30) REVERT: N 192 ARG cc_start: 0.7336 (mtt180) cc_final: 0.7112 (mtt180) REVERT: O 17 GLN cc_start: 0.7890 (pt0) cc_final: 0.7677 (mt0) REVERT: O 18 GLU cc_start: 0.7655 (tp30) cc_final: 0.7417 (tp30) REVERT: O 21 ASN cc_start: 0.8355 (m-40) cc_final: 0.8110 (m-40) REVERT: O 146 LYS cc_start: 0.7811 (ttmm) cc_final: 0.7396 (ttpt) REVERT: O 186 ARG cc_start: 0.7208 (mtp180) cc_final: 0.6845 (mtm-85) REVERT: O 192 ARG cc_start: 0.7487 (mtt180) cc_final: 0.7216 (mtm-85) REVERT: P 38 ASP cc_start: 0.8008 (p0) cc_final: 0.7781 (p0) REVERT: P 186 ARG cc_start: 0.6947 (mtp180) cc_final: 0.6738 (mtp180) REVERT: Q 24 ARG cc_start: 0.7784 (ttm110) cc_final: 0.7563 (ttp80) REVERT: Q 186 ARG cc_start: 0.7270 (mtp180) cc_final: 0.6910 (mtp180) REVERT: R 186 ARG cc_start: 0.7230 (mtp180) cc_final: 0.6905 (mtp-110) REVERT: R 203 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.7130 (mm-30) REVERT: S 146 LYS cc_start: 0.7774 (ttmm) cc_final: 0.7500 (ttpt) REVERT: S 186 ARG cc_start: 0.7296 (mtp180) cc_final: 0.7002 (mtp180) REVERT: T 24 ARG cc_start: 0.7724 (ttm110) cc_final: 0.7456 (ttm110) REVERT: T 38 ASP cc_start: 0.8127 (p0) cc_final: 0.7869 (p0) REVERT: T 186 ARG cc_start: 0.7202 (mtp180) cc_final: 0.6956 (mtp180) REVERT: T 203 GLU cc_start: 0.7338 (OUTLIER) cc_final: 0.6939 (mp0) REVERT: U 186 ARG cc_start: 0.7259 (mtp180) cc_final: 0.6891 (mtp180) REVERT: W 24 ARG cc_start: 0.7775 (ttm110) cc_final: 0.7440 (ttp-110) REVERT: W 186 ARG cc_start: 0.7323 (mtp180) cc_final: 0.6901 (mtp180) REVERT: X 13 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7627 (mm-30) REVERT: X 38 ASP cc_start: 0.8039 (p0) cc_final: 0.7837 (p0) REVERT: X 186 ARG cc_start: 0.7123 (mtp180) cc_final: 0.6786 (mtp180) REVERT: X 204 ASP cc_start: 0.7101 (m-30) cc_final: 0.6848 (m-30) REVERT: X 249 ASN cc_start: 0.8359 (m110) cc_final: 0.8075 (m110) REVERT: Y 186 ARG cc_start: 0.7066 (mtp180) cc_final: 0.6858 (mtp180) REVERT: Z 38 ASP cc_start: 0.8038 (p0) cc_final: 0.7787 (p0) REVERT: Z 186 ARG cc_start: 0.7022 (mtp180) cc_final: 0.6754 (mtp180) REVERT: 0 186 ARG cc_start: 0.7103 (mtp180) cc_final: 0.6750 (mtp180) REVERT: 1 203 GLU cc_start: 0.7475 (OUTLIER) cc_final: 0.7208 (mm-30) REVERT: 2 146 LYS cc_start: 0.7583 (ttmm) cc_final: 0.7326 (tttp) REVERT: 2 186 ARG cc_start: 0.7309 (mtp180) cc_final: 0.7003 (mtp180) REVERT: 2 192 ARG cc_start: 0.7575 (mtt180) cc_final: 0.7270 (mtm-85) REVERT: 2 203 GLU cc_start: 0.7436 (OUTLIER) cc_final: 0.7163 (mm-30) REVERT: 3 146 LYS cc_start: 0.7723 (ttmm) cc_final: 0.7408 (tmtt) REVERT: 3 186 ARG cc_start: 0.7165 (mtp180) cc_final: 0.6904 (mtp180) REVERT: 3 203 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6978 (mm-30) REVERT: 4 38 ASP cc_start: 0.8012 (p0) cc_final: 0.7615 (p0) REVERT: 4 146 LYS cc_start: 0.7671 (ttmm) cc_final: 0.7235 (tttm) REVERT: 4 186 ARG cc_start: 0.7252 (mtp180) cc_final: 0.6800 (mtp180) REVERT: 5 203 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.7000 (mp0) REVERT: 6 203 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.7170 (mm-30) REVERT: 7 21 ASN cc_start: 0.8340 (m-40) cc_final: 0.8044 (m110) REVERT: 7 203 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6942 (mm-30) REVERT: 8 186 ARG cc_start: 0.7252 (mtp180) cc_final: 0.7002 (mtp180) REVERT: 8 203 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.7044 (mm-30) REVERT: 9 146 LYS cc_start: 0.7764 (ttmm) cc_final: 0.7494 (ttpt) REVERT: 9 186 ARG cc_start: 0.7285 (mtp180) cc_final: 0.6999 (mtp180) REVERT: a 24 ARG cc_start: 0.7740 (ttm110) cc_final: 0.7464 (ttm110) REVERT: a 38 ASP cc_start: 0.8077 (p0) cc_final: 0.7818 (p0) REVERT: a 186 ARG cc_start: 0.7211 (mtp180) cc_final: 0.6974 (mtp180) REVERT: a 203 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.6927 (mp0) REVERT: b 13 GLU cc_start: 0.7681 (OUTLIER) cc_final: 0.7480 (mm-30) REVERT: b 38 ASP cc_start: 0.8006 (p0) cc_final: 0.7788 (p0) REVERT: b 186 ARG cc_start: 0.6861 (mtp180) cc_final: 0.6655 (mtp180) REVERT: c 24 ARG cc_start: 0.7779 (ttm110) cc_final: 0.7562 (ttp80) REVERT: c 90 ASP cc_start: 0.8131 (m-30) cc_final: 0.7860 (m-30) REVERT: c 186 ARG cc_start: 0.7287 (mtp180) cc_final: 0.6919 (mtp180) REVERT: d 186 ARG cc_start: 0.7217 (mtp180) cc_final: 0.6907 (mtp-110) REVERT: d 203 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.7176 (mm-30) REVERT: e 13 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7545 (mm-30) REVERT: e 38 ASP cc_start: 0.8246 (p0) cc_final: 0.7946 (p0) REVERT: f 21 ASN cc_start: 0.8355 (m-40) cc_final: 0.8051 (m-40) REVERT: f 129 LYS cc_start: 0.8360 (mtpp) cc_final: 0.8074 (tttp) REVERT: f 146 LYS cc_start: 0.7676 (ttmm) cc_final: 0.7429 (ttpt) REVERT: f 186 ARG cc_start: 0.7088 (mtp180) cc_final: 0.6826 (mtp85) REVERT: g 24 ARG cc_start: 0.7712 (ttm110) cc_final: 0.7445 (ttp80) REVERT: g 186 ARG cc_start: 0.7380 (mtp180) cc_final: 0.6997 (mtp180) REVERT: h 186 ARG cc_start: 0.7284 (mtp180) cc_final: 0.6940 (mtp180) REVERT: h 249 ASN cc_start: 0.8429 (m110) cc_final: 0.8115 (m-40) REVERT: i 24 ARG cc_start: 0.7669 (ttm110) cc_final: 0.7435 (ttm170) REVERT: i 186 ARG cc_start: 0.7335 (mtp180) cc_final: 0.7057 (mtm-85) REVERT: i 249 ASN cc_start: 0.8303 (m110) cc_final: 0.8075 (m-40) REVERT: j 13 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7580 (mm-30) REVERT: j 38 ASP cc_start: 0.8246 (p0) cc_final: 0.7925 (p0) REVERT: k 21 ASN cc_start: 0.8362 (m-40) cc_final: 0.8054 (m-40) REVERT: k 129 LYS cc_start: 0.8357 (mtpp) cc_final: 0.8068 (tttp) REVERT: k 146 LYS cc_start: 0.7676 (ttmm) cc_final: 0.7433 (ttpt) REVERT: k 186 ARG cc_start: 0.7081 (mtp180) cc_final: 0.6819 (mtp85) REVERT: l 24 ARG cc_start: 0.7715 (ttm110) cc_final: 0.7455 (ttp80) REVERT: l 186 ARG cc_start: 0.7383 (mtp180) cc_final: 0.6992 (mtp180) REVERT: m 186 ARG cc_start: 0.7261 (mtp180) cc_final: 0.6923 (mtp180) REVERT: m 249 ASN cc_start: 0.8423 (m110) cc_final: 0.8113 (m-40) REVERT: n 24 ARG cc_start: 0.7667 (ttm110) cc_final: 0.7438 (ttm170) REVERT: n 186 ARG cc_start: 0.7323 (mtp180) cc_final: 0.7038 (mtm-85) REVERT: n 249 ASN cc_start: 0.8304 (m110) cc_final: 0.8080 (m-40) REVERT: o 146 LYS cc_start: 0.7591 (ttmm) cc_final: 0.7327 (tttp) REVERT: o 186 ARG cc_start: 0.7311 (mtp180) cc_final: 0.7004 (mtp180) REVERT: o 192 ARG cc_start: 0.7565 (mtt180) cc_final: 0.7262 (mtm-85) REVERT: o 203 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.7182 (mm-30) REVERT: p 146 LYS cc_start: 0.7721 (ttmm) cc_final: 0.7418 (tmtt) REVERT: p 186 ARG cc_start: 0.7206 (mtp180) cc_final: 0.6900 (mtp180) REVERT: p 203 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6982 (mm-30) REVERT: q 38 ASP cc_start: 0.8036 (p0) cc_final: 0.7801 (p0) REVERT: q 186 ARG cc_start: 0.7013 (mtp180) cc_final: 0.6762 (mtp180) REVERT: r 186 ARG cc_start: 0.7103 (mtp180) cc_final: 0.6746 (mtp180) REVERT: s 24 ARG cc_start: 0.7780 (ttm110) cc_final: 0.7531 (ttp80) REVERT: s 203 GLU cc_start: 0.7469 (OUTLIER) cc_final: 0.7201 (mm-30) REVERT: t 18 GLU cc_start: 0.7646 (tp30) cc_final: 0.7372 (tp30) REVERT: t 21 ASN cc_start: 0.8345 (m-40) cc_final: 0.8095 (m-40) REVERT: t 146 LYS cc_start: 0.7813 (ttmm) cc_final: 0.7396 (ttpt) REVERT: t 186 ARG cc_start: 0.7116 (mtp180) cc_final: 0.6817 (mtm-85) REVERT: t 192 ARG cc_start: 0.7480 (mtt180) cc_final: 0.7223 (mtm-85) REVERT: u 186 ARG cc_start: 0.7272 (mtp180) cc_final: 0.6822 (mtp-110) REVERT: u 204 ASP cc_start: 0.7295 (m-30) cc_final: 0.7091 (m-30) REVERT: w 186 ARG cc_start: 0.7423 (mtp180) cc_final: 0.6878 (mtp180) REVERT: w 203 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.7175 (mm-30) REVERT: x 24 ARG cc_start: 0.7853 (ttm110) cc_final: 0.7653 (ttp80) REVERT: x 192 ARG cc_start: 0.7364 (mtt180) cc_final: 0.7132 (mtt180) outliers start: 420 outliers final: 40 residues processed: 2393 average time/residue: 2.2445 time to fit residues: 7176.3182 Evaluate side-chains 1155 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 1090 time to evaluate : 11.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 203 GLU Chi-restraints excluded: chain B residue 203 GLU Chi-restraints excluded: chain C residue 203 GLU Chi-restraints excluded: chain D residue 203 GLU Chi-restraints excluded: chain E residue 203 GLU Chi-restraints excluded: chain F residue 115 GLU Chi-restraints excluded: chain F residue 203 GLU Chi-restraints excluded: chain G residue 203 GLU Chi-restraints excluded: chain H residue 13 GLU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain I residue 203 GLU Chi-restraints excluded: chain J residue 203 GLU Chi-restraints excluded: chain K residue 203 GLU Chi-restraints excluded: chain L residue 203 GLU Chi-restraints excluded: chain M residue 203 GLU Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain P residue 203 GLU Chi-restraints excluded: chain Q residue 203 GLU Chi-restraints excluded: chain R residue 203 GLU Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 203 GLU Chi-restraints excluded: chain T residue 203 GLU Chi-restraints excluded: chain U residue 203 GLU Chi-restraints excluded: chain V residue 115 GLU Chi-restraints excluded: chain V residue 203 GLU Chi-restraints excluded: chain W residue 203 GLU Chi-restraints excluded: chain X residue 13 GLU Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain Y residue 203 GLU Chi-restraints excluded: chain 0 residue 203 GLU Chi-restraints excluded: chain 1 residue 203 GLU Chi-restraints excluded: chain 2 residue 203 GLU Chi-restraints excluded: chain 3 residue 203 GLU Chi-restraints excluded: chain 4 residue 203 GLU Chi-restraints excluded: chain 5 residue 203 GLU Chi-restraints excluded: chain 6 residue 203 GLU Chi-restraints excluded: chain 7 residue 203 GLU Chi-restraints excluded: chain 8 residue 203 GLU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 203 GLU Chi-restraints excluded: chain a residue 203 GLU Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 203 GLU Chi-restraints excluded: chain c residue 203 GLU Chi-restraints excluded: chain d residue 203 GLU Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 203 GLU Chi-restraints excluded: chain f residue 203 GLU Chi-restraints excluded: chain g residue 203 GLU Chi-restraints excluded: chain h residue 203 GLU Chi-restraints excluded: chain i residue 203 GLU Chi-restraints excluded: chain j residue 13 GLU Chi-restraints excluded: chain j residue 203 GLU Chi-restraints excluded: chain k residue 203 GLU Chi-restraints excluded: chain l residue 203 GLU Chi-restraints excluded: chain m residue 203 GLU Chi-restraints excluded: chain n residue 203 GLU Chi-restraints excluded: chain o residue 203 GLU Chi-restraints excluded: chain p residue 203 GLU Chi-restraints excluded: chain r residue 203 GLU Chi-restraints excluded: chain s residue 203 GLU Chi-restraints excluded: chain u residue 203 GLU Chi-restraints excluded: chain v residue 203 GLU Chi-restraints excluded: chain w residue 203 GLU Chi-restraints excluded: chain x residue 203 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1266 optimal weight: 6.9990 chunk 1136 optimal weight: 3.9990 chunk 630 optimal weight: 0.9980 chunk 388 optimal weight: 0.9990 chunk 766 optimal weight: 3.9990 chunk 607 optimal weight: 3.9990 chunk 1175 optimal weight: 1.9990 chunk 454 optimal weight: 2.9990 chunk 714 optimal weight: 50.0000 chunk 875 optimal weight: 6.9990 chunk 1362 optimal weight: 0.0050 overall best weight: 1.4000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN G 249 ASN H 17 GLN H 249 ASN I 21 ASN I 249 ASN J 21 ASN K 17 GLN K 249 ASN L 21 ASN L 249 ASN M 249 ASN O 249 ASN P 249 ASN Q 249 ASN R 21 ASN S 17 GLN T 249 ASN U 21 ASN U 249 ASN V 21 ASN W 249 ASN X 17 GLN X 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 1 17 GLN 2 21 ASN 2 249 ASN 3 249 ASN 4 249 ASN 5 249 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 17 GLN a 249 ASN b 249 ASN c 249 ASN d 21 ASN e 17 GLN e 249 ASN f 249 ASN g 21 ASN g 249 ASN h 17 GLN h 21 ASN h 249 ASN i 17 GLN i 21 ASN i 249 ASN j 17 GLN j 249 ASN k 249 ASN l 21 ASN l 249 ASN m 17 GLN m 21 ASN m 249 ASN n 17 GLN n 21 ASN n 249 ASN o 21 ASN o 249 ASN p 249 ASN q 21 ASN q 249 ASN s 17 GLN t 249 ASN u 17 GLN u 249 ASN v 21 ASN v 249 ASN w 249 ASN Total number of N/Q/H flips: 80 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8187 moved from start: 0.2077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 129060 Z= 0.186 Angle : 0.544 9.949 174480 Z= 0.282 Chirality : 0.044 0.178 19200 Planarity : 0.003 0.024 22200 Dihedral : 13.611 179.278 17351 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 1.47 % Allowed : 17.42 % Favored : 81.11 % 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: -3.21 (0.06), residues: 15300 helix: -1.94 (0.06), residues: 4860 sheet: -1.18 (0.08), residues: 3780 loop : -2.78 (0.05), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP e 67 HIS 0.002 0.001 HIS v 50 PHE 0.010 0.001 PHE 1 36 TYR 0.010 0.001 TYR 0 227 ARG 0.003 0.000 ARG e 70 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1693 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1493 time to evaluate : 11.221 Fit side-chains REVERT: B 115 GLU cc_start: 0.7277 (tt0) cc_final: 0.7036 (tt0) REVERT: E 188 GLU cc_start: 0.7177 (OUTLIER) cc_final: 0.6735 (mt-10) REVERT: E 203 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.6674 (mp0) REVERT: H 203 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6708 (mp0) REVERT: H 249 ASN cc_start: 0.8363 (m-40) cc_final: 0.8154 (m110) REVERT: J 186 ARG cc_start: 0.6912 (mtp180) cc_final: 0.6491 (mtp180) REVERT: J 192 ARG cc_start: 0.7478 (mtp180) cc_final: 0.7258 (mtp180) REVERT: K 56 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6932 (pt0) REVERT: K 186 ARG cc_start: 0.7085 (mtp180) cc_final: 0.6813 (mtp85) REVERT: L 185 LYS cc_start: 0.7441 (mptp) cc_final: 0.7132 (mptt) REVERT: M 186 ARG cc_start: 0.7109 (mtp180) cc_final: 0.6546 (mtp180) REVERT: N 203 GLU cc_start: 0.7246 (OUTLIER) cc_final: 0.6939 (mm-30) REVERT: P 115 GLU cc_start: 0.7311 (tt0) cc_final: 0.6932 (tt0) REVERT: P 186 ARG cc_start: 0.6727 (mtp180) cc_final: 0.6516 (mtp180) REVERT: Q 24 ARG cc_start: 0.7652 (ttm110) cc_final: 0.7418 (ttp80) REVERT: Q 63 GLU cc_start: 0.6968 (OUTLIER) cc_final: 0.6693 (mp0) REVERT: Q 186 ARG cc_start: 0.7089 (mtp180) cc_final: 0.6680 (mtm-85) REVERT: R 186 ARG cc_start: 0.7022 (mtp180) cc_final: 0.6604 (mtp180) REVERT: S 174 THR cc_start: 0.9020 (OUTLIER) cc_final: 0.8743 (p) REVERT: S 203 GLU cc_start: 0.7298 (OUTLIER) cc_final: 0.7053 (mm-30) REVERT: U 186 ARG cc_start: 0.6935 (mtp180) cc_final: 0.6517 (mtp180) REVERT: U 192 ARG cc_start: 0.7655 (mpt-90) cc_final: 0.7236 (mtp180) REVERT: X 203 GLU cc_start: 0.7272 (OUTLIER) cc_final: 0.6711 (mp0) REVERT: X 204 ASP cc_start: 0.7013 (m-30) cc_final: 0.6810 (m-30) REVERT: X 249 ASN cc_start: 0.8358 (m-40) cc_final: 0.8158 (m110) REVERT: 0 13 GLU cc_start: 0.7615 (tp30) cc_final: 0.7336 (mm-30) REVERT: 0 46 GLU cc_start: 0.7340 (mp0) cc_final: 0.7073 (mp0) REVERT: 0 186 ARG cc_start: 0.6962 (mtp180) cc_final: 0.6554 (mtp180) REVERT: 0 192 ARG cc_start: 0.7860 (mpt-90) cc_final: 0.7572 (mtp180) REVERT: 1 21 ASN cc_start: 0.8183 (m-40) cc_final: 0.7877 (m-40) REVERT: 1 185 LYS cc_start: 0.7541 (mptp) cc_final: 0.7211 (mptt) REVERT: 4 28 LYS cc_start: 0.8220 (OUTLIER) cc_final: 0.7930 (ttpp) REVERT: 4 188 GLU cc_start: 0.7202 (OUTLIER) cc_final: 0.6763 (mt-10) REVERT: 4 203 GLU cc_start: 0.7126 (OUTLIER) cc_final: 0.6634 (mp0) REVERT: 6 115 GLU cc_start: 0.7284 (tt0) cc_final: 0.7043 (tt0) REVERT: 9 174 THR cc_start: 0.9017 (OUTLIER) cc_final: 0.8738 (p) REVERT: 9 186 ARG cc_start: 0.6944 (mtp180) cc_final: 0.6738 (mtp180) REVERT: 9 203 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.7079 (mm-30) REVERT: b 115 GLU cc_start: 0.7309 (tt0) cc_final: 0.6932 (tt0) REVERT: c 24 ARG cc_start: 0.7646 (ttm110) cc_final: 0.7415 (ttp80) REVERT: c 63 GLU cc_start: 0.6962 (OUTLIER) cc_final: 0.6687 (mp0) REVERT: c 186 ARG cc_start: 0.7091 (mtp180) cc_final: 0.6680 (mtm-85) REVERT: d 21 ASN cc_start: 0.8410 (m-40) cc_final: 0.8168 (m110) REVERT: d 186 ARG cc_start: 0.7016 (mtp180) cc_final: 0.6771 (mtp180) REVERT: e 13 GLU cc_start: 0.7636 (tp30) cc_final: 0.7422 (mm-30) REVERT: e 185 LYS cc_start: 0.7186 (mptp) cc_final: 0.6939 (mptp) REVERT: e 203 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6916 (mm-30) REVERT: f 60 ASP cc_start: 0.6869 (m-30) cc_final: 0.6586 (m-30) REVERT: g 186 ARG cc_start: 0.7169 (mtp180) cc_final: 0.6778 (mtm-85) REVERT: h 188 GLU cc_start: 0.7430 (OUTLIER) cc_final: 0.6977 (mt-10) REVERT: h 249 ASN cc_start: 0.8377 (m-40) cc_final: 0.8145 (m110) REVERT: i 186 ARG cc_start: 0.7205 (mtp180) cc_final: 0.6859 (mtm-85) REVERT: i 188 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.7237 (tt0) REVERT: j 13 GLU cc_start: 0.7640 (tp30) cc_final: 0.7425 (mm-30) REVERT: j 185 LYS cc_start: 0.7197 (mptp) cc_final: 0.6953 (mptp) REVERT: j 203 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6926 (mm-30) REVERT: k 60 ASP cc_start: 0.6853 (m-30) cc_final: 0.6569 (m-30) REVERT: l 186 ARG cc_start: 0.7154 (mtp180) cc_final: 0.6798 (mtm-85) REVERT: m 188 GLU cc_start: 0.7441 (OUTLIER) cc_final: 0.6987 (mt-10) REVERT: m 249 ASN cc_start: 0.8375 (m-40) cc_final: 0.8146 (m110) REVERT: n 186 ARG cc_start: 0.7207 (mtp180) cc_final: 0.6855 (mtm-85) REVERT: n 188 GLU cc_start: 0.7446 (OUTLIER) cc_final: 0.7230 (tt0) REVERT: r 13 GLU cc_start: 0.7609 (tp30) cc_final: 0.7330 (mm-30) REVERT: r 46 GLU cc_start: 0.7293 (mp0) cc_final: 0.6995 (mp0) REVERT: r 186 ARG cc_start: 0.6942 (mtp180) cc_final: 0.6534 (mtp180) REVERT: r 192 ARG cc_start: 0.7854 (mpt-90) cc_final: 0.7571 (mtp180) REVERT: s 21 ASN cc_start: 0.8183 (m-40) cc_final: 0.7816 (m-40) REVERT: s 24 ARG cc_start: 0.7675 (ttm110) cc_final: 0.7448 (ttp80) REVERT: s 185 LYS cc_start: 0.7544 (mptp) cc_final: 0.7217 (mptt) REVERT: t 186 ARG cc_start: 0.7008 (mtp180) cc_final: 0.6723 (mtm-85) REVERT: u 56 GLU cc_start: 0.7246 (OUTLIER) cc_final: 0.6940 (pt0) REVERT: u 186 ARG cc_start: 0.7083 (mtp180) cc_final: 0.6806 (mtp85) REVERT: v 185 LYS cc_start: 0.7437 (mptp) cc_final: 0.7147 (mptt) REVERT: w 186 ARG cc_start: 0.7123 (mtp180) cc_final: 0.6729 (mtp180) outliers start: 200 outliers final: 46 residues processed: 1624 average time/residue: 2.1651 time to fit residues: 4733.7863 Evaluate side-chains 1168 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 1100 time to evaluate : 10.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 188 GLU Chi-restraints excluded: chain E residue 203 GLU Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain K residue 56 GLU Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain R residue 63 GLU Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 203 GLU Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain Z residue 63 GLU Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 4 residue 28 LYS Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 188 GLU Chi-restraints excluded: chain 4 residue 203 GLU Chi-restraints excluded: chain 5 residue 63 GLU Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 203 GLU Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain d residue 63 GLU Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain e residue 203 GLU Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain h residue 188 GLU Chi-restraints excluded: chain i residue 188 GLU Chi-restraints excluded: chain j residue 203 GLU Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain m residue 188 GLU Chi-restraints excluded: chain n residue 188 GLU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain q residue 63 GLU Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain u residue 56 GLU Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain x residue 179 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 757 optimal weight: 2.9990 chunk 422 optimal weight: 9.9990 chunk 1133 optimal weight: 0.8980 chunk 927 optimal weight: 2.9990 chunk 375 optimal weight: 0.0040 chunk 1364 optimal weight: 0.0060 chunk 1474 optimal weight: 3.9990 chunk 1215 optimal weight: 1.9990 chunk 1353 optimal weight: 2.9990 chunk 465 optimal weight: 0.7980 chunk 1094 optimal weight: 4.9990 overall best weight: 0.7410 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 249 ASN C 249 ASN D 21 ASN D 249 ASN E 249 ASN F 21 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN K 249 ASN L 21 ASN L 249 ASN O 21 ASN O 249 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 249 ASN U 21 ASN V 21 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 3 21 ASN 3 249 ASN 4 249 ASN 6 249 ASN 7 249 ASN 8 21 ASN 8 249 ASN 9 249 ASN a 249 ASN b 249 ASN c 249 ASN e 21 ASN e 249 ASN f 21 ASN f 249 ASN g 21 ASN i 21 ASN i 249 ASN j 21 ASN j 249 ASN k 21 ASN k 249 ASN l 21 ASN n 21 ASN n 249 ASN o 21 ASN o 249 ASN p 21 ASN q 21 ASN q 249 ASN r 249 ASN t 21 ASN t 249 ASN u 249 ASN v 21 ASN v 249 ASN x 249 ASN Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8135 moved from start: 0.2689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 129060 Z= 0.137 Angle : 0.452 8.615 174480 Z= 0.233 Chirality : 0.041 0.137 19200 Planarity : 0.003 0.032 22200 Dihedral : 12.003 179.719 17189 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 4.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 1.36 % Allowed : 19.13 % Favored : 79.51 % 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: -1.80 (0.06), residues: 15300 helix: -0.02 (0.07), residues: 4860 sheet: -0.80 (0.08), residues: 3780 loop : -2.33 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP 1 45 HIS 0.001 0.001 HIS L 50 PHE 0.008 0.001 PHE s 36 TYR 0.006 0.001 TYR 0 227 ARG 0.007 0.000 ARG f 186 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1651 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1467 time to evaluate : 11.109 Fit side-chains REVERT: A 14 LYS cc_start: 0.7945 (ttpp) cc_final: 0.7657 (ttpp) REVERT: A 21 ASN cc_start: 0.8061 (m-40) cc_final: 0.7602 (m-40) REVERT: C 21 ASN cc_start: 0.8139 (m-40) cc_final: 0.7929 (m-40) REVERT: C 99 VAL cc_start: 0.7782 (m) cc_final: 0.7558 (m) REVERT: E 203 GLU cc_start: 0.7193 (OUTLIER) cc_final: 0.6698 (mp0) REVERT: H 203 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6759 (mp0) REVERT: J 186 ARG cc_start: 0.6868 (mtp180) cc_final: 0.6485 (mtp180) REVERT: K 21 ASN cc_start: 0.8135 (m-40) cc_final: 0.7919 (m110) REVERT: K 186 ARG cc_start: 0.7259 (mtp180) cc_final: 0.6811 (mtp85) REVERT: L 185 LYS cc_start: 0.7434 (mptp) cc_final: 0.7095 (mptt) REVERT: M 121 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.7438 (mtt90) REVERT: M 186 ARG cc_start: 0.7082 (mtp180) cc_final: 0.6581 (mtp180) REVERT: N 203 GLU cc_start: 0.7189 (OUTLIER) cc_final: 0.6970 (mm-30) REVERT: P 115 GLU cc_start: 0.7254 (tt0) cc_final: 0.6797 (tt0) REVERT: P 232 LYS cc_start: 0.7673 (tptm) cc_final: 0.7199 (tppt) REVERT: Q 24 ARG cc_start: 0.7702 (ttm110) cc_final: 0.7495 (ttp80) REVERT: Q 186 ARG cc_start: 0.6960 (mtp180) cc_final: 0.6716 (mtm-85) REVERT: R 186 ARG cc_start: 0.7030 (mtp180) cc_final: 0.6568 (mtp180) REVERT: T 99 VAL cc_start: 0.7649 (m) cc_final: 0.7410 (m) REVERT: U 186 ARG cc_start: 0.6890 (mtp180) cc_final: 0.6493 (mtp180) REVERT: U 192 ARG cc_start: 0.7588 (mpt-90) cc_final: 0.7324 (mtp180) REVERT: X 203 GLU cc_start: 0.7333 (OUTLIER) cc_final: 0.6777 (mp0) REVERT: Z 232 LYS cc_start: 0.7721 (tptm) cc_final: 0.7442 (tppt) REVERT: 0 13 GLU cc_start: 0.7453 (tp30) cc_final: 0.7207 (mm-30) REVERT: 0 21 ASN cc_start: 0.8062 (m-40) cc_final: 0.7810 (m110) REVERT: 0 192 ARG cc_start: 0.7655 (mpt-90) cc_final: 0.7352 (mtp180) REVERT: 1 21 ASN cc_start: 0.8072 (m-40) cc_final: 0.7691 (m-40) REVERT: 1 185 LYS cc_start: 0.7339 (mptp) cc_final: 0.7064 (mptt) REVERT: 2 13 GLU cc_start: 0.7679 (tp30) cc_final: 0.7437 (mm-30) REVERT: 4 28 LYS cc_start: 0.8113 (OUTLIER) cc_final: 0.7892 (ttpp) REVERT: 4 203 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6662 (mp0) REVERT: 5 14 LYS cc_start: 0.7942 (ttpp) cc_final: 0.7661 (ttpp) REVERT: 5 21 ASN cc_start: 0.8078 (m-40) cc_final: 0.7609 (m-40) REVERT: 6 115 GLU cc_start: 0.7182 (tt0) cc_final: 0.6815 (tt0) REVERT: 7 21 ASN cc_start: 0.8134 (m-40) cc_final: 0.7915 (m-40) REVERT: 7 99 VAL cc_start: 0.7778 (m) cc_final: 0.7562 (m) REVERT: 9 186 ARG cc_start: 0.7116 (mtp180) cc_final: 0.6538 (mtp180) REVERT: a 99 VAL cc_start: 0.7679 (m) cc_final: 0.7470 (m) REVERT: b 115 GLU cc_start: 0.7255 (tt0) cc_final: 0.6798 (tt0) REVERT: b 232 LYS cc_start: 0.7588 (tptm) cc_final: 0.7125 (tppt) REVERT: c 24 ARG cc_start: 0.7669 (ttm110) cc_final: 0.7464 (ttp80) REVERT: c 186 ARG cc_start: 0.6960 (mtp180) cc_final: 0.6718 (mtm-85) REVERT: d 21 ASN cc_start: 0.8329 (m-40) cc_final: 0.8061 (m110) REVERT: d 186 ARG cc_start: 0.7042 (mtp180) cc_final: 0.6593 (mtp180) REVERT: e 21 ASN cc_start: 0.8087 (m-40) cc_final: 0.7878 (m110) REVERT: f 60 ASP cc_start: 0.6888 (m-30) cc_final: 0.6604 (m-30) REVERT: g 24 ARG cc_start: 0.7684 (ttp80) cc_final: 0.7474 (ttp80) REVERT: g 186 ARG cc_start: 0.7064 (mtp180) cc_final: 0.6666 (mtm-85) REVERT: h 115 GLU cc_start: 0.6856 (OUTLIER) cc_final: 0.6505 (tt0) REVERT: h 154 ARG cc_start: 0.7580 (mtt90) cc_final: 0.7193 (mtt180) REVERT: i 186 ARG cc_start: 0.7147 (mtp180) cc_final: 0.6832 (mtm-85) REVERT: j 21 ASN cc_start: 0.8083 (m-40) cc_final: 0.7876 (m110) REVERT: k 60 ASP cc_start: 0.6875 (m-30) cc_final: 0.6589 (m-30) REVERT: l 24 ARG cc_start: 0.7690 (ttp80) cc_final: 0.7487 (ttp80) REVERT: l 186 ARG cc_start: 0.7097 (mtp180) cc_final: 0.6701 (mtm-85) REVERT: m 115 GLU cc_start: 0.6859 (OUTLIER) cc_final: 0.6506 (tt0) REVERT: m 154 ARG cc_start: 0.7667 (mtt90) cc_final: 0.7403 (mtt180) REVERT: n 186 ARG cc_start: 0.7150 (mtp180) cc_final: 0.6831 (mtm-85) REVERT: o 13 GLU cc_start: 0.7673 (tp30) cc_final: 0.7423 (mm-30) REVERT: o 135 GLU cc_start: 0.7480 (OUTLIER) cc_final: 0.7233 (tp30) REVERT: q 154 ARG cc_start: 0.7643 (mtt180) cc_final: 0.7428 (mtt90) REVERT: r 13 GLU cc_start: 0.7453 (tp30) cc_final: 0.7207 (mm-30) REVERT: r 21 ASN cc_start: 0.8072 (m-40) cc_final: 0.7818 (m110) REVERT: r 192 ARG cc_start: 0.7647 (mpt-90) cc_final: 0.7351 (mtp180) REVERT: s 21 ASN cc_start: 0.8083 (m-40) cc_final: 0.7703 (m-40) REVERT: s 24 ARG cc_start: 0.7681 (ttm110) cc_final: 0.7463 (ttp80) REVERT: s 185 LYS cc_start: 0.7353 (mptp) cc_final: 0.7085 (mptt) REVERT: t 232 LYS cc_start: 0.7550 (tptm) cc_final: 0.7231 (tppt) REVERT: u 21 ASN cc_start: 0.8136 (m-40) cc_final: 0.7909 (m110) REVERT: u 186 ARG cc_start: 0.7259 (mtp180) cc_final: 0.6814 (mtp85) REVERT: v 185 LYS cc_start: 0.7407 (mptp) cc_final: 0.7070 (mptt) REVERT: w 121 ARG cc_start: 0.8281 (OUTLIER) cc_final: 0.7465 (mtt90) REVERT: w 186 ARG cc_start: 0.7243 (mtp180) cc_final: 0.6594 (mtp180) outliers start: 184 outliers final: 27 residues processed: 1529 average time/residue: 2.3062 time to fit residues: 4844.8800 Evaluate side-chains 1197 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 1159 time to evaluate : 10.647 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain E residue 203 GLU Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 4 residue 28 LYS Chi-restraints excluded: chain 4 residue 203 GLU Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain h residue 115 GLU Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain w residue 121 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1348 optimal weight: 6.9990 chunk 1025 optimal weight: 6.9990 chunk 708 optimal weight: 5.9990 chunk 151 optimal weight: 5.9990 chunk 651 optimal weight: 4.9990 chunk 916 optimal weight: 10.0000 chunk 1369 optimal weight: 1.9990 chunk 1449 optimal weight: 0.4980 chunk 715 optimal weight: 2.9990 chunk 1297 optimal weight: 3.9990 chunk 390 optimal weight: 3.9990 overall best weight: 2.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 249 ASN B 21 ASN B 249 ASN C 249 ASN D 21 ASN D 249 ASN E 21 ASN E 249 ASN F 21 ASN F 249 ASN G 21 ASN G 249 ASN H 249 ASN I 21 ASN I 249 ASN J 21 ASN K 249 ASN L 21 ASN L 249 ASN M 249 ASN N 249 ASN O 21 ASN O 249 ASN P 21 ASN P 249 ASN Q 249 ASN R 21 ASN S 21 ASN S 249 ASN T 21 ASN T 249 ASN U 21 ASN V 21 ASN W 21 ASN W 249 ASN X 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 3 21 ASN 3 249 ASN 4 21 ASN 5 249 ASN 6 21 ASN 6 249 ASN 7 249 ASN 8 21 ASN 8 249 ASN 9 21 ASN 9 249 ASN a 21 ASN a 249 ASN b 21 ASN b 249 ASN c 249 ASN e 249 ASN f 21 ASN f 249 ASN g 21 ASN h 21 ASN h 249 ASN i 21 ASN j 249 ASN k 21 ASN k 249 ASN l 21 ASN m 21 ASN m 249 ASN n 21 ASN o 21 ASN o 249 ASN p 21 ASN q 21 ASN q 249 ASN r 249 ASN s 249 ASN t 21 ASN t 249 ASN u 249 ASN v 21 ASN v 249 ASN w 249 ASN x 21 ASN Total number of N/Q/H flips: 88 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.2433 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 129060 Z= 0.281 Angle : 0.566 8.769 174480 Z= 0.285 Chirality : 0.045 0.144 19200 Planarity : 0.003 0.042 22200 Dihedral : 11.894 179.980 17175 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 4.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 1.99 % Allowed : 20.04 % Favored : 77.96 % 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: -1.50 (0.06), residues: 15300 helix: 0.37 (0.07), residues: 4860 sheet: -0.68 (0.08), residues: 3780 loop : -2.24 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP I 67 HIS 0.002 0.001 HIS 2 50 PHE 0.013 0.001 PHE 2 36 TYR 0.011 0.001 TYR 0 227 ARG 0.008 0.000 ARG k 186 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1337 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 1067 time to evaluate : 11.226 Fit side-chains REVERT: B 63 GLU cc_start: 0.7069 (OUTLIER) cc_final: 0.6642 (mp0) REVERT: D 188 GLU cc_start: 0.7350 (OUTLIER) cc_final: 0.6967 (mt-10) REVERT: E 188 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6903 (mt-10) REVERT: H 63 GLU cc_start: 0.6989 (OUTLIER) cc_final: 0.6541 (mp0) REVERT: H 203 GLU cc_start: 0.7150 (OUTLIER) cc_final: 0.6658 (mp0) REVERT: J 186 ARG cc_start: 0.6992 (mtp180) cc_final: 0.6561 (mtp180) REVERT: K 21 ASN cc_start: 0.8164 (m-40) cc_final: 0.7939 (m110) REVERT: K 110 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8476 (mttt) REVERT: K 186 ARG cc_start: 0.7301 (mtp180) cc_final: 0.6882 (mtp85) REVERT: L 185 LYS cc_start: 0.7588 (mptp) cc_final: 0.7244 (mptt) REVERT: M 63 GLU cc_start: 0.6796 (OUTLIER) cc_final: 0.6484 (mp0) REVERT: M 121 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7340 (mtt90) REVERT: M 186 ARG cc_start: 0.7383 (mtp180) cc_final: 0.6726 (mtp180) REVERT: N 203 GLU cc_start: 0.7238 (OUTLIER) cc_final: 0.7032 (mm-30) REVERT: N 257 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8035 (tmtt) REVERT: O 63 GLU cc_start: 0.6967 (OUTLIER) cc_final: 0.6598 (mp0) REVERT: P 115 GLU cc_start: 0.7485 (tt0) cc_final: 0.7120 (tt0) REVERT: P 232 LYS cc_start: 0.7754 (tptm) cc_final: 0.7266 (tppt) REVERT: Q 63 GLU cc_start: 0.6902 (OUTLIER) cc_final: 0.6423 (mp0) REVERT: Q 186 ARG cc_start: 0.7085 (mtp180) cc_final: 0.6843 (mtm-85) REVERT: R 186 ARG cc_start: 0.7043 (mtp180) cc_final: 0.6715 (mtp180) REVERT: T 63 GLU cc_start: 0.6812 (OUTLIER) cc_final: 0.6522 (mp0) REVERT: U 186 ARG cc_start: 0.7006 (mtp180) cc_final: 0.6571 (mtp180) REVERT: U 192 ARG cc_start: 0.7540 (mpt-90) cc_final: 0.7063 (mtp180) REVERT: X 63 GLU cc_start: 0.6977 (OUTLIER) cc_final: 0.6575 (mp0) REVERT: X 203 GLU cc_start: 0.7145 (OUTLIER) cc_final: 0.6648 (mp0) REVERT: Z 154 ARG cc_start: 0.7782 (mtt90) cc_final: 0.7571 (mtt90) REVERT: 0 13 GLU cc_start: 0.7626 (tp30) cc_final: 0.7420 (mm-30) REVERT: 0 192 ARG cc_start: 0.7862 (mpt-90) cc_final: 0.7600 (mtp180) REVERT: 1 21 ASN cc_start: 0.8094 (m-40) cc_final: 0.7770 (m-40) REVERT: 1 185 LYS cc_start: 0.7423 (mptp) cc_final: 0.7084 (mptt) REVERT: 1 186 ARG cc_start: 0.6475 (mtp180) cc_final: 0.6249 (mtp180) REVERT: 2 135 GLU cc_start: 0.7512 (OUTLIER) cc_final: 0.7254 (tp30) REVERT: 4 188 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.6833 (mt-10) REVERT: 6 63 GLU cc_start: 0.7074 (OUTLIER) cc_final: 0.6649 (mp0) REVERT: 6 115 GLU cc_start: 0.7330 (tt0) cc_final: 0.7091 (tt0) REVERT: 8 188 GLU cc_start: 0.7355 (OUTLIER) cc_final: 0.6964 (mt-10) REVERT: 9 186 ARG cc_start: 0.7124 (mtp180) cc_final: 0.6620 (mtp180) REVERT: a 63 GLU cc_start: 0.6827 (OUTLIER) cc_final: 0.6500 (mp0) REVERT: b 115 GLU cc_start: 0.7483 (tt0) cc_final: 0.7122 (tt0) REVERT: b 232 LYS cc_start: 0.7674 (tptm) cc_final: 0.7195 (tppt) REVERT: c 63 GLU cc_start: 0.6853 (OUTLIER) cc_final: 0.6399 (mp0) REVERT: c 186 ARG cc_start: 0.7099 (mtp180) cc_final: 0.6871 (mtm-85) REVERT: d 186 ARG cc_start: 0.7051 (mtp180) cc_final: 0.6732 (mtp180) REVERT: e 117 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.7305 (tt0) REVERT: f 60 ASP cc_start: 0.6914 (m-30) cc_final: 0.6674 (m-30) REVERT: g 186 ARG cc_start: 0.7149 (mtp180) cc_final: 0.6752 (mtm-85) REVERT: h 154 ARG cc_start: 0.7567 (mtt90) cc_final: 0.7345 (mtt90) REVERT: i 63 GLU cc_start: 0.6763 (OUTLIER) cc_final: 0.6517 (mp0) REVERT: i 186 ARG cc_start: 0.7194 (mtp180) cc_final: 0.6840 (mtm-85) REVERT: j 117 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.7312 (tt0) REVERT: k 60 ASP cc_start: 0.6840 (m-30) cc_final: 0.6610 (m-30) REVERT: l 186 ARG cc_start: 0.7144 (mtp180) cc_final: 0.6747 (mtm-85) REVERT: n 63 GLU cc_start: 0.6763 (OUTLIER) cc_final: 0.6499 (mp0) REVERT: n 186 ARG cc_start: 0.7195 (mtp180) cc_final: 0.6839 (mtm-85) REVERT: r 13 GLU cc_start: 0.7629 (tp30) cc_final: 0.7420 (mm-30) REVERT: r 192 ARG cc_start: 0.7851 (mpt-90) cc_final: 0.7591 (mtp180) REVERT: s 21 ASN cc_start: 0.8096 (m-40) cc_final: 0.7770 (m-40) REVERT: s 24 ARG cc_start: 0.7745 (ttm110) cc_final: 0.7501 (ttp80) REVERT: s 185 LYS cc_start: 0.7426 (mptp) cc_final: 0.7096 (mptt) REVERT: t 63 GLU cc_start: 0.7009 (OUTLIER) cc_final: 0.6447 (mp0) REVERT: t 232 LYS cc_start: 0.7601 (tptm) cc_final: 0.7264 (tppt) REVERT: u 110 LYS cc_start: 0.8684 (OUTLIER) cc_final: 0.8471 (mttt) REVERT: u 186 ARG cc_start: 0.7296 (mtp180) cc_final: 0.6884 (mtp85) REVERT: v 185 LYS cc_start: 0.7528 (mptp) cc_final: 0.7200 (mptt) REVERT: w 63 GLU cc_start: 0.6835 (OUTLIER) cc_final: 0.6528 (mp0) REVERT: w 121 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.7342 (mtt90) REVERT: w 186 ARG cc_start: 0.7360 (mtp180) cc_final: 0.6701 (mtp180) REVERT: x 63 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.6928 (mp0) outliers start: 270 outliers final: 111 residues processed: 1200 average time/residue: 2.2661 time to fit residues: 3624.8389 Evaluate side-chains 1143 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1002 time to evaluate : 11.016 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain B residue 63 GLU Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 188 GLU Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain H residue 63 GLU Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain I residue 179 ASN Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain J residue 138 LYS Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 235 VAL Chi-restraints excluded: chain M residue 63 GLU Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain N residue 110 LYS Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain N residue 257 LYS Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain O residue 188 GLU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain R residue 63 GLU Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain R residue 257 LYS Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain T residue 63 GLU Chi-restraints excluded: chain T residue 179 ASN Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain U residue 138 LYS Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain X residue 63 GLU Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain Y residue 179 ASN Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Z residue 17 GLN Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 2 residue 135 GLU Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 188 GLU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 6 residue 63 GLU Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain 8 residue 188 GLU Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain a residue 63 GLU Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 135 GLU Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 257 LYS Chi-restraints excluded: chain e residue 117 GLU Chi-restraints excluded: chain e residue 179 ASN Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain g residue 179 ASN Chi-restraints excluded: chain g residue 257 LYS Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain i residue 63 GLU Chi-restraints excluded: chain i residue 179 ASN Chi-restraints excluded: chain j residue 117 GLU Chi-restraints excluded: chain j residue 179 ASN Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain m residue 129 LYS Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain n residue 63 GLU Chi-restraints excluded: chain n residue 179 ASN Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain o residue 149 LEU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain q residue 17 GLN Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 188 GLU Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain r residue 179 ASN Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain t residue 63 GLU Chi-restraints excluded: chain t residue 149 LEU Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 188 GLU Chi-restraints excluded: chain u residue 110 LYS Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain u residue 190 CYS Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain w residue 63 GLU Chi-restraints excluded: chain w residue 121 ARG Chi-restraints excluded: chain w residue 179 ASN Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain x residue 63 GLU Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 179 ASN Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1207 optimal weight: 0.5980 chunk 823 optimal weight: 4.9990 chunk 21 optimal weight: 10.0000 chunk 1079 optimal weight: 7.9990 chunk 598 optimal weight: 2.9990 chunk 1237 optimal weight: 5.9990 chunk 1002 optimal weight: 3.9990 chunk 1 optimal weight: 2.9990 chunk 740 optimal weight: 6.9990 chunk 1301 optimal weight: 0.9990 chunk 365 optimal weight: 0.9980 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 249 ASN B 21 ASN B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN G 21 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN K 249 ASN L 21 ASN L 249 ASN N 249 ASN O 21 ASN O 249 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 249 ASN U 21 ASN V 21 ASN W 21 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 4 249 ASN 5 249 ASN 6 21 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 249 ASN a 249 ASN b 249 ASN c 249 ASN d 21 ASN e 21 ASN e 249 ASN f 21 ASN g 21 ASN h 21 ASN h 249 ASN i 21 ASN j 21 ASN j 249 ASN k 21 ASN l 21 ASN m 21 ASN m 249 ASN n 21 ASN o 21 ASN o 249 ASN q 21 ASN q 249 ASN r 249 ASN s 249 ASN t 249 ASN u 21 ASN u 249 ASN v 21 ASN v 249 ASN w 249 ASN x 249 ASN Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.2637 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 129060 Z= 0.199 Angle : 0.500 7.730 174480 Z= 0.254 Chirality : 0.043 0.139 19200 Planarity : 0.003 0.042 22200 Dihedral : 11.676 179.904 17169 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 4.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 1.94 % Allowed : 20.96 % Favored : 77.10 % 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: -1.08 (0.06), residues: 15300 helix: 0.85 (0.07), residues: 4860 sheet: -0.54 (0.08), residues: 3780 loop : -2.04 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP Y 67 HIS 0.002 0.000 HIS o 50 PHE 0.010 0.001 PHE 2 36 TYR 0.008 0.001 TYR V 227 ARG 0.008 0.000 ARG Y 186 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1375 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 263 poor density : 1112 time to evaluate : 11.106 Fit side-chains REVERT: D 188 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7068 (mt-10) REVERT: E 188 GLU cc_start: 0.7407 (OUTLIER) cc_final: 0.7001 (mt-10) REVERT: F 24 ARG cc_start: 0.7722 (ttm110) cc_final: 0.7452 (ttm110) REVERT: H 63 GLU cc_start: 0.6964 (OUTLIER) cc_final: 0.6492 (mp0) REVERT: H 203 GLU cc_start: 0.7227 (OUTLIER) cc_final: 0.6806 (mp0) REVERT: J 63 GLU cc_start: 0.6983 (OUTLIER) cc_final: 0.6525 (mp0) REVERT: J 186 ARG cc_start: 0.6974 (mtp180) cc_final: 0.6575 (mtp180) REVERT: J 235 VAL cc_start: 0.8984 (OUTLIER) cc_final: 0.8642 (p) REVERT: K 186 ARG cc_start: 0.7270 (mtp180) cc_final: 0.6816 (mtp180) REVERT: L 185 LYS cc_start: 0.7548 (mptp) cc_final: 0.7219 (mptt) REVERT: M 121 ARG cc_start: 0.8359 (OUTLIER) cc_final: 0.7383 (mtt90) REVERT: M 186 ARG cc_start: 0.7305 (mtp180) cc_final: 0.6650 (mtp180) REVERT: M 235 VAL cc_start: 0.9094 (OUTLIER) cc_final: 0.8767 (p) REVERT: N 63 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6921 (mp0) REVERT: N 185 LYS cc_start: 0.7222 (mptt) cc_final: 0.6896 (mppt) REVERT: N 203 GLU cc_start: 0.7251 (OUTLIER) cc_final: 0.7034 (mm-30) REVERT: O 63 GLU cc_start: 0.6968 (OUTLIER) cc_final: 0.6611 (mp0) REVERT: P 115 GLU cc_start: 0.7377 (tt0) cc_final: 0.6998 (tt0) REVERT: P 232 LYS cc_start: 0.7735 (tptm) cc_final: 0.7259 (tppt) REVERT: Q 63 GLU cc_start: 0.6903 (OUTLIER) cc_final: 0.6498 (mp0) REVERT: R 186 ARG cc_start: 0.7021 (mtp180) cc_final: 0.6657 (mtp180) REVERT: R 235 VAL cc_start: 0.8973 (OUTLIER) cc_final: 0.8669 (p) REVERT: U 63 GLU cc_start: 0.7004 (OUTLIER) cc_final: 0.6592 (mp0) REVERT: U 186 ARG cc_start: 0.6997 (mtp180) cc_final: 0.6565 (mtp180) REVERT: U 192 ARG cc_start: 0.7543 (mpt-90) cc_final: 0.7141 (mtp180) REVERT: U 235 VAL cc_start: 0.8964 (OUTLIER) cc_final: 0.8634 (p) REVERT: V 24 ARG cc_start: 0.7725 (ttm110) cc_final: 0.7461 (ttm110) REVERT: X 63 GLU cc_start: 0.6961 (OUTLIER) cc_final: 0.6541 (mp0) REVERT: X 203 GLU cc_start: 0.7221 (OUTLIER) cc_final: 0.6817 (mp0) REVERT: Z 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7553 (mtt90) REVERT: 0 13 GLU cc_start: 0.7503 (tp30) cc_final: 0.7267 (mm-30) REVERT: 0 192 ARG cc_start: 0.7762 (mpt-90) cc_final: 0.7510 (mtp180) REVERT: 1 21 ASN cc_start: 0.8092 (m-40) cc_final: 0.7745 (m-40) REVERT: 1 63 GLU cc_start: 0.7114 (OUTLIER) cc_final: 0.6723 (mp0) REVERT: 1 185 LYS cc_start: 0.7388 (mptp) cc_final: 0.6973 (mptt) REVERT: 1 186 ARG cc_start: 0.6487 (mtp180) cc_final: 0.6273 (mtp180) REVERT: 2 135 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7245 (tp30) REVERT: 2 232 LYS cc_start: 0.7713 (tptm) cc_final: 0.7413 (tptp) REVERT: 2 235 VAL cc_start: 0.8966 (OUTLIER) cc_final: 0.8674 (p) REVERT: 2 257 LYS cc_start: 0.8606 (OUTLIER) cc_final: 0.8405 (tptt) REVERT: 4 188 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.6921 (mt-10) REVERT: 4 203 GLU cc_start: 0.6649 (OUTLIER) cc_final: 0.6430 (mp0) REVERT: 6 115 GLU cc_start: 0.7333 (tt0) cc_final: 0.7102 (tt0) REVERT: 8 188 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.7083 (mt-10) REVERT: 9 186 ARG cc_start: 0.7070 (mtp180) cc_final: 0.6585 (mtp180) REVERT: b 115 GLU cc_start: 0.7374 (tt0) cc_final: 0.6997 (tt0) REVERT: b 232 LYS cc_start: 0.7679 (tptm) cc_final: 0.7214 (tppt) REVERT: c 63 GLU cc_start: 0.6895 (OUTLIER) cc_final: 0.6502 (mp0) REVERT: d 186 ARG cc_start: 0.7032 (mtp180) cc_final: 0.6711 (mtp180) REVERT: d 235 VAL cc_start: 0.8967 (OUTLIER) cc_final: 0.8669 (p) REVERT: e 204 ASP cc_start: 0.7068 (m-30) cc_final: 0.6767 (m-30) REVERT: f 60 ASP cc_start: 0.7011 (m-30) cc_final: 0.6676 (m-30) REVERT: g 24 ARG cc_start: 0.7693 (ttp80) cc_final: 0.7491 (ttp80) REVERT: g 186 ARG cc_start: 0.7134 (mtp180) cc_final: 0.6742 (mtm-85) REVERT: h 154 ARG cc_start: 0.7502 (mtt90) cc_final: 0.7262 (mtt90) REVERT: i 63 GLU cc_start: 0.6834 (OUTLIER) cc_final: 0.6610 (mp0) REVERT: i 149 LEU cc_start: 0.8373 (mt) cc_final: 0.8072 (mp) REVERT: i 186 ARG cc_start: 0.7215 (mtp180) cc_final: 0.6906 (mtm-85) REVERT: j 204 ASP cc_start: 0.7081 (m-30) cc_final: 0.6779 (m-30) REVERT: k 60 ASP cc_start: 0.6998 (m-30) cc_final: 0.6660 (m-30) REVERT: l 186 ARG cc_start: 0.7125 (mtp180) cc_final: 0.6738 (mtm-85) REVERT: n 63 GLU cc_start: 0.6849 (OUTLIER) cc_final: 0.6634 (mp0) REVERT: n 149 LEU cc_start: 0.8377 (mt) cc_final: 0.8077 (mp) REVERT: n 186 ARG cc_start: 0.7215 (mtp180) cc_final: 0.6903 (mtm-85) REVERT: o 232 LYS cc_start: 0.7747 (tptm) cc_final: 0.7438 (tptp) REVERT: o 235 VAL cc_start: 0.8968 (OUTLIER) cc_final: 0.8665 (p) REVERT: r 13 GLU cc_start: 0.7504 (tp30) cc_final: 0.7270 (mm-30) REVERT: r 192 ARG cc_start: 0.7754 (mpt-90) cc_final: 0.7504 (mtp180) REVERT: s 21 ASN cc_start: 0.8095 (m-40) cc_final: 0.7698 (m-40) REVERT: s 63 GLU cc_start: 0.7167 (OUTLIER) cc_final: 0.6775 (mp0) REVERT: s 185 LYS cc_start: 0.7383 (mptp) cc_final: 0.6970 (mptt) REVERT: u 186 ARG cc_start: 0.7284 (mtp180) cc_final: 0.6876 (mtp85) REVERT: w 121 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.7390 (mtt90) REVERT: w 186 ARG cc_start: 0.7307 (mtp180) cc_final: 0.6674 (mtp180) REVERT: w 235 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8762 (p) REVERT: x 185 LYS cc_start: 0.7216 (mptt) cc_final: 0.6902 (mppt) outliers start: 263 outliers final: 140 residues processed: 1265 average time/residue: 2.1753 time to fit residues: 3706.0205 Evaluate side-chains 1229 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1057 time to evaluate : 10.960 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain B residue 235 VAL Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 190 CYS Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 188 GLU Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain H residue 63 GLU Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 235 VAL Chi-restraints excluded: chain I residue 179 ASN Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain J residue 63 GLU Chi-restraints excluded: chain J residue 138 LYS Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 179 ASN Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain N residue 63 GLU Chi-restraints excluded: chain N residue 110 LYS Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain Q residue 199 THR Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain T residue 179 ASN Chi-restraints excluded: chain U residue 63 GLU Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain U residue 235 VAL Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain X residue 63 GLU Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain Y residue 179 ASN Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Z residue 17 GLN Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 1 residue 63 GLU Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 2 residue 135 GLU Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 2 residue 257 LYS Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 115 GLU Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 188 GLU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 203 GLU Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 6 residue 146 LYS Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 6 residue 235 VAL Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain 8 residue 188 GLU Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 9 residue 83 THR Chi-restraints excluded: chain 9 residue 149 LEU Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 135 GLU Chi-restraints excluded: chain c residue 199 THR Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain e residue 179 ASN Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 179 ASN Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain h residue 233 ASP Chi-restraints excluded: chain i residue 46 GLU Chi-restraints excluded: chain i residue 63 GLU Chi-restraints excluded: chain i residue 179 ASN Chi-restraints excluded: chain j residue 179 ASN Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain k residue 235 VAL Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain m residue 129 LYS Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain n residue 46 GLU Chi-restraints excluded: chain n residue 63 GLU Chi-restraints excluded: chain n residue 179 ASN Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain o residue 235 VAL Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 115 GLU Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain q residue 17 GLN Chi-restraints excluded: chain q residue 37 VAL Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain r residue 179 ASN Chi-restraints excluded: chain s residue 63 GLU Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 149 LEU Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain u residue 190 CYS Chi-restraints excluded: chain w residue 121 ARG Chi-restraints excluded: chain w residue 179 ASN Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 179 ASN Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 487 optimal weight: 3.9990 chunk 1305 optimal weight: 9.9990 chunk 286 optimal weight: 3.9990 chunk 851 optimal weight: 1.9990 chunk 357 optimal weight: 7.9990 chunk 1451 optimal weight: 0.6980 chunk 1204 optimal weight: 4.9990 chunk 671 optimal weight: 9.9990 chunk 120 optimal weight: 5.9990 chunk 480 optimal weight: 7.9990 chunk 761 optimal weight: 10.0000 overall best weight: 3.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 249 ASN B 21 ASN B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN F 249 ASN G 21 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN K 21 ASN K 249 ASN L 21 ASN L 249 ASN M 249 ASN O 21 ASN O 249 ASN P 21 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 21 ASN T 249 ASN U 21 ASN V 21 ASN V 249 ASN W 21 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 3 21 ASN 4 249 ASN 5 249 ASN 6 21 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 249 ASN a 249 ASN b 21 ASN b 249 ASN c 249 ASN e 21 ASN e 249 ASN f 21 ASN g 21 ASN h 249 ASN ** i 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 21 ASN j 21 ASN j 249 ASN k 21 ASN l 21 ASN m 249 ASN ** n 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 21 ASN o 21 ASN o 249 ASN p 21 ASN q 21 ASN q 249 ASN r 249 ASN s 249 ASN t 21 ASN t 249 ASN u 249 ASN v 21 ASN v 249 ASN w 249 ASN x 249 ASN Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.2529 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 129060 Z= 0.318 Angle : 0.586 7.627 174480 Z= 0.294 Chirality : 0.046 0.141 19200 Planarity : 0.003 0.047 22200 Dihedral : 11.748 179.927 17169 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 4.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 2.71 % Allowed : 20.98 % Favored : 76.31 % 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: -1.10 (0.06), residues: 15300 helix: 0.78 (0.07), residues: 4860 sheet: -0.50 (0.08), residues: 3780 loop : -2.04 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP Y 67 HIS 0.002 0.001 HIS 2 50 PHE 0.013 0.002 PHE 2 36 TYR 0.011 0.001 TYR 0 227 ARG 0.009 0.000 ARG f 186 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1395 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1027 time to evaluate : 11.193 Fit side-chains REVERT: A 63 GLU cc_start: 0.6900 (OUTLIER) cc_final: 0.6672 (mp0) REVERT: B 63 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.6620 (mp0) REVERT: C 63 GLU cc_start: 0.7104 (OUTLIER) cc_final: 0.6795 (mp0) REVERT: D 188 GLU cc_start: 0.7407 (OUTLIER) cc_final: 0.7111 (mt-10) REVERT: E 188 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.7006 (mt-10) REVERT: E 235 VAL cc_start: 0.9095 (OUTLIER) cc_final: 0.8610 (p) REVERT: F 24 ARG cc_start: 0.7695 (ttm110) cc_final: 0.7454 (ttm110) REVERT: G 63 GLU cc_start: 0.7183 (OUTLIER) cc_final: 0.6855 (mp0) REVERT: H 63 GLU cc_start: 0.6984 (OUTLIER) cc_final: 0.6502 (mp0) REVERT: I 63 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.6613 (mp0) REVERT: J 63 GLU cc_start: 0.6969 (OUTLIER) cc_final: 0.6536 (mp0) REVERT: J 186 ARG cc_start: 0.7066 (mtp180) cc_final: 0.6620 (mtp180) REVERT: K 186 ARG cc_start: 0.7369 (mtp180) cc_final: 0.6908 (mtp85) REVERT: K 204 ASP cc_start: 0.7213 (m-30) cc_final: 0.6828 (m-30) REVERT: L 185 LYS cc_start: 0.7556 (mptp) cc_final: 0.7252 (mptt) REVERT: M 63 GLU cc_start: 0.6799 (OUTLIER) cc_final: 0.6481 (mp0) REVERT: M 121 ARG cc_start: 0.8362 (OUTLIER) cc_final: 0.7313 (mtt90) REVERT: M 186 ARG cc_start: 0.7389 (mtp180) cc_final: 0.6703 (mtp180) REVERT: N 63 GLU cc_start: 0.7249 (OUTLIER) cc_final: 0.6929 (mp0) REVERT: N 203 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.7105 (mm-30) REVERT: O 63 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6584 (mp0) REVERT: P 115 GLU cc_start: 0.7625 (tt0) cc_final: 0.7309 (tt0) REVERT: P 232 LYS cc_start: 0.7770 (tptm) cc_final: 0.7299 (tppt) REVERT: Q 63 GLU cc_start: 0.6903 (OUTLIER) cc_final: 0.6423 (mp0) REVERT: R 186 ARG cc_start: 0.7061 (mtp180) cc_final: 0.6721 (mtp180) REVERT: T 63 GLU cc_start: 0.6954 (OUTLIER) cc_final: 0.6676 (mp0) REVERT: U 63 GLU cc_start: 0.6963 (OUTLIER) cc_final: 0.6564 (mp0) REVERT: U 186 ARG cc_start: 0.7069 (mtp180) cc_final: 0.6626 (mtp180) REVERT: U 192 ARG cc_start: 0.7519 (mpt-90) cc_final: 0.6999 (mtp180) REVERT: V 24 ARG cc_start: 0.7702 (ttm110) cc_final: 0.7460 (ttm110) REVERT: W 63 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6853 (mp0) REVERT: X 63 GLU cc_start: 0.6956 (OUTLIER) cc_final: 0.6528 (mp0) REVERT: Y 63 GLU cc_start: 0.7108 (OUTLIER) cc_final: 0.6629 (mp0) REVERT: 0 192 ARG cc_start: 0.7753 (mpt-90) cc_final: 0.7475 (mtp180) REVERT: 1 21 ASN cc_start: 0.8119 (m-40) cc_final: 0.7841 (m-40) REVERT: 1 63 GLU cc_start: 0.7159 (OUTLIER) cc_final: 0.6755 (mp0) REVERT: 1 185 LYS cc_start: 0.7406 (mptp) cc_final: 0.6968 (mptt) REVERT: 2 63 GLU cc_start: 0.7070 (OUTLIER) cc_final: 0.6610 (mp0) REVERT: 2 235 VAL cc_start: 0.9066 (OUTLIER) cc_final: 0.8621 (p) REVERT: 2 257 LYS cc_start: 0.8555 (OUTLIER) cc_final: 0.8272 (tptt) REVERT: 3 63 GLU cc_start: 0.6838 (OUTLIER) cc_final: 0.6378 (mp0) REVERT: 4 188 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.6854 (mt-10) REVERT: 4 203 GLU cc_start: 0.6562 (OUTLIER) cc_final: 0.6319 (mp0) REVERT: 4 235 VAL cc_start: 0.9073 (OUTLIER) cc_final: 0.8599 (p) REVERT: 5 63 GLU cc_start: 0.6909 (OUTLIER) cc_final: 0.6680 (mp0) REVERT: 5 188 GLU cc_start: 0.7306 (OUTLIER) cc_final: 0.7005 (mt-10) REVERT: 6 63 GLU cc_start: 0.7054 (OUTLIER) cc_final: 0.6628 (mp0) REVERT: 7 63 GLU cc_start: 0.7079 (OUTLIER) cc_final: 0.6778 (mp0) REVERT: 8 188 GLU cc_start: 0.7406 (OUTLIER) cc_final: 0.7104 (mt-10) REVERT: 9 186 ARG cc_start: 0.7029 (mtp180) cc_final: 0.6510 (mtp180) REVERT: a 63 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6691 (mp0) REVERT: b 115 GLU cc_start: 0.7623 (tt0) cc_final: 0.7311 (tt0) REVERT: b 232 LYS cc_start: 0.7702 (tptm) cc_final: 0.7239 (tppt) REVERT: c 63 GLU cc_start: 0.6869 (OUTLIER) cc_final: 0.6370 (mp0) REVERT: d 186 ARG cc_start: 0.7096 (mtp180) cc_final: 0.6874 (mtp180) REVERT: e 28 LYS cc_start: 0.8135 (OUTLIER) cc_final: 0.7895 (ttpm) REVERT: e 204 ASP cc_start: 0.7149 (m-30) cc_final: 0.6878 (m-30) REVERT: f 60 ASP cc_start: 0.7016 (m-30) cc_final: 0.6764 (m-30) REVERT: g 186 ARG cc_start: 0.7092 (mtp180) cc_final: 0.6718 (mtm-85) REVERT: g 235 VAL cc_start: 0.9052 (OUTLIER) cc_final: 0.8570 (p) REVERT: h 154 ARG cc_start: 0.7581 (mtt90) cc_final: 0.7381 (mtt90) REVERT: i 63 GLU cc_start: 0.6791 (OUTLIER) cc_final: 0.6543 (mp0) REVERT: i 186 ARG cc_start: 0.7216 (mtp180) cc_final: 0.6938 (mtm-85) REVERT: j 28 LYS cc_start: 0.8130 (OUTLIER) cc_final: 0.7901 (ttpm) REVERT: j 204 ASP cc_start: 0.7165 (m-30) cc_final: 0.6888 (m-30) REVERT: k 60 ASP cc_start: 0.7001 (m-30) cc_final: 0.6746 (m-30) REVERT: l 186 ARG cc_start: 0.7097 (mtp180) cc_final: 0.6716 (mtm-85) REVERT: l 235 VAL cc_start: 0.9060 (OUTLIER) cc_final: 0.8562 (p) REVERT: n 63 GLU cc_start: 0.6795 (OUTLIER) cc_final: 0.6559 (mp0) REVERT: n 186 ARG cc_start: 0.7218 (mtp180) cc_final: 0.6936 (mtm-85) REVERT: o 63 GLU cc_start: 0.7060 (OUTLIER) cc_final: 0.6607 (mp0) REVERT: p 63 GLU cc_start: 0.6837 (OUTLIER) cc_final: 0.6369 (mp0) REVERT: r 192 ARG cc_start: 0.7751 (mpt-90) cc_final: 0.7476 (mtp180) REVERT: s 21 ASN cc_start: 0.8120 (m-40) cc_final: 0.7843 (m-40) REVERT: s 63 GLU cc_start: 0.7201 (OUTLIER) cc_final: 0.6781 (mp0) REVERT: s 185 LYS cc_start: 0.7390 (mptp) cc_final: 0.6957 (mptt) REVERT: t 60 ASP cc_start: 0.6885 (m-30) cc_final: 0.6655 (m-30) REVERT: t 63 GLU cc_start: 0.7015 (OUTLIER) cc_final: 0.6445 (mp0) REVERT: u 186 ARG cc_start: 0.7333 (mtp180) cc_final: 0.6888 (mtp85) REVERT: u 204 ASP cc_start: 0.7213 (m-30) cc_final: 0.6812 (m-30) REVERT: w 63 GLU cc_start: 0.6863 (OUTLIER) cc_final: 0.6538 (mp0) REVERT: w 121 ARG cc_start: 0.8360 (OUTLIER) cc_final: 0.7335 (mtt90) REVERT: w 186 ARG cc_start: 0.7388 (mtp180) cc_final: 0.6720 (mtp180) REVERT: w 188 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.7229 (mt-10) REVERT: x 63 GLU cc_start: 0.7240 (OUTLIER) cc_final: 0.6903 (mp0) outliers start: 368 outliers final: 212 residues processed: 1274 average time/residue: 2.2531 time to fit residues: 3848.4156 Evaluate side-chains 1247 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 985 time to evaluate : 11.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain B residue 63 GLU Chi-restraints excluded: chain B residue 83 THR Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain B residue 235 VAL Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 190 CYS Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 188 GLU Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 242 THR Chi-restraints excluded: chain F residue 46 GLU Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain H residue 63 GLU Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 135 GLU Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 235 VAL Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 63 GLU Chi-restraints excluded: chain J residue 138 LYS Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 179 ASN Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 235 VAL Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain M residue 63 GLU Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain N residue 63 GLU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 110 LYS Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain R residue 135 GLU Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain T residue 63 GLU Chi-restraints excluded: chain T residue 179 ASN Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 63 GLU Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain U residue 235 VAL Chi-restraints excluded: chain V residue 46 GLU Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain W residue 63 GLU Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain X residue 63 GLU Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 135 GLU Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Z residue 17 GLN Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 188 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 244 THR Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 1 residue 37 VAL Chi-restraints excluded: chain 1 residue 63 GLU Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 2 residue 63 GLU Chi-restraints excluded: chain 2 residue 135 GLU Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 2 residue 257 LYS Chi-restraints excluded: chain 3 residue 63 GLU Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 188 GLU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 203 GLU Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 242 THR Chi-restraints excluded: chain 5 residue 63 GLU Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 5 residue 188 GLU Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 63 GLU Chi-restraints excluded: chain 6 residue 83 THR Chi-restraints excluded: chain 6 residue 146 LYS Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 6 residue 235 VAL Chi-restraints excluded: chain 6 residue 244 THR Chi-restraints excluded: chain 7 residue 63 GLU Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain 8 residue 188 GLU Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 9 residue 83 THR Chi-restraints excluded: chain 9 residue 149 LEU Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 63 GLU Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 135 GLU Chi-restraints excluded: chain c residue 190 CYS Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 179 ASN Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 206 LEU Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 179 ASN Chi-restraints excluded: chain g residue 235 VAL Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain i residue 37 VAL Chi-restraints excluded: chain i residue 46 GLU Chi-restraints excluded: chain i residue 63 GLU Chi-restraints excluded: chain i residue 179 ASN Chi-restraints excluded: chain i residue 235 VAL Chi-restraints excluded: chain i residue 244 THR Chi-restraints excluded: chain j residue 28 LYS Chi-restraints excluded: chain j residue 179 ASN Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain k residue 206 LEU Chi-restraints excluded: chain k residue 235 VAL Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 129 LYS Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain m residue 235 VAL Chi-restraints excluded: chain n residue 37 VAL Chi-restraints excluded: chain n residue 46 GLU Chi-restraints excluded: chain n residue 63 GLU Chi-restraints excluded: chain n residue 179 ASN Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 244 THR Chi-restraints excluded: chain o residue 63 GLU Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain o residue 235 VAL Chi-restraints excluded: chain p residue 63 GLU Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain q residue 17 GLN Chi-restraints excluded: chain q residue 37 VAL Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 188 GLU Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain q residue 235 VAL Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain r residue 83 THR Chi-restraints excluded: chain r residue 179 ASN Chi-restraints excluded: chain s residue 37 VAL Chi-restraints excluded: chain s residue 63 GLU Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 63 GLU Chi-restraints excluded: chain t residue 149 LEU Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain u residue 190 CYS Chi-restraints excluded: chain u residue 235 VAL Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain v residue 188 GLU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 244 THR Chi-restraints excluded: chain w residue 63 GLU Chi-restraints excluded: chain w residue 121 ARG Chi-restraints excluded: chain w residue 179 ASN Chi-restraints excluded: chain w residue 188 GLU Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 63 GLU Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 179 ASN Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1399 optimal weight: 1.9990 chunk 163 optimal weight: 0.6980 chunk 826 optimal weight: 1.9990 chunk 1059 optimal weight: 7.9990 chunk 821 optimal weight: 7.9990 chunk 1221 optimal weight: 7.9990 chunk 810 optimal weight: 1.9990 chunk 1445 optimal weight: 7.9990 chunk 904 optimal weight: 8.9990 chunk 881 optimal weight: 2.9990 chunk 667 optimal weight: 0.9990 overall best weight: 1.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN F 249 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN K 249 ASN L 21 ASN L 249 ASN M 249 ASN O 21 ASN O 249 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 249 ASN U 21 ASN U 249 ASN V 21 ASN V 249 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 4 249 ASN 5 249 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 249 ASN a 249 ASN b 249 ASN c 249 ASN e 249 ASN f 21 ASN g 21 ASN h 249 ASN i 21 ASN j 249 ASN k 21 ASN l 21 ASN m 249 ASN n 21 ASN o 21 ASN o 249 ASN q 21 ASN q 249 ASN r 249 ASN s 249 ASN t 249 ASN u 249 ASN v 21 ASN v 249 ASN w 249 ASN Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.2742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 129060 Z= 0.187 Angle : 0.494 6.459 174480 Z= 0.250 Chirality : 0.043 0.140 19200 Planarity : 0.003 0.043 22200 Dihedral : 11.583 179.619 17169 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 4.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 2.15 % Allowed : 21.57 % Favored : 76.28 % 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: -0.73 (0.06), residues: 15300 helix: 1.21 (0.07), residues: 4860 sheet: -0.37 (0.08), residues: 3780 loop : -1.86 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP Y 67 HIS 0.002 0.001 HIS B 50 PHE 0.010 0.001 PHE 2 36 TYR 0.007 0.001 TYR V 227 ARG 0.009 0.000 ARG I 186 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1408 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1117 time to evaluate : 11.255 Fit side-chains REVERT: A 235 VAL cc_start: 0.8913 (OUTLIER) cc_final: 0.8497 (p) REVERT: C 188 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7182 (mt-10) REVERT: D 188 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.7139 (mt-10) REVERT: E 188 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.7015 (mt-10) REVERT: F 24 ARG cc_start: 0.7713 (ttm110) cc_final: 0.7424 (ttm110) REVERT: H 63 GLU cc_start: 0.6961 (OUTLIER) cc_final: 0.6470 (mp0) REVERT: H 203 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6771 (mp0) REVERT: J 63 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6613 (mp0) REVERT: J 135 GLU cc_start: 0.6802 (tp30) cc_final: 0.6554 (tp30) REVERT: J 186 ARG cc_start: 0.7018 (mtp180) cc_final: 0.6597 (mtp180) REVERT: J 235 VAL cc_start: 0.8891 (OUTLIER) cc_final: 0.8572 (p) REVERT: K 186 ARG cc_start: 0.7317 (mtp180) cc_final: 0.6864 (mtp180) REVERT: M 121 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7345 (mtt90) REVERT: M 186 ARG cc_start: 0.7325 (mtp180) cc_final: 0.6724 (mtp180) REVERT: M 188 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7257 (mt-10) REVERT: M 235 VAL cc_start: 0.8971 (OUTLIER) cc_final: 0.8709 (p) REVERT: N 63 GLU cc_start: 0.7202 (OUTLIER) cc_final: 0.6874 (mp0) REVERT: N 203 GLU cc_start: 0.7256 (OUTLIER) cc_final: 0.7046 (mm-30) REVERT: O 63 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.6582 (mp0) REVERT: P 115 GLU cc_start: 0.7358 (tt0) cc_final: 0.6985 (tt0) REVERT: P 232 LYS cc_start: 0.7727 (tptm) cc_final: 0.7280 (tppt) REVERT: Q 63 GLU cc_start: 0.6869 (OUTLIER) cc_final: 0.6442 (mp0) REVERT: R 186 ARG cc_start: 0.7059 (mtp180) cc_final: 0.6714 (mtp180) REVERT: R 235 VAL cc_start: 0.8822 (OUTLIER) cc_final: 0.8541 (p) REVERT: U 63 GLU cc_start: 0.6974 (OUTLIER) cc_final: 0.6591 (mp0) REVERT: U 135 GLU cc_start: 0.6687 (tp30) cc_final: 0.6465 (tp30) REVERT: U 186 ARG cc_start: 0.7041 (mtp180) cc_final: 0.6741 (mtp180) REVERT: U 192 ARG cc_start: 0.7559 (mpt-90) cc_final: 0.7032 (mtp180) REVERT: U 235 VAL cc_start: 0.8892 (OUTLIER) cc_final: 0.8570 (p) REVERT: V 24 ARG cc_start: 0.7715 (ttm110) cc_final: 0.7431 (ttm110) REVERT: X 63 GLU cc_start: 0.6932 (OUTLIER) cc_final: 0.6516 (mp0) REVERT: X 203 GLU cc_start: 0.7196 (OUTLIER) cc_final: 0.6816 (mp0) REVERT: Z 232 LYS cc_start: 0.7752 (tptm) cc_final: 0.7447 (tppt) REVERT: 0 192 ARG cc_start: 0.7751 (mpt-90) cc_final: 0.7509 (mtp180) REVERT: 1 18 GLU cc_start: 0.6841 (OUTLIER) cc_final: 0.6418 (tt0) REVERT: 1 21 ASN cc_start: 0.8081 (m-40) cc_final: 0.7704 (m-40) REVERT: 1 185 LYS cc_start: 0.7390 (mptp) cc_final: 0.6990 (mptt) REVERT: 2 135 GLU cc_start: 0.7469 (OUTLIER) cc_final: 0.7258 (tp30) REVERT: 2 232 LYS cc_start: 0.7647 (tptm) cc_final: 0.7344 (tptp) REVERT: 2 235 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8576 (p) REVERT: 4 188 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.7138 (mt-10) REVERT: 5 188 GLU cc_start: 0.7241 (OUTLIER) cc_final: 0.6966 (mt-10) REVERT: 7 188 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7187 (mt-10) REVERT: 8 188 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7102 (mt-10) REVERT: 9 186 ARG cc_start: 0.6995 (mtp180) cc_final: 0.6463 (mtp180) REVERT: b 115 GLU cc_start: 0.7379 (tt0) cc_final: 0.6996 (tt0) REVERT: b 232 LYS cc_start: 0.7662 (tptm) cc_final: 0.7221 (tppt) REVERT: c 63 GLU cc_start: 0.6785 (OUTLIER) cc_final: 0.6381 (mp0) REVERT: d 186 ARG cc_start: 0.7065 (mtp180) cc_final: 0.6819 (mtp180) REVERT: d 235 VAL cc_start: 0.8819 (OUTLIER) cc_final: 0.8541 (p) REVERT: e 204 ASP cc_start: 0.6994 (m-30) cc_final: 0.6706 (m-30) REVERT: f 60 ASP cc_start: 0.7088 (m-30) cc_final: 0.6742 (m-30) REVERT: f 140 GLU cc_start: 0.7256 (mm-30) cc_final: 0.6839 (mm-30) REVERT: f 186 ARG cc_start: 0.6360 (mtp180) cc_final: 0.6128 (mtp85) REVERT: g 186 ARG cc_start: 0.7066 (mtp180) cc_final: 0.6692 (mtm-85) REVERT: g 235 VAL cc_start: 0.8929 (OUTLIER) cc_final: 0.8607 (p) REVERT: h 154 ARG cc_start: 0.7518 (mtt90) cc_final: 0.7238 (mtt90) REVERT: i 63 GLU cc_start: 0.6835 (OUTLIER) cc_final: 0.6607 (mp0) REVERT: i 149 LEU cc_start: 0.8408 (mt) cc_final: 0.8056 (mp) REVERT: i 186 ARG cc_start: 0.7168 (mtp180) cc_final: 0.6926 (mtm-85) REVERT: j 204 ASP cc_start: 0.7005 (m-30) cc_final: 0.6715 (m-30) REVERT: k 60 ASP cc_start: 0.7069 (m-30) cc_final: 0.6705 (m-30) REVERT: k 186 ARG cc_start: 0.6351 (mtp180) cc_final: 0.6109 (mtp85) REVERT: l 186 ARG cc_start: 0.7060 (mtp180) cc_final: 0.6686 (mtm-85) REVERT: l 235 VAL cc_start: 0.8931 (OUTLIER) cc_final: 0.8591 (p) REVERT: m 154 ARG cc_start: 0.7654 (mtt180) cc_final: 0.7397 (mtt180) REVERT: n 63 GLU cc_start: 0.6858 (OUTLIER) cc_final: 0.6628 (mp0) REVERT: n 149 LEU cc_start: 0.8409 (mt) cc_final: 0.8059 (mp) REVERT: n 186 ARG cc_start: 0.7165 (mtp180) cc_final: 0.6926 (mtm-85) REVERT: o 232 LYS cc_start: 0.7677 (tptm) cc_final: 0.7364 (tptp) REVERT: o 235 VAL cc_start: 0.8840 (OUTLIER) cc_final: 0.8559 (p) REVERT: q 232 LYS cc_start: 0.7762 (tptm) cc_final: 0.7449 (tppt) REVERT: r 192 ARG cc_start: 0.7753 (mpt-90) cc_final: 0.7507 (mtp180) REVERT: s 21 ASN cc_start: 0.8090 (m-40) cc_final: 0.7784 (m-40) REVERT: s 24 ARG cc_start: 0.7729 (ttp80) cc_final: 0.7459 (ttp80) REVERT: s 185 LYS cc_start: 0.7368 (mptp) cc_final: 0.6966 (mptt) REVERT: u 186 ARG cc_start: 0.7306 (mtp180) cc_final: 0.6862 (mtp180) REVERT: v 185 LYS cc_start: 0.7524 (mppt) cc_final: 0.6960 (mppt) REVERT: v 188 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.7058 (mt-10) REVERT: w 121 ARG cc_start: 0.8344 (OUTLIER) cc_final: 0.7343 (mtt90) REVERT: w 186 ARG cc_start: 0.7350 (mtp180) cc_final: 0.6735 (mtp180) REVERT: w 235 VAL cc_start: 0.8964 (OUTLIER) cc_final: 0.8704 (p) REVERT: x 63 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.6881 (mp0) outliers start: 291 outliers final: 183 residues processed: 1303 average time/residue: 2.1377 time to fit residues: 3779.5011 Evaluate side-chains 1267 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1046 time to evaluate : 10.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain B residue 235 VAL Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain C residue 188 GLU Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 190 CYS Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 188 GLU Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain H residue 63 GLU Chi-restraints excluded: chain H residue 135 GLU Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 235 VAL Chi-restraints excluded: chain I residue 179 ASN Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 242 THR Chi-restraints excluded: chain J residue 63 GLU Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 179 ASN Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 235 VAL Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain N residue 63 GLU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 110 LYS Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain N residue 235 VAL Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain Q residue 199 THR Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain T residue 129 LYS Chi-restraints excluded: chain T residue 179 ASN Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain U residue 63 GLU Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain U residue 235 VAL Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain X residue 63 GLU Chi-restraints excluded: chain X residue 135 GLU Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain Y residue 179 ASN Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 242 THR Chi-restraints excluded: chain Z residue 17 GLN Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 188 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 244 THR Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 1 residue 18 GLU Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 2 residue 135 GLU Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 2 residue 244 THR Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 188 GLU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 5 residue 188 GLU Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 6 residue 146 LYS Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 6 residue 235 VAL Chi-restraints excluded: chain 6 residue 244 THR Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 7 residue 188 GLU Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain 8 residue 188 GLU Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 9 residue 83 THR Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain a residue 129 LYS Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 135 GLU Chi-restraints excluded: chain c residue 199 THR Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain e residue 179 ASN Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 206 LEU Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 179 ASN Chi-restraints excluded: chain g residue 235 VAL Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain i residue 46 GLU Chi-restraints excluded: chain i residue 63 GLU Chi-restraints excluded: chain i residue 129 LYS Chi-restraints excluded: chain i residue 179 ASN Chi-restraints excluded: chain i residue 235 VAL Chi-restraints excluded: chain j residue 179 ASN Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain k residue 206 LEU Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 129 LYS Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain n residue 46 GLU Chi-restraints excluded: chain n residue 63 GLU Chi-restraints excluded: chain n residue 129 LYS Chi-restraints excluded: chain n residue 179 ASN Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain o residue 235 VAL Chi-restraints excluded: chain o residue 244 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain q residue 17 GLN Chi-restraints excluded: chain q residue 37 VAL Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 188 GLU Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain r residue 83 THR Chi-restraints excluded: chain r residue 179 ASN Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 149 LEU Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain u residue 190 CYS Chi-restraints excluded: chain u residue 235 VAL Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain v residue 188 GLU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 244 THR Chi-restraints excluded: chain w residue 121 ARG Chi-restraints excluded: chain w residue 179 ASN Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 63 GLU Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 179 ASN Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 894 optimal weight: 4.9990 chunk 577 optimal weight: 2.9990 chunk 863 optimal weight: 2.9990 chunk 435 optimal weight: 2.9990 chunk 284 optimal weight: 0.4980 chunk 280 optimal weight: 6.9990 chunk 919 optimal weight: 4.9990 chunk 984 optimal weight: 4.9990 chunk 714 optimal weight: 20.0000 chunk 134 optimal weight: 3.9990 chunk 1136 optimal weight: 4.9990 overall best weight: 2.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 249 ASN B 21 ASN B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN F 249 ASN G 21 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN J 249 ASN K 249 ASN L 21 ASN L 249 ASN M 249 ASN O 21 ASN O 249 ASN P 21 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 249 ASN U 21 ASN U 249 ASN V 21 ASN V 249 ASN W 21 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 4 249 ASN 5 249 ASN 6 21 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 249 ASN a 21 ASN a 249 ASN b 21 ASN b 249 ASN c 249 ASN e 21 ASN e 249 ASN f 21 ASN g 21 ASN h 249 ASN ** i 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 21 ASN j 21 ASN j 249 ASN k 21 ASN l 21 ASN m 249 ASN ** n 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 21 ASN o 21 ASN o 249 ASN q 21 ASN q 249 ASN r 249 ASN s 249 ASN t 21 ASN t 249 ASN u 21 ASN u 249 ASN v 21 ASN v 249 ASN w 249 ASN x 249 ASN Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8207 moved from start: 0.2644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 129060 Z= 0.281 Angle : 0.559 6.941 174480 Z= 0.281 Chirality : 0.045 0.143 19200 Planarity : 0.003 0.043 22200 Dihedral : 11.653 179.945 17169 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 4.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 2.41 % Allowed : 21.42 % Favored : 76.17 % 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: -0.79 (0.06), residues: 15300 helix: 1.12 (0.07), residues: 4860 sheet: -0.35 (0.08), residues: 3780 loop : -1.90 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP Y 67 HIS 0.002 0.001 HIS o 50 PHE 0.013 0.001 PHE o 36 TYR 0.010 0.001 TYR r 227 ARG 0.008 0.000 ARG I 186 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1343 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1016 time to evaluate : 11.244 Fit side-chains REVERT: B 188 GLU cc_start: 0.7256 (OUTLIER) cc_final: 0.6933 (mt-10) REVERT: C 63 GLU cc_start: 0.7005 (OUTLIER) cc_final: 0.6712 (mp0) REVERT: C 188 GLU cc_start: 0.7536 (OUTLIER) cc_final: 0.7167 (mt-10) REVERT: D 188 GLU cc_start: 0.7399 (OUTLIER) cc_final: 0.7022 (mt-10) REVERT: E 188 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.7180 (mt-10) REVERT: E 235 VAL cc_start: 0.9043 (OUTLIER) cc_final: 0.8620 (p) REVERT: F 24 ARG cc_start: 0.7705 (ttm110) cc_final: 0.7444 (ttm110) REVERT: G 63 GLU cc_start: 0.7197 (OUTLIER) cc_final: 0.6881 (mp0) REVERT: G 228 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7567 (tt0) REVERT: H 63 GLU cc_start: 0.6983 (OUTLIER) cc_final: 0.6472 (mp0) REVERT: J 63 GLU cc_start: 0.6994 (OUTLIER) cc_final: 0.6601 (mp0) REVERT: J 135 GLU cc_start: 0.6741 (tp30) cc_final: 0.6517 (tp30) REVERT: J 186 ARG cc_start: 0.7060 (mtp180) cc_final: 0.6615 (mtp180) REVERT: K 186 ARG cc_start: 0.7353 (mtp180) cc_final: 0.6884 (mtp180) REVERT: K 204 ASP cc_start: 0.7213 (m-30) cc_final: 0.6811 (m-30) REVERT: L 63 GLU cc_start: 0.7024 (OUTLIER) cc_final: 0.6511 (mp0) REVERT: L 185 LYS cc_start: 0.7535 (mppt) cc_final: 0.6996 (mppt) REVERT: M 63 GLU cc_start: 0.6800 (OUTLIER) cc_final: 0.6472 (mp0) REVERT: M 121 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.7326 (mtt90) REVERT: M 186 ARG cc_start: 0.7376 (mtp180) cc_final: 0.6741 (mtp180) REVERT: M 188 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7205 (mt-10) REVERT: M 235 VAL cc_start: 0.9050 (OUTLIER) cc_final: 0.8675 (p) REVERT: N 63 GLU cc_start: 0.7183 (OUTLIER) cc_final: 0.6884 (mp0) REVERT: N 203 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.7106 (mm-30) REVERT: O 63 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6584 (mp0) REVERT: P 115 GLU cc_start: 0.7549 (tt0) cc_final: 0.7212 (tt0) REVERT: P 232 LYS cc_start: 0.7746 (tptm) cc_final: 0.7280 (tppt) REVERT: Q 63 GLU cc_start: 0.6899 (OUTLIER) cc_final: 0.6421 (mp0) REVERT: R 135 GLU cc_start: 0.7035 (tp30) cc_final: 0.6811 (tp30) REVERT: R 186 ARG cc_start: 0.7087 (mtp180) cc_final: 0.6836 (mtp180) REVERT: R 235 VAL cc_start: 0.8885 (OUTLIER) cc_final: 0.8542 (p) REVERT: T 63 GLU cc_start: 0.6832 (OUTLIER) cc_final: 0.6565 (mp0) REVERT: U 63 GLU cc_start: 0.6975 (OUTLIER) cc_final: 0.6589 (mp0) REVERT: U 186 ARG cc_start: 0.7202 (mtp180) cc_final: 0.6757 (mtp180) REVERT: U 192 ARG cc_start: 0.7530 (mpt-90) cc_final: 0.6991 (mtp180) REVERT: V 24 ARG cc_start: 0.7710 (ttm110) cc_final: 0.7452 (ttm110) REVERT: W 63 GLU cc_start: 0.7188 (OUTLIER) cc_final: 0.6866 (mp0) REVERT: X 63 GLU cc_start: 0.6939 (OUTLIER) cc_final: 0.6501 (mp0) REVERT: 0 188 GLU cc_start: 0.7462 (OUTLIER) cc_final: 0.7236 (mt-10) REVERT: 0 192 ARG cc_start: 0.7753 (mpt-90) cc_final: 0.7483 (mtp180) REVERT: 1 21 ASN cc_start: 0.8092 (m-40) cc_final: 0.7762 (m-40) REVERT: 1 63 GLU cc_start: 0.7142 (OUTLIER) cc_final: 0.6730 (mp0) REVERT: 1 185 LYS cc_start: 0.7394 (mptp) cc_final: 0.6989 (mptt) REVERT: 2 135 GLU cc_start: 0.7472 (OUTLIER) cc_final: 0.7222 (tp30) REVERT: 2 235 VAL cc_start: 0.8884 (OUTLIER) cc_final: 0.8519 (p) REVERT: 2 257 LYS cc_start: 0.8582 (OUTLIER) cc_final: 0.8301 (tptt) REVERT: 4 188 GLU cc_start: 0.7416 (OUTLIER) cc_final: 0.7148 (mt-10) REVERT: 4 235 VAL cc_start: 0.9024 (OUTLIER) cc_final: 0.8595 (p) REVERT: 5 188 GLU cc_start: 0.7245 (OUTLIER) cc_final: 0.6986 (mt-10) REVERT: 5 235 VAL cc_start: 0.9019 (OUTLIER) cc_final: 0.8528 (p) REVERT: 6 115 GLU cc_start: 0.7370 (tt0) cc_final: 0.7016 (tt0) REVERT: 6 188 GLU cc_start: 0.7251 (OUTLIER) cc_final: 0.6917 (mt-10) REVERT: 7 63 GLU cc_start: 0.6982 (OUTLIER) cc_final: 0.6697 (mp0) REVERT: 7 188 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.7172 (mt-10) REVERT: 8 188 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.7017 (mt-10) REVERT: 9 186 ARG cc_start: 0.7001 (mtp180) cc_final: 0.6475 (mtp180) REVERT: a 63 GLU cc_start: 0.6832 (OUTLIER) cc_final: 0.6553 (mp0) REVERT: b 115 GLU cc_start: 0.7547 (tt0) cc_final: 0.7212 (tt0) REVERT: b 232 LYS cc_start: 0.7680 (tptm) cc_final: 0.7216 (tppt) REVERT: c 63 GLU cc_start: 0.6905 (OUTLIER) cc_final: 0.6430 (mp0) REVERT: d 135 GLU cc_start: 0.6982 (tp30) cc_final: 0.6767 (tp30) REVERT: d 186 ARG cc_start: 0.7098 (mtp180) cc_final: 0.6849 (mtp180) REVERT: d 235 VAL cc_start: 0.8879 (OUTLIER) cc_final: 0.8541 (p) REVERT: e 28 LYS cc_start: 0.8128 (OUTLIER) cc_final: 0.7886 (ttpm) REVERT: e 204 ASP cc_start: 0.7136 (m-30) cc_final: 0.6857 (m-30) REVERT: f 60 ASP cc_start: 0.7004 (m-30) cc_final: 0.6788 (m-30) REVERT: f 186 ARG cc_start: 0.6415 (mtp180) cc_final: 0.6151 (mtp85) REVERT: g 186 ARG cc_start: 0.7091 (mtp180) cc_final: 0.6712 (mtm-85) REVERT: g 235 VAL cc_start: 0.8983 (OUTLIER) cc_final: 0.8544 (p) REVERT: i 63 GLU cc_start: 0.6787 (OUTLIER) cc_final: 0.6536 (mp0) REVERT: i 186 ARG cc_start: 0.7168 (mtp180) cc_final: 0.6913 (mtm-85) REVERT: j 28 LYS cc_start: 0.8125 (OUTLIER) cc_final: 0.7884 (ttpm) REVERT: j 204 ASP cc_start: 0.7150 (m-30) cc_final: 0.6866 (m-30) REVERT: k 60 ASP cc_start: 0.6982 (m-30) cc_final: 0.6779 (m-30) REVERT: k 186 ARG cc_start: 0.6380 (mtp180) cc_final: 0.6147 (mtp85) REVERT: l 186 ARG cc_start: 0.7092 (mtp180) cc_final: 0.6709 (mtm-85) REVERT: l 235 VAL cc_start: 0.8986 (OUTLIER) cc_final: 0.8539 (p) REVERT: n 63 GLU cc_start: 0.6811 (OUTLIER) cc_final: 0.6561 (mp0) REVERT: n 186 ARG cc_start: 0.7168 (mtp180) cc_final: 0.6910 (mtm-85) REVERT: o 232 LYS cc_start: 0.7607 (tptm) cc_final: 0.7304 (tptp) REVERT: o 235 VAL cc_start: 0.8885 (OUTLIER) cc_final: 0.8513 (p) REVERT: r 188 GLU cc_start: 0.7458 (OUTLIER) cc_final: 0.7214 (mt-10) REVERT: r 192 ARG cc_start: 0.7748 (mpt-90) cc_final: 0.7480 (mtp180) REVERT: s 21 ASN cc_start: 0.8091 (m-40) cc_final: 0.7763 (m-40) REVERT: s 63 GLU cc_start: 0.7127 (OUTLIER) cc_final: 0.6716 (mp0) REVERT: s 185 LYS cc_start: 0.7385 (mptp) cc_final: 0.6977 (mptt) REVERT: t 63 GLU cc_start: 0.7016 (OUTLIER) cc_final: 0.6455 (mp0) REVERT: u 186 ARG cc_start: 0.7317 (mtp180) cc_final: 0.6875 (mtp180) REVERT: u 204 ASP cc_start: 0.7210 (m-30) cc_final: 0.6808 (m-30) REVERT: v 63 GLU cc_start: 0.7175 (OUTLIER) cc_final: 0.6711 (mp0) REVERT: v 185 LYS cc_start: 0.7540 (mppt) cc_final: 0.6965 (mppt) REVERT: v 188 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.7079 (mt-10) REVERT: w 63 GLU cc_start: 0.6930 (OUTLIER) cc_final: 0.6580 (mp0) REVERT: w 121 ARG cc_start: 0.8350 (OUTLIER) cc_final: 0.7327 (mtt90) REVERT: w 186 ARG cc_start: 0.7373 (mtp180) cc_final: 0.6755 (mtp180) REVERT: w 235 VAL cc_start: 0.9036 (OUTLIER) cc_final: 0.8654 (p) REVERT: x 63 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6894 (mp0) outliers start: 327 outliers final: 221 residues processed: 1225 average time/residue: 2.1893 time to fit residues: 3609.2775 Evaluate side-chains 1274 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 997 time to evaluate : 11.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain B residue 188 GLU Chi-restraints excluded: chain B residue 235 VAL Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain C residue 188 GLU Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 190 CYS Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 188 GLU Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 242 THR Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 228 GLU Chi-restraints excluded: chain H residue 63 GLU Chi-restraints excluded: chain H residue 135 GLU Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 235 VAL Chi-restraints excluded: chain I residue 179 ASN Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 242 THR Chi-restraints excluded: chain J residue 63 GLU Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 63 GLU Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 179 ASN Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 235 VAL Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain M residue 63 GLU Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain N residue 63 GLU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 110 LYS Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain N residue 235 VAL Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain T residue 63 GLU Chi-restraints excluded: chain T residue 129 LYS Chi-restraints excluded: chain T residue 179 ASN Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain U residue 63 GLU Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain U residue 235 VAL Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 63 GLU Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain X residue 63 GLU Chi-restraints excluded: chain X residue 135 GLU Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 203 GLU Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain Y residue 179 ASN Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 242 THR Chi-restraints excluded: chain Z residue 17 GLN Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 188 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 244 THR Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 0 residue 188 GLU Chi-restraints excluded: chain 1 residue 63 GLU Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 135 GLU Chi-restraints excluded: chain 2 residue 149 LEU Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 2 residue 242 THR Chi-restraints excluded: chain 2 residue 244 THR Chi-restraints excluded: chain 2 residue 257 LYS Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 115 GLU Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 188 GLU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 242 THR Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 5 residue 188 GLU Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 146 LYS Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 6 residue 188 GLU Chi-restraints excluded: chain 6 residue 235 VAL Chi-restraints excluded: chain 6 residue 244 THR Chi-restraints excluded: chain 7 residue 63 GLU Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 7 residue 188 GLU Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain 8 residue 188 GLU Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 9 residue 83 THR Chi-restraints excluded: chain 9 residue 149 LEU Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 63 GLU Chi-restraints excluded: chain a residue 129 LYS Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain a residue 244 THR Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 135 GLU Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 179 ASN Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 206 LEU Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 179 ASN Chi-restraints excluded: chain g residue 235 VAL Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain i residue 46 GLU Chi-restraints excluded: chain i residue 63 GLU Chi-restraints excluded: chain i residue 129 LYS Chi-restraints excluded: chain i residue 179 ASN Chi-restraints excluded: chain i residue 235 VAL Chi-restraints excluded: chain i residue 244 THR Chi-restraints excluded: chain j residue 28 LYS Chi-restraints excluded: chain j residue 179 ASN Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain k residue 206 LEU Chi-restraints excluded: chain k residue 235 VAL Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 129 LYS Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain m residue 190 CYS Chi-restraints excluded: chain m residue 235 VAL Chi-restraints excluded: chain n residue 46 GLU Chi-restraints excluded: chain n residue 63 GLU Chi-restraints excluded: chain n residue 129 LYS Chi-restraints excluded: chain n residue 179 ASN Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 244 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain o residue 149 LEU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain o residue 235 VAL Chi-restraints excluded: chain o residue 242 THR Chi-restraints excluded: chain o residue 244 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 115 GLU Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain q residue 17 GLN Chi-restraints excluded: chain q residue 37 VAL Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 188 GLU Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain q residue 235 VAL Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain r residue 83 THR Chi-restraints excluded: chain r residue 179 ASN Chi-restraints excluded: chain r residue 188 GLU Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain s residue 63 GLU Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 63 GLU Chi-restraints excluded: chain t residue 149 LEU Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain u residue 28 LYS Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain u residue 190 CYS Chi-restraints excluded: chain u residue 235 VAL Chi-restraints excluded: chain v residue 63 GLU Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain v residue 188 GLU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 244 THR Chi-restraints excluded: chain w residue 63 GLU Chi-restraints excluded: chain w residue 121 ARG Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 179 ASN Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 63 GLU Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 179 ASN Chi-restraints excluded: chain x residue 190 CYS Chi-restraints excluded: chain x residue 235 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1315 optimal weight: 1.9990 chunk 1385 optimal weight: 3.9990 chunk 1263 optimal weight: 3.9990 chunk 1347 optimal weight: 0.8980 chunk 1384 optimal weight: 0.9990 chunk 810 optimal weight: 5.9990 chunk 586 optimal weight: 8.9990 chunk 1057 optimal weight: 0.0770 chunk 413 optimal weight: 3.9990 chunk 1217 optimal weight: 5.9990 chunk 1274 optimal weight: 4.9990 overall best weight: 1.5944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 ASN B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN F 249 ASN G 21 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN J 249 ASN K 249 ASN L 21 ASN L 249 ASN O 21 ASN O 249 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 249 ASN U 21 ASN U 249 ASN V 21 ASN V 249 ASN W 21 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 4 249 ASN 6 21 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 249 ASN a 249 ASN b 249 ASN c 249 ASN e 249 ASN f 21 ASN g 21 ASN h 249 ASN i 21 ASN j 249 ASN k 21 ASN l 21 ASN m 249 ASN n 21 ASN o 21 ASN o 249 ASN q 21 ASN q 249 ASN r 249 ASN s 249 ASN t 249 ASN u 249 ASN v 21 ASN v 249 ASN Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 moved from start: 0.2799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 129060 Z= 0.192 Angle : 0.499 7.284 174480 Z= 0.252 Chirality : 0.043 0.141 19200 Planarity : 0.003 0.044 22200 Dihedral : 11.539 179.988 17169 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 4.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 2.14 % Allowed : 21.86 % Favored : 76.00 % 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: -0.54 (0.06), residues: 15300 helix: 1.41 (0.07), residues: 4860 sheet: -0.28 (0.09), residues: 3780 loop : -1.77 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP G 45 HIS 0.002 0.001 HIS P 50 PHE 0.010 0.001 PHE 2 36 TYR 0.007 0.001 TYR r 227 ARG 0.009 0.000 ARG Y 186 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1376 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1086 time to evaluate : 11.267 Fit side-chains REVERT: C 188 GLU cc_start: 0.7512 (OUTLIER) cc_final: 0.7194 (mt-10) REVERT: D 13 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.6963 (mp0) REVERT: D 188 GLU cc_start: 0.7376 (OUTLIER) cc_final: 0.7020 (mt-10) REVERT: E 235 VAL cc_start: 0.8992 (OUTLIER) cc_final: 0.8620 (p) REVERT: F 24 ARG cc_start: 0.7714 (ttm110) cc_final: 0.7433 (ttm110) REVERT: F 185 LYS cc_start: 0.7310 (mptp) cc_final: 0.6890 (mppt) REVERT: G 228 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7581 (tt0) REVERT: H 63 GLU cc_start: 0.6964 (OUTLIER) cc_final: 0.6483 (mp0) REVERT: J 63 GLU cc_start: 0.6995 (OUTLIER) cc_final: 0.6615 (mp0) REVERT: J 186 ARG cc_start: 0.7023 (mtp180) cc_final: 0.6722 (mtp180) REVERT: J 235 VAL cc_start: 0.8881 (OUTLIER) cc_final: 0.8572 (p) REVERT: K 186 ARG cc_start: 0.7343 (mtp180) cc_final: 0.6895 (mtp180) REVERT: L 185 LYS cc_start: 0.7515 (mppt) cc_final: 0.6967 (mppt) REVERT: M 121 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7321 (mtt90) REVERT: M 186 ARG cc_start: 0.7354 (mtp180) cc_final: 0.6739 (mtp180) REVERT: M 188 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7262 (mt-10) REVERT: M 235 VAL cc_start: 0.8906 (OUTLIER) cc_final: 0.8688 (p) REVERT: N 63 GLU cc_start: 0.7177 (OUTLIER) cc_final: 0.6863 (mp0) REVERT: N 203 GLU cc_start: 0.7254 (OUTLIER) cc_final: 0.7045 (mm-30) REVERT: O 63 GLU cc_start: 0.6914 (OUTLIER) cc_final: 0.6549 (mp0) REVERT: P 115 GLU cc_start: 0.7391 (tt0) cc_final: 0.6991 (tt0) REVERT: P 232 LYS cc_start: 0.7710 (tptm) cc_final: 0.7261 (tppt) REVERT: Q 63 GLU cc_start: 0.6766 (OUTLIER) cc_final: 0.6348 (mp0) REVERT: Q 188 GLU cc_start: 0.7243 (mt-10) cc_final: 0.7023 (mt-10) REVERT: R 186 ARG cc_start: 0.7079 (mtp180) cc_final: 0.6835 (mtp180) REVERT: R 232 LYS cc_start: 0.7550 (tptm) cc_final: 0.7347 (tptt) REVERT: R 235 VAL cc_start: 0.8747 (OUTLIER) cc_final: 0.8485 (p) REVERT: U 63 GLU cc_start: 0.6969 (OUTLIER) cc_final: 0.6588 (mp0) REVERT: U 135 GLU cc_start: 0.6659 (tp30) cc_final: 0.6391 (tp30) REVERT: U 186 ARG cc_start: 0.7170 (mtp180) cc_final: 0.6738 (mtp180) REVERT: U 192 ARG cc_start: 0.7570 (mpt-90) cc_final: 0.7043 (mtp180) REVERT: U 235 VAL cc_start: 0.8869 (OUTLIER) cc_final: 0.8558 (p) REVERT: V 24 ARG cc_start: 0.7720 (ttm110) cc_final: 0.7442 (ttm110) REVERT: V 185 LYS cc_start: 0.7249 (mptp) cc_final: 0.6821 (mppt) REVERT: W 228 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.7426 (tt0) REVERT: X 63 GLU cc_start: 0.6933 (OUTLIER) cc_final: 0.6519 (mp0) REVERT: Z 232 LYS cc_start: 0.7741 (tptm) cc_final: 0.7430 (tppt) REVERT: 0 192 ARG cc_start: 0.7734 (mpt-90) cc_final: 0.7481 (mtp180) REVERT: 1 21 ASN cc_start: 0.8094 (m-40) cc_final: 0.7771 (m-40) REVERT: 2 186 ARG cc_start: 0.7059 (mtm-85) cc_final: 0.6850 (mtm-85) REVERT: 2 232 LYS cc_start: 0.7589 (tptm) cc_final: 0.7284 (tptp) REVERT: 2 235 VAL cc_start: 0.8762 (OUTLIER) cc_final: 0.8528 (p) REVERT: 3 235 VAL cc_start: 0.8837 (OUTLIER) cc_final: 0.8577 (p) REVERT: 4 188 GLU cc_start: 0.7383 (OUTLIER) cc_final: 0.7141 (mt-10) REVERT: 4 235 VAL cc_start: 0.8991 (OUTLIER) cc_final: 0.8637 (p) REVERT: 5 188 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6970 (mt-10) REVERT: 5 235 VAL cc_start: 0.8883 (OUTLIER) cc_final: 0.8521 (p) REVERT: 6 146 LYS cc_start: 0.7509 (OUTLIER) cc_final: 0.6762 (ttmt) REVERT: 7 188 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7201 (mt-10) REVERT: 8 13 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.6951 (mp0) REVERT: 8 188 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.7019 (mt-10) REVERT: 9 186 ARG cc_start: 0.6993 (mtp180) cc_final: 0.6482 (mtp180) REVERT: b 115 GLU cc_start: 0.7388 (tt0) cc_final: 0.6990 (tt0) REVERT: b 232 LYS cc_start: 0.7648 (tptm) cc_final: 0.7208 (tppt) REVERT: c 63 GLU cc_start: 0.6757 (OUTLIER) cc_final: 0.6336 (mp0) REVERT: d 135 GLU cc_start: 0.6988 (tp30) cc_final: 0.6777 (tp30) REVERT: d 186 ARG cc_start: 0.7070 (mtp180) cc_final: 0.6819 (mtp180) REVERT: d 232 LYS cc_start: 0.7546 (tptm) cc_final: 0.7325 (tptt) REVERT: d 235 VAL cc_start: 0.8743 (OUTLIER) cc_final: 0.8492 (p) REVERT: e 28 LYS cc_start: 0.8080 (OUTLIER) cc_final: 0.7860 (ttpm) REVERT: e 204 ASP cc_start: 0.6980 (m-30) cc_final: 0.6704 (m-30) REVERT: f 60 ASP cc_start: 0.7042 (m-30) cc_final: 0.6718 (m-30) REVERT: f 140 GLU cc_start: 0.7259 (mm-30) cc_final: 0.6816 (mm-30) REVERT: f 186 ARG cc_start: 0.6356 (mtp180) cc_final: 0.6092 (mtp85) REVERT: g 186 ARG cc_start: 0.7065 (mtp180) cc_final: 0.6685 (mtm-85) REVERT: g 235 VAL cc_start: 0.8886 (OUTLIER) cc_final: 0.8552 (p) REVERT: i 63 GLU cc_start: 0.6871 (OUTLIER) cc_final: 0.6644 (mp0) REVERT: i 186 ARG cc_start: 0.7184 (mtp180) cc_final: 0.6911 (mtm-85) REVERT: j 28 LYS cc_start: 0.8080 (OUTLIER) cc_final: 0.7865 (ttpm) REVERT: j 204 ASP cc_start: 0.6998 (m-30) cc_final: 0.6717 (m-30) REVERT: k 60 ASP cc_start: 0.7025 (m-30) cc_final: 0.6714 (m-30) REVERT: k 186 ARG cc_start: 0.6385 (mtp180) cc_final: 0.6077 (mtp85) REVERT: l 186 ARG cc_start: 0.7065 (mtp180) cc_final: 0.6686 (mtm-85) REVERT: l 235 VAL cc_start: 0.8892 (OUTLIER) cc_final: 0.8554 (p) REVERT: n 63 GLU cc_start: 0.6883 (OUTLIER) cc_final: 0.6666 (mp0) REVERT: n 186 ARG cc_start: 0.7183 (mtp180) cc_final: 0.6909 (mtm-85) REVERT: o 186 ARG cc_start: 0.7061 (mtm-85) cc_final: 0.6851 (mtm-85) REVERT: o 232 LYS cc_start: 0.7610 (tptm) cc_final: 0.7297 (tptp) REVERT: o 235 VAL cc_start: 0.8776 (OUTLIER) cc_final: 0.8524 (p) REVERT: p 235 VAL cc_start: 0.8841 (OUTLIER) cc_final: 0.8572 (p) REVERT: q 232 LYS cc_start: 0.7748 (tptm) cc_final: 0.7424 (tppt) REVERT: r 192 ARG cc_start: 0.7732 (mpt-90) cc_final: 0.7482 (mtp180) REVERT: s 21 ASN cc_start: 0.8091 (m-40) cc_final: 0.7780 (m-40) REVERT: s 24 ARG cc_start: 0.7738 (ttp80) cc_final: 0.7476 (ttp80) REVERT: u 13 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.6995 (mp0) REVERT: u 186 ARG cc_start: 0.7316 (mtp180) cc_final: 0.6868 (mtp180) REVERT: v 185 LYS cc_start: 0.7465 (mppt) cc_final: 0.6960 (mppt) REVERT: w 63 GLU cc_start: 0.6937 (OUTLIER) cc_final: 0.6541 (mp0) REVERT: w 121 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7274 (mtt90) REVERT: w 186 ARG cc_start: 0.7335 (mtp180) cc_final: 0.6735 (mtp180) REVERT: w 235 VAL cc_start: 0.8927 (OUTLIER) cc_final: 0.8687 (p) REVERT: x 63 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6859 (mp0) outliers start: 290 outliers final: 207 residues processed: 1260 average time/residue: 2.0981 time to fit residues: 3590.7850 Evaluate side-chains 1298 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1046 time to evaluate : 10.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain B residue 235 VAL Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain C residue 188 GLU Chi-restraints excluded: chain D residue 13 GLU Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain D residue 188 GLU Chi-restraints excluded: chain D residue 190 CYS Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 228 GLU Chi-restraints excluded: chain H residue 63 GLU Chi-restraints excluded: chain H residue 135 GLU Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 235 VAL Chi-restraints excluded: chain I residue 179 ASN Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 242 THR Chi-restraints excluded: chain J residue 63 GLU Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain J residue 242 THR Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 179 ASN Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 235 VAL Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain N residue 63 GLU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 110 LYS Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain N residue 235 VAL Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain T residue 129 LYS Chi-restraints excluded: chain T residue 179 ASN Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 63 GLU Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain U residue 235 VAL Chi-restraints excluded: chain U residue 242 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain W residue 228 GLU Chi-restraints excluded: chain X residue 63 GLU Chi-restraints excluded: chain X residue 135 GLU Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain Y residue 179 ASN Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 242 THR Chi-restraints excluded: chain Z residue 17 GLN Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 188 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 244 THR Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 1 residue 37 VAL Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 2 residue 244 THR Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 115 GLU Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 3 residue 235 VAL Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 188 GLU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 5 residue 188 GLU Chi-restraints excluded: chain 5 residue 198 THR Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 146 LYS Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 6 residue 235 VAL Chi-restraints excluded: chain 6 residue 244 THR Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 7 residue 188 GLU Chi-restraints excluded: chain 8 residue 13 GLU Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain 8 residue 188 GLU Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 9 residue 83 THR Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 129 LYS Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 135 GLU Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 242 THR Chi-restraints excluded: chain d residue 257 LYS Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 179 ASN Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 206 LEU Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 179 ASN Chi-restraints excluded: chain g residue 188 GLU Chi-restraints excluded: chain g residue 235 VAL Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain i residue 37 VAL Chi-restraints excluded: chain i residue 46 GLU Chi-restraints excluded: chain i residue 63 GLU Chi-restraints excluded: chain i residue 179 ASN Chi-restraints excluded: chain i residue 235 VAL Chi-restraints excluded: chain j residue 28 LYS Chi-restraints excluded: chain j residue 179 ASN Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain k residue 206 LEU Chi-restraints excluded: chain k residue 235 VAL Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 129 LYS Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain m residue 190 CYS Chi-restraints excluded: chain m residue 235 VAL Chi-restraints excluded: chain n residue 37 VAL Chi-restraints excluded: chain n residue 46 GLU Chi-restraints excluded: chain n residue 63 GLU Chi-restraints excluded: chain n residue 179 ASN Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain o residue 235 VAL Chi-restraints excluded: chain o residue 244 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 115 GLU Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain q residue 17 GLN Chi-restraints excluded: chain q residue 37 VAL Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 188 GLU Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain r residue 83 THR Chi-restraints excluded: chain r residue 179 ASN Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 149 LEU Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain u residue 13 GLU Chi-restraints excluded: chain u residue 28 LYS Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain u residue 190 CYS Chi-restraints excluded: chain u residue 235 VAL Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain v residue 188 GLU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 244 THR Chi-restraints excluded: chain w residue 63 GLU Chi-restraints excluded: chain w residue 121 ARG Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 179 ASN Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 63 GLU Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 179 ASN Chi-restraints excluded: chain x residue 190 CYS Chi-restraints excluded: chain x residue 235 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1342 optimal weight: 0.9980 chunk 884 optimal weight: 2.9990 chunk 1424 optimal weight: 2.9990 chunk 869 optimal weight: 5.9990 chunk 675 optimal weight: 0.0170 chunk 990 optimal weight: 3.9990 chunk 1494 optimal weight: 10.0000 chunk 1375 optimal weight: 2.9990 chunk 1189 optimal weight: 0.9980 chunk 123 optimal weight: 3.9990 chunk 919 optimal weight: 5.9990 overall best weight: 1.6022 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 ASN B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN F 249 ASN G 21 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN J 249 ASN K 21 ASN K 249 ASN L 21 ASN L 249 ASN O 21 ASN O 249 ASN P 21 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 249 ASN U 21 ASN U 249 ASN V 21 ASN V 249 ASN W 21 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 4 249 ASN 6 21 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 249 ASN a 249 ASN b 21 ASN b 249 ASN c 249 ASN e 21 ASN e 249 ASN f 21 ASN g 21 ASN h 249 ASN i 21 ASN j 21 ASN j 249 ASN k 21 ASN l 21 ASN m 249 ASN n 21 ASN o 21 ASN o 249 ASN q 21 ASN q 249 ASN r 249 ASN s 249 ASN t 21 ASN t 249 ASN u 21 ASN u 249 ASN v 21 ASN v 249 ASN Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.2826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 129060 Z= 0.192 Angle : 0.499 9.140 174480 Z= 0.252 Chirality : 0.043 0.140 19200 Planarity : 0.003 0.044 22200 Dihedral : 11.479 179.859 17163 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 4.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 1.98 % Allowed : 22.28 % Favored : 75.74 % 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: -0.41 (0.06), residues: 15300 helix: 1.54 (0.07), residues: 4860 sheet: -0.23 (0.09), residues: 3780 loop : -1.71 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP Z 45 HIS 0.002 0.000 HIS b 50 PHE 0.010 0.001 PHE o 36 TYR 0.007 0.001 TYR r 227 ARG 0.009 0.000 ARG I 186 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30600 Ramachandran restraints generated. 15300 Oldfield, 0 Emsley, 15300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1341 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1072 time to evaluate : 11.104 Fit side-chains REVERT: A 21 ASN cc_start: 0.8089 (m-40) cc_final: 0.7538 (m-40) REVERT: A 235 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8458 (p) REVERT: D 13 GLU cc_start: 0.7571 (OUTLIER) cc_final: 0.6967 (mp0) REVERT: E 235 VAL cc_start: 0.8965 (OUTLIER) cc_final: 0.8619 (p) REVERT: F 24 ARG cc_start: 0.7714 (ttm110) cc_final: 0.7426 (ttm110) REVERT: F 140 GLU cc_start: 0.7144 (mm-30) cc_final: 0.6936 (mm-30) REVERT: F 185 LYS cc_start: 0.7311 (mptp) cc_final: 0.6898 (mppt) REVERT: G 228 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7569 (tt0) REVERT: H 63 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6472 (mp0) REVERT: J 63 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6588 (mp0) REVERT: J 186 ARG cc_start: 0.7156 (mtp180) cc_final: 0.6641 (mtp180) REVERT: J 235 VAL cc_start: 0.8854 (OUTLIER) cc_final: 0.8560 (p) REVERT: K 186 ARG cc_start: 0.7342 (mtp180) cc_final: 0.6899 (mtp180) REVERT: K 204 ASP cc_start: 0.7118 (m-30) cc_final: 0.6726 (m-30) REVERT: L 14 LYS cc_start: 0.8111 (ttpp) cc_final: 0.7838 (ttpp) REVERT: L 185 LYS cc_start: 0.7451 (mppt) cc_final: 0.6952 (mppt) REVERT: M 121 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7206 (mtt90) REVERT: M 186 ARG cc_start: 0.7342 (mtp180) cc_final: 0.6734 (mtp180) REVERT: M 235 VAL cc_start: 0.8860 (OUTLIER) cc_final: 0.8653 (p) REVERT: N 63 GLU cc_start: 0.7171 (OUTLIER) cc_final: 0.6847 (mp0) REVERT: N 203 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.7058 (mm-30) REVERT: O 63 GLU cc_start: 0.6922 (OUTLIER) cc_final: 0.6555 (mp0) REVERT: O 188 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.7101 (mt-10) REVERT: P 115 GLU cc_start: 0.7355 (tt0) cc_final: 0.6938 (tt0) REVERT: P 232 LYS cc_start: 0.7702 (tptm) cc_final: 0.7253 (tppt) REVERT: Q 63 GLU cc_start: 0.6795 (OUTLIER) cc_final: 0.6356 (mp0) REVERT: R 186 ARG cc_start: 0.7066 (mtp180) cc_final: 0.6814 (mtp180) REVERT: R 232 LYS cc_start: 0.7545 (tptm) cc_final: 0.7341 (tptt) REVERT: R 235 VAL cc_start: 0.8731 (OUTLIER) cc_final: 0.8491 (p) REVERT: U 63 GLU cc_start: 0.6940 (OUTLIER) cc_final: 0.6589 (mp0) REVERT: U 135 GLU cc_start: 0.6636 (tp30) cc_final: 0.6415 (tp30) REVERT: U 186 ARG cc_start: 0.7164 (mtp180) cc_final: 0.6736 (mtp180) REVERT: U 192 ARG cc_start: 0.7572 (mpt-90) cc_final: 0.7043 (mtp180) REVERT: U 235 VAL cc_start: 0.8845 (OUTLIER) cc_final: 0.8542 (p) REVERT: V 24 ARG cc_start: 0.7719 (ttm110) cc_final: 0.7438 (ttm110) REVERT: V 185 LYS cc_start: 0.7251 (mptp) cc_final: 0.6854 (mppt) REVERT: W 228 GLU cc_start: 0.7771 (OUTLIER) cc_final: 0.7426 (tt0) REVERT: Z 154 ARG cc_start: 0.7584 (mtt90) cc_final: 0.7371 (mtt180) REVERT: Z 232 LYS cc_start: 0.7739 (tptm) cc_final: 0.7434 (tppt) REVERT: 0 192 ARG cc_start: 0.7732 (mpt-90) cc_final: 0.7482 (mtp180) REVERT: 1 21 ASN cc_start: 0.8073 (m-40) cc_final: 0.7710 (m-40) REVERT: 1 63 GLU cc_start: 0.7017 (OUTLIER) cc_final: 0.6611 (mp0) REVERT: 2 232 LYS cc_start: 0.7625 (tptm) cc_final: 0.7338 (tptp) REVERT: 2 235 VAL cc_start: 0.8710 (OUTLIER) cc_final: 0.8497 (p) REVERT: 3 235 VAL cc_start: 0.8777 (OUTLIER) cc_final: 0.8554 (p) REVERT: 4 235 VAL cc_start: 0.8964 (OUTLIER) cc_final: 0.8614 (p) REVERT: 5 21 ASN cc_start: 0.8100 (m-40) cc_final: 0.7543 (m-40) REVERT: 5 188 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6960 (mt-10) REVERT: 5 235 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8497 (p) REVERT: 6 146 LYS cc_start: 0.7497 (OUTLIER) cc_final: 0.6748 (ttmt) REVERT: 8 13 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.6968 (mp0) REVERT: 9 186 ARG cc_start: 0.7034 (mtp180) cc_final: 0.6481 (mtp180) REVERT: b 115 GLU cc_start: 0.7352 (tt0) cc_final: 0.6938 (tt0) REVERT: b 232 LYS cc_start: 0.7641 (tptm) cc_final: 0.7201 (tppt) REVERT: c 63 GLU cc_start: 0.6746 (OUTLIER) cc_final: 0.6319 (mp0) REVERT: d 135 GLU cc_start: 0.7017 (tp30) cc_final: 0.6812 (tp30) REVERT: d 186 ARG cc_start: 0.7060 (mtp180) cc_final: 0.6828 (mtp180) REVERT: d 232 LYS cc_start: 0.7545 (tptm) cc_final: 0.7327 (tptt) REVERT: d 235 VAL cc_start: 0.8721 (OUTLIER) cc_final: 0.8494 (p) REVERT: e 28 LYS cc_start: 0.8080 (OUTLIER) cc_final: 0.7857 (ttpm) REVERT: e 204 ASP cc_start: 0.7065 (m-30) cc_final: 0.6792 (m-30) REVERT: f 60 ASP cc_start: 0.7027 (m-30) cc_final: 0.6709 (m-30) REVERT: f 186 ARG cc_start: 0.6391 (mtp180) cc_final: 0.6140 (mtp85) REVERT: g 186 ARG cc_start: 0.7066 (mtp180) cc_final: 0.6683 (mtm-85) REVERT: g 235 VAL cc_start: 0.8862 (OUTLIER) cc_final: 0.8552 (p) REVERT: i 46 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.7282 (mp0) REVERT: i 63 GLU cc_start: 0.6863 (OUTLIER) cc_final: 0.6642 (mp0) REVERT: j 28 LYS cc_start: 0.8078 (OUTLIER) cc_final: 0.7863 (ttpm) REVERT: j 204 ASP cc_start: 0.7137 (m-30) cc_final: 0.6860 (m-30) REVERT: k 60 ASP cc_start: 0.7012 (m-30) cc_final: 0.6706 (m-30) REVERT: k 186 ARG cc_start: 0.6347 (mtp180) cc_final: 0.6082 (mtp85) REVERT: l 186 ARG cc_start: 0.7064 (mtp180) cc_final: 0.6685 (mtm-85) REVERT: l 235 VAL cc_start: 0.8863 (OUTLIER) cc_final: 0.8549 (p) REVERT: n 46 GLU cc_start: 0.7535 (OUTLIER) cc_final: 0.7283 (mp0) REVERT: n 63 GLU cc_start: 0.6887 (OUTLIER) cc_final: 0.6669 (mp0) REVERT: o 232 LYS cc_start: 0.7609 (tptm) cc_final: 0.7308 (tptp) REVERT: o 235 VAL cc_start: 0.8728 (OUTLIER) cc_final: 0.8494 (p) REVERT: p 235 VAL cc_start: 0.8780 (OUTLIER) cc_final: 0.8551 (p) REVERT: q 154 ARG cc_start: 0.7587 (mtt90) cc_final: 0.7386 (mtt180) REVERT: q 232 LYS cc_start: 0.7707 (tptm) cc_final: 0.7398 (tppt) REVERT: r 192 ARG cc_start: 0.7733 (mpt-90) cc_final: 0.7483 (mtp180) REVERT: s 21 ASN cc_start: 0.8119 (m-40) cc_final: 0.7795 (m-40) REVERT: s 24 ARG cc_start: 0.7743 (ttp80) cc_final: 0.7483 (ttp80) REVERT: t 188 GLU cc_start: 0.7376 (OUTLIER) cc_final: 0.7055 (mt-10) REVERT: u 13 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.6990 (mp0) REVERT: u 186 ARG cc_start: 0.7320 (mtp180) cc_final: 0.6880 (mtp180) REVERT: u 204 ASP cc_start: 0.7119 (m-30) cc_final: 0.6720 (m-30) REVERT: v 14 LYS cc_start: 0.8089 (ttpp) cc_final: 0.7825 (ttpp) REVERT: v 63 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6645 (mp0) REVERT: v 185 LYS cc_start: 0.7445 (mppt) cc_final: 0.6952 (mppt) REVERT: w 121 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.7223 (mtt90) REVERT: w 186 ARG cc_start: 0.7343 (mtp180) cc_final: 0.6737 (mtp180) REVERT: w 235 VAL cc_start: 0.8848 (OUTLIER) cc_final: 0.8631 (p) REVERT: x 63 GLU cc_start: 0.7126 (OUTLIER) cc_final: 0.6800 (mp0) outliers start: 269 outliers final: 202 residues processed: 1240 average time/residue: 2.0814 time to fit residues: 3513.5573 Evaluate side-chains 1290 residues out of total 13560 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1044 time to evaluate : 10.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain B residue 179 ASN Chi-restraints excluded: chain B residue 235 VAL Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 179 ASN Chi-restraints excluded: chain D residue 13 GLU Chi-restraints excluded: chain D residue 179 ASN Chi-restraints excluded: chain D residue 190 CYS Chi-restraints excluded: chain E residue 179 ASN Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 179 ASN Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 228 GLU Chi-restraints excluded: chain H residue 63 GLU Chi-restraints excluded: chain H residue 135 GLU Chi-restraints excluded: chain H residue 179 ASN Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 235 VAL Chi-restraints excluded: chain I residue 179 ASN Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 242 THR Chi-restraints excluded: chain J residue 63 GLU Chi-restraints excluded: chain J residue 179 ASN Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain J residue 242 THR Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 179 ASN Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 179 ASN Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain N residue 63 GLU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 110 LYS Chi-restraints excluded: chain N residue 179 ASN Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 203 GLU Chi-restraints excluded: chain N residue 235 VAL Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 149 LEU Chi-restraints excluded: chain O residue 179 ASN Chi-restraints excluded: chain O residue 188 GLU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 179 ASN Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain Q residue 63 GLU Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 135 GLU Chi-restraints excluded: chain R residue 179 ASN Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 242 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain T residue 129 LYS Chi-restraints excluded: chain T residue 179 ASN Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain U residue 63 GLU Chi-restraints excluded: chain U residue 179 ASN Chi-restraints excluded: chain U residue 235 VAL Chi-restraints excluded: chain U residue 242 THR Chi-restraints excluded: chain V residue 46 GLU Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 135 GLU Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain W residue 228 GLU Chi-restraints excluded: chain X residue 135 GLU Chi-restraints excluded: chain X residue 179 ASN Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain Y residue 179 ASN Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 242 THR Chi-restraints excluded: chain Z residue 17 GLN Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 244 THR Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 1 residue 63 GLU Chi-restraints excluded: chain 1 residue 64 VAL Chi-restraints excluded: chain 1 residue 179 ASN Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 2 residue 179 ASN Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 2 residue 242 THR Chi-restraints excluded: chain 2 residue 244 THR Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 115 GLU Chi-restraints excluded: chain 3 residue 179 ASN Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 3 residue 235 VAL Chi-restraints excluded: chain 4 residue 179 ASN Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 179 ASN Chi-restraints excluded: chain 5 residue 188 GLU Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 146 LYS Chi-restraints excluded: chain 6 residue 179 ASN Chi-restraints excluded: chain 6 residue 235 VAL Chi-restraints excluded: chain 6 residue 244 THR Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 8 residue 13 GLU Chi-restraints excluded: chain 8 residue 179 ASN Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 9 residue 83 THR Chi-restraints excluded: chain 9 residue 179 ASN Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 129 LYS Chi-restraints excluded: chain a residue 179 ASN Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain a residue 244 THR Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 135 GLU Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 242 THR Chi-restraints excluded: chain d residue 257 LYS Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 179 ASN Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain f residue 179 ASN Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 206 LEU Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 179 ASN Chi-restraints excluded: chain g residue 235 VAL Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain i residue 37 VAL Chi-restraints excluded: chain i residue 46 GLU Chi-restraints excluded: chain i residue 63 GLU Chi-restraints excluded: chain i residue 179 ASN Chi-restraints excluded: chain i residue 235 VAL Chi-restraints excluded: chain j residue 28 LYS Chi-restraints excluded: chain j residue 179 ASN Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 179 ASN Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain k residue 206 LEU Chi-restraints excluded: chain k residue 235 VAL Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 129 LYS Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain m residue 190 CYS Chi-restraints excluded: chain m residue 235 VAL Chi-restraints excluded: chain n residue 37 VAL Chi-restraints excluded: chain n residue 46 GLU Chi-restraints excluded: chain n residue 63 GLU Chi-restraints excluded: chain n residue 179 ASN Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 135 GLU Chi-restraints excluded: chain o residue 179 ASN Chi-restraints excluded: chain o residue 235 VAL Chi-restraints excluded: chain o residue 244 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 115 GLU Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain q residue 17 GLN Chi-restraints excluded: chain q residue 37 VAL Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 188 GLU Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain r residue 83 THR Chi-restraints excluded: chain r residue 179 ASN Chi-restraints excluded: chain s residue 37 VAL Chi-restraints excluded: chain s residue 64 VAL Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 179 ASN Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 149 LEU Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 188 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain u residue 13 GLU Chi-restraints excluded: chain u residue 28 LYS Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 179 ASN Chi-restraints excluded: chain u residue 190 CYS Chi-restraints excluded: chain u residue 235 VAL Chi-restraints excluded: chain v residue 63 GLU Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 244 THR Chi-restraints excluded: chain w residue 121 ARG Chi-restraints excluded: chain w residue 135 GLU Chi-restraints excluded: chain w residue 179 ASN Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 63 GLU Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 179 ASN Chi-restraints excluded: chain x residue 190 CYS Chi-restraints excluded: chain x residue 235 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 729 optimal weight: 1.9990 chunk 945 optimal weight: 6.9990 chunk 1267 optimal weight: 2.9990 chunk 364 optimal weight: 0.0970 chunk 1097 optimal weight: 0.7980 chunk 175 optimal weight: 1.9990 chunk 330 optimal weight: 6.9990 chunk 1191 optimal weight: 3.9990 chunk 498 optimal weight: 2.9990 chunk 1223 optimal weight: 0.3980 chunk 150 optimal weight: 8.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 ASN B 249 ASN C 249 ASN D 249 ASN E 249 ASN F 21 ASN F 249 ASN G 21 ASN G 249 ASN I 21 ASN I 249 ASN J 21 ASN J 249 ASN K 249 ASN L 21 ASN L 249 ASN O 21 ASN O 249 ASN P 21 ASN P 249 ASN Q 249 ASN R 21 ASN S 249 ASN T 249 ASN U 21 ASN U 249 ASN V 21 ASN V 249 ASN W 21 ASN W 249 ASN Y 21 ASN Y 249 ASN Z 21 ASN Z 249 ASN 0 249 ASN 1 249 ASN 2 21 ASN 2 249 ASN 4 249 ASN 6 21 ASN 6 249 ASN 7 249 ASN 8 249 ASN 9 249 ASN a 249 ASN b 21 ASN b 249 ASN c 249 ASN e 21 ASN e 249 ASN f 21 ASN g 21 ASN h 21 ASN h 249 ASN i 21 ASN j 21 ASN j 249 ASN k 21 ASN l 21 ASN m 21 ASN m 249 ASN n 21 ASN o 21 ASN o 249 ASN q 21 ASN q 249 ASN r 249 ASN t 249 ASN u 249 ASN v 21 ASN v 249 ASN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.120362 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3089 r_free = 0.3089 target = 0.102292 restraints weight = 154979.068| |-----------------------------------------------------------------------------| r_work (start): 0.3077 rms_B_bonded: 1.69 r_work: 0.2917 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.2759 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.2759 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8447 moved from start: 0.2975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 129060 Z= 0.155 Angle : 0.467 9.793 174480 Z= 0.237 Chirality : 0.042 0.139 19200 Planarity : 0.002 0.043 22200 Dihedral : 11.382 179.807 17163 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 4.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 1.73 % Allowed : 22.56 % Favored : 75.72 % 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: -0.17 (0.07), residues: 15300 helix: 1.81 (0.07), residues: 4860 sheet: -0.17 (0.09), residues: 3780 loop : -1.57 (0.06), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP 4 45 HIS 0.001 0.001 HIS 1 50 PHE 0.009 0.001 PHE v 36 TYR 0.006 0.001 TYR 6 227 ARG 0.009 0.000 ARG Y 186 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 53041.83 seconds wall clock time: 910 minutes 50.47 seconds (54650.47 seconds total)