Starting phenix.real_space_refine (version: 1.21rc1) on Tue Jul 25 01:18:36 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/07_2023/6lb0_0866.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/07_2023/6lb0_0866.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/07_2023/6lb0_0866.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/07_2023/6lb0_0866.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/07_2023/6lb0_0866.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/07_2023/6lb0_0866.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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= 0.001 sd= 0.010 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 300 5.16 5 C 92340 2.51 5 N 26100 2.21 5 O 29400 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 186": "NH1" <-> "NH2" Residue "A ASP 223": "OD1" <-> "OD2" Residue "A GLU 262": "OE1" <-> "OE2" Residue "A GLU 269": "OE1" <-> "OE2" Residue "A ASP 301": "OD1" <-> "OD2" Residue "A PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 305": "OE1" <-> "OE2" Residue "A TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 363": "OE1" <-> "OE2" Residue "A ASP 377": "OD1" <-> "OD2" Residue "A GLU 386": "OE1" <-> "OE2" Residue "A TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 407": "OE1" <-> "OE2" Residue "A GLU 417": "OE1" <-> "OE2" Residue "B ARG 186": "NH1" <-> "NH2" Residue "B ASP 223": "OD1" <-> "OD2" Residue "B GLU 262": "OE1" <-> "OE2" Residue "B GLU 269": "OE1" <-> "OE2" Residue "B ASP 301": "OD1" <-> "OD2" Residue "B PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 305": "OE1" <-> "OE2" Residue "B TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 363": "OE1" <-> "OE2" Residue "B ASP 377": "OD1" <-> "OD2" Residue "B GLU 386": "OE1" <-> "OE2" Residue "B TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 407": "OE1" <-> "OE2" Residue "B GLU 417": "OE1" <-> "OE2" Residue "C ARG 186": "NH1" <-> "NH2" Residue "C ASP 223": "OD1" <-> "OD2" Residue "C GLU 262": "OE1" <-> "OE2" Residue "C GLU 269": "OE1" <-> "OE2" Residue "C ASP 301": "OD1" <-> "OD2" Residue "C PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 305": "OE1" <-> "OE2" Residue "C TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 363": "OE1" <-> "OE2" Residue "C ASP 377": "OD1" <-> "OD2" Residue "C GLU 386": "OE1" <-> "OE2" Residue "C TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 407": "OE1" <-> "OE2" Residue "C GLU 417": "OE1" <-> "OE2" Residue "D ARG 186": "NH1" <-> "NH2" Residue "D ASP 223": "OD1" <-> "OD2" Residue "D GLU 262": "OE1" <-> "OE2" Residue "D GLU 269": "OE1" <-> "OE2" Residue "D ASP 301": "OD1" <-> "OD2" Residue "D PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 305": "OE1" <-> "OE2" Residue "D TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 363": "OE1" <-> "OE2" Residue "D ASP 377": "OD1" <-> "OD2" Residue "D GLU 386": "OE1" <-> "OE2" Residue "D TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 407": "OE1" <-> "OE2" Residue "D GLU 417": "OE1" <-> "OE2" Residue "E ARG 186": "NH1" <-> "NH2" Residue "E ASP 223": "OD1" <-> "OD2" Residue "E GLU 262": "OE1" <-> "OE2" Residue "E GLU 269": "OE1" <-> "OE2" Residue "E ASP 301": "OD1" <-> "OD2" Residue "E PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 305": "OE1" <-> "OE2" Residue "E TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 363": "OE1" <-> "OE2" Residue "E ASP 377": "OD1" <-> "OD2" Residue "E GLU 386": "OE1" <-> "OE2" Residue "E TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 407": "OE1" <-> "OE2" Residue "E GLU 417": "OE1" <-> "OE2" Residue "F ARG 186": "NH1" <-> "NH2" Residue "F ASP 223": "OD1" <-> "OD2" Residue "F GLU 262": "OE1" <-> "OE2" Residue "F GLU 269": "OE1" <-> "OE2" Residue "F ASP 301": "OD1" <-> "OD2" Residue "F PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 305": "OE1" <-> "OE2" Residue "F TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 363": "OE1" <-> "OE2" Residue "F ASP 377": "OD1" <-> "OD2" Residue "F GLU 386": "OE1" <-> "OE2" Residue "F TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 407": "OE1" <-> "OE2" Residue "F GLU 417": "OE1" <-> "OE2" Residue "G ARG 186": "NH1" <-> "NH2" Residue "G ASP 223": "OD1" <-> "OD2" Residue "G GLU 262": "OE1" <-> "OE2" Residue "G GLU 269": "OE1" <-> "OE2" Residue "G ASP 301": "OD1" <-> "OD2" Residue "G PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 305": "OE1" <-> "OE2" Residue "G TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 363": "OE1" <-> "OE2" Residue "G ASP 377": "OD1" <-> "OD2" Residue "G GLU 386": "OE1" <-> "OE2" Residue "G TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 407": "OE1" <-> "OE2" Residue "G GLU 417": "OE1" <-> "OE2" Residue "H ARG 186": "NH1" <-> "NH2" Residue "H ASP 223": "OD1" <-> "OD2" Residue "H GLU 262": "OE1" <-> "OE2" Residue "H GLU 269": "OE1" <-> "OE2" Residue "H ASP 301": "OD1" <-> "OD2" Residue "H PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 305": "OE1" <-> "OE2" Residue "H TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 363": "OE1" <-> "OE2" Residue "H ASP 377": "OD1" <-> "OD2" Residue "H GLU 386": "OE1" <-> "OE2" Residue "H TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 407": "OE1" <-> "OE2" Residue "H GLU 417": "OE1" <-> "OE2" Residue "I ARG 186": "NH1" <-> "NH2" Residue "I ASP 223": "OD1" <-> "OD2" Residue "I GLU 262": "OE1" <-> "OE2" Residue "I GLU 269": "OE1" <-> "OE2" Residue "I ASP 301": "OD1" <-> "OD2" Residue "I PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 305": "OE1" <-> "OE2" Residue "I TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 363": "OE1" <-> "OE2" Residue "I ASP 377": "OD1" <-> "OD2" Residue "I GLU 386": "OE1" <-> "OE2" Residue "I TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 407": "OE1" <-> "OE2" Residue "I GLU 417": "OE1" <-> "OE2" Residue "J ARG 186": "NH1" <-> "NH2" Residue "J ASP 223": "OD1" <-> "OD2" Residue "J GLU 262": "OE1" <-> "OE2" Residue "J GLU 269": "OE1" <-> "OE2" Residue "J ASP 301": "OD1" <-> "OD2" Residue "J PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 305": "OE1" <-> "OE2" Residue "J TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 363": "OE1" <-> "OE2" Residue "J ASP 377": "OD1" <-> "OD2" Residue "J GLU 386": "OE1" <-> "OE2" Residue "J TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 407": "OE1" <-> "OE2" Residue "J GLU 417": "OE1" <-> "OE2" Residue "K ARG 186": "NH1" <-> "NH2" Residue "K ASP 223": "OD1" <-> "OD2" Residue "K GLU 262": "OE1" <-> "OE2" Residue "K GLU 269": "OE1" <-> "OE2" Residue "K ASP 301": "OD1" <-> "OD2" Residue "K PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 305": "OE1" <-> "OE2" Residue "K TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 363": "OE1" <-> "OE2" Residue "K ASP 377": "OD1" <-> "OD2" Residue "K GLU 386": "OE1" <-> "OE2" Residue "K TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 407": "OE1" <-> "OE2" Residue "K GLU 417": "OE1" <-> "OE2" Residue "L ARG 186": "NH1" <-> "NH2" Residue "L ASP 223": "OD1" <-> "OD2" Residue "L GLU 262": "OE1" <-> "OE2" Residue "L GLU 269": "OE1" <-> "OE2" Residue "L ASP 301": "OD1" <-> "OD2" Residue "L PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 305": "OE1" <-> "OE2" Residue "L TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 363": "OE1" <-> "OE2" Residue "L ASP 377": "OD1" <-> "OD2" Residue "L GLU 386": "OE1" <-> "OE2" Residue "L TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 407": "OE1" <-> "OE2" Residue "L GLU 417": "OE1" <-> "OE2" Residue "M ARG 186": "NH1" <-> "NH2" Residue "M ASP 223": "OD1" <-> "OD2" Residue "M GLU 262": "OE1" <-> "OE2" Residue "M GLU 269": "OE1" <-> "OE2" Residue "M ASP 301": "OD1" <-> "OD2" Residue "M PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 305": "OE1" <-> "OE2" Residue "M TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 363": "OE1" <-> "OE2" Residue "M ASP 377": "OD1" <-> "OD2" Residue "M GLU 386": "OE1" <-> "OE2" Residue "M TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 407": "OE1" <-> "OE2" Residue "M GLU 417": "OE1" <-> "OE2" Residue "N ARG 186": "NH1" <-> "NH2" Residue "N ASP 223": "OD1" <-> "OD2" Residue "N GLU 262": "OE1" <-> "OE2" Residue "N GLU 269": "OE1" <-> "OE2" Residue "N ASP 301": "OD1" <-> "OD2" Residue "N PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 305": "OE1" <-> "OE2" Residue "N TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 363": "OE1" <-> "OE2" Residue "N ASP 377": "OD1" <-> "OD2" Residue "N GLU 386": "OE1" <-> "OE2" Residue "N TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 407": "OE1" <-> "OE2" Residue "N GLU 417": "OE1" <-> "OE2" Residue "O ARG 186": "NH1" <-> "NH2" Residue "O ASP 223": "OD1" <-> "OD2" Residue "O GLU 262": "OE1" <-> "OE2" Residue "O GLU 269": "OE1" <-> "OE2" Residue "O ASP 301": "OD1" <-> "OD2" Residue "O PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 305": "OE1" <-> "OE2" Residue "O TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 363": "OE1" <-> "OE2" Residue "O ASP 377": "OD1" <-> "OD2" Residue "O GLU 386": "OE1" <-> "OE2" Residue "O TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 407": "OE1" <-> "OE2" Residue "O GLU 417": "OE1" <-> "OE2" Residue "P ARG 186": "NH1" <-> "NH2" Residue "P ASP 223": "OD1" <-> "OD2" Residue "P GLU 262": "OE1" <-> "OE2" Residue "P GLU 269": "OE1" <-> "OE2" Residue "P ASP 301": "OD1" <-> "OD2" Residue "P PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 305": "OE1" <-> "OE2" Residue "P TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 363": "OE1" <-> "OE2" Residue "P ASP 377": "OD1" <-> "OD2" Residue "P GLU 386": "OE1" <-> "OE2" Residue "P TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 407": "OE1" <-> "OE2" Residue "P GLU 417": "OE1" <-> "OE2" Residue "Q ARG 186": "NH1" <-> "NH2" Residue "Q ASP 223": "OD1" <-> "OD2" Residue "Q GLU 262": "OE1" <-> "OE2" Residue "Q GLU 269": "OE1" <-> "OE2" Residue "Q ASP 301": "OD1" <-> "OD2" Residue "Q PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 305": "OE1" <-> "OE2" Residue "Q TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 363": "OE1" <-> "OE2" Residue "Q ASP 377": "OD1" <-> "OD2" Residue "Q GLU 386": "OE1" <-> "OE2" Residue "Q TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 407": "OE1" <-> "OE2" Residue "Q GLU 417": "OE1" <-> "OE2" Residue "R ARG 186": "NH1" <-> "NH2" Residue "R ASP 223": "OD1" <-> "OD2" Residue "R GLU 262": "OE1" <-> "OE2" Residue "R GLU 269": "OE1" <-> "OE2" Residue "R ASP 301": "OD1" <-> "OD2" Residue "R PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 305": "OE1" <-> "OE2" Residue "R TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 363": "OE1" <-> "OE2" Residue "R ASP 377": "OD1" <-> "OD2" Residue "R GLU 386": "OE1" <-> "OE2" Residue "R TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 407": "OE1" <-> "OE2" Residue "R GLU 417": "OE1" <-> "OE2" Residue "S ARG 186": "NH1" <-> "NH2" Residue "S ASP 223": "OD1" <-> "OD2" Residue "S GLU 262": "OE1" <-> "OE2" Residue "S GLU 269": "OE1" <-> "OE2" Residue "S ASP 301": "OD1" <-> "OD2" Residue "S PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 305": "OE1" <-> "OE2" Residue "S TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 363": "OE1" <-> "OE2" Residue "S ASP 377": "OD1" <-> "OD2" Residue "S GLU 386": "OE1" <-> "OE2" Residue "S TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 407": "OE1" <-> "OE2" Residue "S GLU 417": "OE1" <-> "OE2" Residue "T ARG 186": "NH1" <-> "NH2" Residue "T ASP 223": "OD1" <-> "OD2" Residue "T GLU 262": "OE1" <-> "OE2" Residue "T GLU 269": "OE1" <-> "OE2" Residue "T ASP 301": "OD1" <-> "OD2" Residue "T PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 305": "OE1" <-> "OE2" Residue "T TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 363": "OE1" <-> "OE2" Residue "T ASP 377": "OD1" <-> "OD2" Residue "T GLU 386": "OE1" <-> "OE2" Residue "T TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 407": "OE1" <-> "OE2" Residue "T GLU 417": "OE1" <-> "OE2" Residue "U ARG 186": "NH1" <-> "NH2" Residue "U ASP 223": "OD1" <-> "OD2" Residue "U GLU 262": "OE1" <-> "OE2" Residue "U GLU 269": "OE1" <-> "OE2" Residue "U ASP 301": "OD1" <-> "OD2" Residue "U PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 305": "OE1" <-> "OE2" Residue "U TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 363": "OE1" <-> "OE2" Residue "U ASP 377": "OD1" <-> "OD2" Residue "U GLU 386": "OE1" <-> "OE2" Residue "U TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 407": "OE1" <-> "OE2" Residue "U GLU 417": "OE1" <-> "OE2" Residue "V ARG 186": "NH1" <-> "NH2" Residue "V ASP 223": "OD1" <-> "OD2" Residue "V GLU 262": "OE1" <-> "OE2" Residue "V GLU 269": "OE1" <-> "OE2" Residue "V ASP 301": "OD1" <-> "OD2" Residue "V PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 305": "OE1" <-> "OE2" Residue "V TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 363": "OE1" <-> "OE2" Residue "V ASP 377": "OD1" <-> "OD2" Residue "V GLU 386": "OE1" <-> "OE2" Residue "V TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 407": "OE1" <-> "OE2" Residue "V GLU 417": "OE1" <-> "OE2" Residue "W ARG 186": "NH1" <-> "NH2" Residue "W ASP 223": "OD1" <-> "OD2" Residue "W GLU 262": "OE1" <-> "OE2" Residue "W GLU 269": "OE1" <-> "OE2" Residue "W ASP 301": "OD1" <-> "OD2" Residue "W PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 305": "OE1" <-> "OE2" Residue "W TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 363": "OE1" <-> "OE2" Residue "W ASP 377": "OD1" <-> "OD2" Residue "W GLU 386": "OE1" <-> "OE2" Residue "W TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 407": "OE1" <-> "OE2" Residue "W GLU 417": "OE1" <-> "OE2" Residue "X ARG 186": "NH1" <-> "NH2" Residue "X ASP 223": "OD1" <-> "OD2" Residue "X GLU 262": "OE1" <-> "OE2" Residue "X GLU 269": "OE1" <-> "OE2" Residue "X ASP 301": "OD1" <-> "OD2" Residue "X PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 305": "OE1" <-> "OE2" Residue "X TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 363": "OE1" <-> "OE2" Residue "X ASP 377": "OD1" <-> "OD2" Residue "X GLU 386": "OE1" <-> "OE2" Residue "X TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 407": "OE1" <-> "OE2" Residue "X GLU 417": "OE1" <-> "OE2" Residue "Y ARG 186": "NH1" <-> "NH2" Residue "Y ASP 223": "OD1" <-> "OD2" Residue "Y GLU 262": "OE1" <-> "OE2" Residue "Y GLU 269": "OE1" <-> "OE2" Residue "Y ASP 301": "OD1" <-> "OD2" Residue "Y PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 305": "OE1" <-> "OE2" Residue "Y TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 363": "OE1" <-> "OE2" Residue "Y ASP 377": "OD1" <-> "OD2" Residue "Y GLU 386": "OE1" <-> "OE2" Residue "Y TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 407": "OE1" <-> "OE2" Residue "Y GLU 417": "OE1" <-> "OE2" Residue "Z ARG 186": "NH1" <-> "NH2" Residue "Z ASP 223": "OD1" <-> "OD2" Residue "Z GLU 262": "OE1" <-> "OE2" Residue "Z GLU 269": "OE1" <-> "OE2" Residue "Z ASP 301": "OD1" <-> "OD2" Residue "Z PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 305": "OE1" <-> "OE2" Residue "Z TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 363": "OE1" <-> "OE2" Residue "Z ASP 377": "OD1" <-> "OD2" Residue "Z GLU 386": "OE1" <-> "OE2" Residue "Z TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 407": "OE1" <-> "OE2" Residue "Z GLU 417": "OE1" <-> "OE2" Residue "0 ARG 186": "NH1" <-> "NH2" Residue "0 ASP 223": "OD1" <-> "OD2" Residue "0 GLU 262": "OE1" <-> "OE2" Residue "0 GLU 269": "OE1" <-> "OE2" Residue "0 ASP 301": "OD1" <-> "OD2" Residue "0 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 305": "OE1" <-> "OE2" Residue "0 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 363": "OE1" <-> "OE2" Residue "0 ASP 377": "OD1" <-> "OD2" Residue "0 GLU 386": "OE1" <-> "OE2" Residue "0 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 407": "OE1" <-> "OE2" Residue "0 GLU 417": "OE1" <-> "OE2" Residue "1 ARG 186": "NH1" <-> "NH2" Residue "1 ASP 223": "OD1" <-> "OD2" Residue "1 GLU 262": "OE1" <-> "OE2" Residue "1 GLU 269": "OE1" <-> "OE2" Residue "1 ASP 301": "OD1" <-> "OD2" Residue "1 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 305": "OE1" <-> "OE2" Residue "1 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 363": "OE1" <-> "OE2" Residue "1 ASP 377": "OD1" <-> "OD2" Residue "1 GLU 386": "OE1" <-> "OE2" Residue "1 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 407": "OE1" <-> "OE2" Residue "1 GLU 417": "OE1" <-> "OE2" Residue "2 ARG 186": "NH1" <-> "NH2" Residue "2 ASP 223": "OD1" <-> "OD2" Residue "2 GLU 262": "OE1" <-> "OE2" Residue "2 GLU 269": "OE1" <-> "OE2" Residue "2 ASP 301": "OD1" <-> "OD2" Residue "2 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 305": "OE1" <-> "OE2" Residue "2 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 363": "OE1" <-> "OE2" Residue "2 ASP 377": "OD1" <-> "OD2" Residue "2 GLU 386": "OE1" <-> "OE2" Residue "2 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 407": "OE1" <-> "OE2" Residue "2 GLU 417": "OE1" <-> "OE2" Residue "3 ARG 186": "NH1" <-> "NH2" Residue "3 ASP 223": "OD1" <-> "OD2" Residue "3 GLU 262": "OE1" <-> "OE2" Residue "3 GLU 269": "OE1" <-> "OE2" Residue "3 ASP 301": "OD1" <-> "OD2" Residue "3 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 305": "OE1" <-> "OE2" Residue "3 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 363": "OE1" <-> "OE2" Residue "3 ASP 377": "OD1" <-> "OD2" Residue "3 GLU 386": "OE1" <-> "OE2" Residue "3 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 407": "OE1" <-> "OE2" Residue "3 GLU 417": "OE1" <-> "OE2" Residue "4 ARG 186": "NH1" <-> "NH2" Residue "4 ASP 223": "OD1" <-> "OD2" Residue "4 GLU 262": "OE1" <-> "OE2" Residue "4 GLU 269": "OE1" <-> "OE2" Residue "4 ASP 301": "OD1" <-> "OD2" Residue "4 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 305": "OE1" <-> "OE2" Residue "4 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 363": "OE1" <-> "OE2" Residue "4 ASP 377": "OD1" <-> "OD2" Residue "4 GLU 386": "OE1" <-> "OE2" Residue "4 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 407": "OE1" <-> "OE2" Residue "4 GLU 417": "OE1" <-> "OE2" Residue "5 ARG 186": "NH1" <-> "NH2" Residue "5 ASP 223": "OD1" <-> "OD2" Residue "5 GLU 262": "OE1" <-> "OE2" Residue "5 GLU 269": "OE1" <-> "OE2" Residue "5 ASP 301": "OD1" <-> "OD2" Residue "5 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 305": "OE1" <-> "OE2" Residue "5 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 363": "OE1" <-> "OE2" Residue "5 ASP 377": "OD1" <-> "OD2" Residue "5 GLU 386": "OE1" <-> "OE2" Residue "5 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 407": "OE1" <-> "OE2" Residue "5 GLU 417": "OE1" <-> "OE2" Residue "6 ARG 186": "NH1" <-> "NH2" Residue "6 ASP 223": "OD1" <-> "OD2" Residue "6 GLU 262": "OE1" <-> "OE2" Residue "6 GLU 269": "OE1" <-> "OE2" Residue "6 ASP 301": "OD1" <-> "OD2" Residue "6 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 305": "OE1" <-> "OE2" Residue "6 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 363": "OE1" <-> "OE2" Residue "6 ASP 377": "OD1" <-> "OD2" Residue "6 GLU 386": "OE1" <-> "OE2" Residue "6 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 407": "OE1" <-> "OE2" Residue "6 GLU 417": "OE1" <-> "OE2" Residue "7 ARG 186": "NH1" <-> "NH2" Residue "7 ASP 223": "OD1" <-> "OD2" Residue "7 GLU 262": "OE1" <-> "OE2" Residue "7 GLU 269": "OE1" <-> "OE2" Residue "7 ASP 301": "OD1" <-> "OD2" Residue "7 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 305": "OE1" <-> "OE2" Residue "7 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 363": "OE1" <-> "OE2" Residue "7 ASP 377": "OD1" <-> "OD2" Residue "7 GLU 386": "OE1" <-> "OE2" Residue "7 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 407": "OE1" <-> "OE2" Residue "7 GLU 417": "OE1" <-> "OE2" Residue "8 ARG 186": "NH1" <-> "NH2" Residue "8 ASP 223": "OD1" <-> "OD2" Residue "8 GLU 262": "OE1" <-> "OE2" Residue "8 GLU 269": "OE1" <-> "OE2" Residue "8 ASP 301": "OD1" <-> "OD2" Residue "8 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 305": "OE1" <-> "OE2" Residue "8 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 363": "OE1" <-> "OE2" Residue "8 ASP 377": "OD1" <-> "OD2" Residue "8 GLU 386": "OE1" <-> "OE2" Residue "8 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 407": "OE1" <-> "OE2" Residue "8 GLU 417": "OE1" <-> "OE2" Residue "9 ARG 186": "NH1" <-> "NH2" Residue "9 ASP 223": "OD1" <-> "OD2" Residue "9 GLU 262": "OE1" <-> "OE2" Residue "9 GLU 269": "OE1" <-> "OE2" Residue "9 ASP 301": "OD1" <-> "OD2" Residue "9 PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 305": "OE1" <-> "OE2" Residue "9 TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 363": "OE1" <-> "OE2" Residue "9 ASP 377": "OD1" <-> "OD2" Residue "9 GLU 386": "OE1" <-> "OE2" Residue "9 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 407": "OE1" <-> "OE2" Residue "9 GLU 417": "OE1" <-> "OE2" Residue "a ARG 186": "NH1" <-> "NH2" Residue "a ASP 223": "OD1" <-> "OD2" Residue "a GLU 262": "OE1" <-> "OE2" Residue "a GLU 269": "OE1" <-> "OE2" Residue "a ASP 301": "OD1" <-> "OD2" Residue "a PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 305": "OE1" <-> "OE2" Residue "a TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 363": "OE1" <-> "OE2" Residue "a ASP 377": "OD1" <-> "OD2" Residue "a GLU 386": "OE1" <-> "OE2" Residue "a TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 407": "OE1" <-> "OE2" Residue "a GLU 417": "OE1" <-> "OE2" Residue "b ARG 186": "NH1" <-> "NH2" Residue "b ASP 223": "OD1" <-> "OD2" Residue "b GLU 262": "OE1" <-> "OE2" Residue "b GLU 269": "OE1" <-> "OE2" Residue "b ASP 301": "OD1" <-> "OD2" Residue "b PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 305": "OE1" <-> "OE2" Residue "b TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 363": "OE1" <-> "OE2" Residue "b ASP 377": "OD1" <-> "OD2" Residue "b GLU 386": "OE1" <-> "OE2" Residue "b TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 407": "OE1" <-> "OE2" Residue "b GLU 417": "OE1" <-> "OE2" Residue "c ARG 186": "NH1" <-> "NH2" Residue "c ASP 223": "OD1" <-> "OD2" Residue "c GLU 262": "OE1" <-> "OE2" Residue "c GLU 269": "OE1" <-> "OE2" Residue "c ASP 301": "OD1" <-> "OD2" Residue "c PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 305": "OE1" <-> "OE2" Residue "c TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 363": "OE1" <-> "OE2" Residue "c ASP 377": "OD1" <-> "OD2" Residue "c GLU 386": "OE1" <-> "OE2" Residue "c TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 407": "OE1" <-> "OE2" Residue "c GLU 417": "OE1" <-> "OE2" Residue "d ARG 186": "NH1" <-> "NH2" Residue "d ASP 223": "OD1" <-> "OD2" Residue "d GLU 262": "OE1" <-> "OE2" Residue "d GLU 269": "OE1" <-> "OE2" Residue "d ASP 301": "OD1" <-> "OD2" Residue "d PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 305": "OE1" <-> "OE2" Residue "d TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 363": "OE1" <-> "OE2" Residue "d ASP 377": "OD1" <-> "OD2" Residue "d GLU 386": "OE1" <-> "OE2" Residue "d TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 407": "OE1" <-> "OE2" Residue "d GLU 417": "OE1" <-> "OE2" Residue "e ARG 186": "NH1" <-> "NH2" Residue "e ASP 223": "OD1" <-> "OD2" Residue "e GLU 262": "OE1" <-> "OE2" Residue "e GLU 269": "OE1" <-> "OE2" Residue "e ASP 301": "OD1" <-> "OD2" Residue "e PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 305": "OE1" <-> "OE2" Residue "e TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 363": "OE1" <-> "OE2" Residue "e ASP 377": "OD1" <-> "OD2" Residue "e GLU 386": "OE1" <-> "OE2" Residue "e TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 407": "OE1" <-> "OE2" Residue "e GLU 417": "OE1" <-> "OE2" Residue "f ARG 186": "NH1" <-> "NH2" Residue "f ASP 223": "OD1" <-> "OD2" Residue "f GLU 262": "OE1" <-> "OE2" Residue "f GLU 269": "OE1" <-> "OE2" Residue "f ASP 301": "OD1" <-> "OD2" Residue "f PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 305": "OE1" <-> "OE2" Residue "f TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 363": "OE1" <-> "OE2" Residue "f ASP 377": "OD1" <-> "OD2" Residue "f GLU 386": "OE1" <-> "OE2" Residue "f TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 407": "OE1" <-> "OE2" Residue "f GLU 417": "OE1" <-> "OE2" Residue "g ARG 186": "NH1" <-> "NH2" Residue "g ASP 223": "OD1" <-> "OD2" Residue "g GLU 262": "OE1" <-> "OE2" Residue "g GLU 269": "OE1" <-> "OE2" Residue "g ASP 301": "OD1" <-> "OD2" Residue "g PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 305": "OE1" <-> "OE2" Residue "g TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 363": "OE1" <-> "OE2" Residue "g ASP 377": "OD1" <-> "OD2" Residue "g GLU 386": "OE1" <-> "OE2" Residue "g TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 407": "OE1" <-> "OE2" Residue "g GLU 417": "OE1" <-> "OE2" Residue "h ARG 186": "NH1" <-> "NH2" Residue "h ASP 223": "OD1" <-> "OD2" Residue "h GLU 262": "OE1" <-> "OE2" Residue "h GLU 269": "OE1" <-> "OE2" Residue "h ASP 301": "OD1" <-> "OD2" Residue "h PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 305": "OE1" <-> "OE2" Residue "h TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 363": "OE1" <-> "OE2" Residue "h ASP 377": "OD1" <-> "OD2" Residue "h GLU 386": "OE1" <-> "OE2" Residue "h TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 407": "OE1" <-> "OE2" Residue "h GLU 417": "OE1" <-> "OE2" Residue "i ARG 186": "NH1" <-> "NH2" Residue "i ASP 223": "OD1" <-> "OD2" Residue "i GLU 262": "OE1" <-> "OE2" Residue "i GLU 269": "OE1" <-> "OE2" Residue "i ASP 301": "OD1" <-> "OD2" Residue "i PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 305": "OE1" <-> "OE2" Residue "i TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 363": "OE1" <-> "OE2" Residue "i ASP 377": "OD1" <-> "OD2" Residue "i GLU 386": "OE1" <-> "OE2" Residue "i TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 407": "OE1" <-> "OE2" Residue "i GLU 417": "OE1" <-> "OE2" Residue "j ARG 186": "NH1" <-> "NH2" Residue "j ASP 223": "OD1" <-> "OD2" Residue "j GLU 262": "OE1" <-> "OE2" Residue "j GLU 269": "OE1" <-> "OE2" Residue "j ASP 301": "OD1" <-> "OD2" Residue "j PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 305": "OE1" <-> "OE2" Residue "j TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 363": "OE1" <-> "OE2" Residue "j ASP 377": "OD1" <-> "OD2" Residue "j GLU 386": "OE1" <-> "OE2" Residue "j TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 407": "OE1" <-> "OE2" Residue "j GLU 417": "OE1" <-> "OE2" Residue "k ARG 186": "NH1" <-> "NH2" Residue "k ASP 223": "OD1" <-> "OD2" Residue "k GLU 262": "OE1" <-> "OE2" Residue "k GLU 269": "OE1" <-> "OE2" Residue "k ASP 301": "OD1" <-> "OD2" Residue "k PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 305": "OE1" <-> "OE2" Residue "k TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 363": "OE1" <-> "OE2" Residue "k ASP 377": "OD1" <-> "OD2" Residue "k GLU 386": "OE1" <-> "OE2" Residue "k TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 407": "OE1" <-> "OE2" Residue "k GLU 417": "OE1" <-> "OE2" Residue "l ARG 186": "NH1" <-> "NH2" Residue "l ASP 223": "OD1" <-> "OD2" Residue "l GLU 262": "OE1" <-> "OE2" Residue "l GLU 269": "OE1" <-> "OE2" Residue "l ASP 301": "OD1" <-> "OD2" Residue "l PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 305": "OE1" <-> "OE2" Residue "l TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 363": "OE1" <-> "OE2" Residue "l ASP 377": "OD1" <-> "OD2" Residue "l GLU 386": "OE1" <-> "OE2" Residue "l TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 407": "OE1" <-> "OE2" Residue "l GLU 417": "OE1" <-> "OE2" Residue "m ARG 186": "NH1" <-> "NH2" Residue "m ASP 223": "OD1" <-> "OD2" Residue "m GLU 262": "OE1" <-> "OE2" Residue "m GLU 269": "OE1" <-> "OE2" Residue "m ASP 301": "OD1" <-> "OD2" Residue "m PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 305": "OE1" <-> "OE2" Residue "m TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 363": "OE1" <-> "OE2" Residue "m ASP 377": "OD1" <-> "OD2" Residue "m GLU 386": "OE1" <-> "OE2" Residue "m TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 407": "OE1" <-> "OE2" Residue "m GLU 417": "OE1" <-> "OE2" Residue "n ARG 186": "NH1" <-> "NH2" Residue "n ASP 223": "OD1" <-> "OD2" Residue "n GLU 262": "OE1" <-> "OE2" Residue "n GLU 269": "OE1" <-> "OE2" Residue "n ASP 301": "OD1" <-> "OD2" Residue "n PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 305": "OE1" <-> "OE2" Residue "n TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 363": "OE1" <-> "OE2" Residue "n ASP 377": "OD1" <-> "OD2" Residue "n GLU 386": "OE1" <-> "OE2" Residue "n TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 407": "OE1" <-> "OE2" Residue "n GLU 417": "OE1" <-> "OE2" Residue "o ARG 186": "NH1" <-> "NH2" Residue "o ASP 223": "OD1" <-> "OD2" Residue "o GLU 262": "OE1" <-> "OE2" Residue "o GLU 269": "OE1" <-> "OE2" Residue "o ASP 301": "OD1" <-> "OD2" Residue "o PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 305": "OE1" <-> "OE2" Residue "o TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 363": "OE1" <-> "OE2" Residue "o ASP 377": "OD1" <-> "OD2" Residue "o GLU 386": "OE1" <-> "OE2" Residue "o TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 407": "OE1" <-> "OE2" Residue "o GLU 417": "OE1" <-> "OE2" Residue "p ARG 186": "NH1" <-> "NH2" Residue "p ASP 223": "OD1" <-> "OD2" Residue "p GLU 262": "OE1" <-> "OE2" Residue "p GLU 269": "OE1" <-> "OE2" Residue "p ASP 301": "OD1" <-> "OD2" Residue "p PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 305": "OE1" <-> "OE2" Residue "p TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 363": "OE1" <-> "OE2" Residue "p ASP 377": "OD1" <-> "OD2" Residue "p GLU 386": "OE1" <-> "OE2" Residue "p TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 407": "OE1" <-> "OE2" Residue "p GLU 417": "OE1" <-> "OE2" Residue "q ARG 186": "NH1" <-> "NH2" Residue "q ASP 223": "OD1" <-> "OD2" Residue "q GLU 262": "OE1" <-> "OE2" Residue "q GLU 269": "OE1" <-> "OE2" Residue "q ASP 301": "OD1" <-> "OD2" Residue "q PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 305": "OE1" <-> "OE2" Residue "q TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 363": "OE1" <-> "OE2" Residue "q ASP 377": "OD1" <-> "OD2" Residue "q GLU 386": "OE1" <-> "OE2" Residue "q TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 407": "OE1" <-> "OE2" Residue "q GLU 417": "OE1" <-> "OE2" Residue "r ARG 186": "NH1" <-> "NH2" Residue "r ASP 223": "OD1" <-> "OD2" Residue "r GLU 262": "OE1" <-> "OE2" Residue "r GLU 269": "OE1" <-> "OE2" Residue "r ASP 301": "OD1" <-> "OD2" Residue "r PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 305": "OE1" <-> "OE2" Residue "r TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 363": "OE1" <-> "OE2" Residue "r ASP 377": "OD1" <-> "OD2" Residue "r GLU 386": "OE1" <-> "OE2" Residue "r TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 407": "OE1" <-> "OE2" Residue "r GLU 417": "OE1" <-> "OE2" Residue "s ARG 186": "NH1" <-> "NH2" Residue "s ASP 223": "OD1" <-> "OD2" Residue "s GLU 262": "OE1" <-> "OE2" Residue "s GLU 269": "OE1" <-> "OE2" Residue "s ASP 301": "OD1" <-> "OD2" Residue "s PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 305": "OE1" <-> "OE2" Residue "s TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 363": "OE1" <-> "OE2" Residue "s ASP 377": "OD1" <-> "OD2" Residue "s GLU 386": "OE1" <-> "OE2" Residue "s TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 407": "OE1" <-> "OE2" Residue "s GLU 417": "OE1" <-> "OE2" Residue "t ARG 186": "NH1" <-> "NH2" Residue "t ASP 223": "OD1" <-> "OD2" Residue "t GLU 262": "OE1" <-> "OE2" Residue "t GLU 269": "OE1" <-> "OE2" Residue "t ASP 301": "OD1" <-> "OD2" Residue "t PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 305": "OE1" <-> "OE2" Residue "t TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 363": "OE1" <-> "OE2" Residue "t ASP 377": "OD1" <-> "OD2" Residue "t GLU 386": "OE1" <-> "OE2" Residue "t TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 407": "OE1" <-> "OE2" Residue "t GLU 417": "OE1" <-> "OE2" Residue "u ARG 186": "NH1" <-> "NH2" Residue "u ASP 223": "OD1" <-> "OD2" Residue "u GLU 262": "OE1" <-> "OE2" Residue "u GLU 269": "OE1" <-> "OE2" Residue "u ASP 301": "OD1" <-> "OD2" Residue "u PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 305": "OE1" <-> "OE2" Residue "u TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 363": "OE1" <-> "OE2" Residue "u ASP 377": "OD1" <-> "OD2" Residue "u GLU 386": "OE1" <-> "OE2" Residue "u TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 407": "OE1" <-> "OE2" Residue "u GLU 417": "OE1" <-> "OE2" Residue "v ARG 186": "NH1" <-> "NH2" Residue "v ASP 223": "OD1" <-> "OD2" Residue "v GLU 262": "OE1" <-> "OE2" Residue "v GLU 269": "OE1" <-> "OE2" Residue "v ASP 301": "OD1" <-> "OD2" Residue "v PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 305": "OE1" <-> "OE2" Residue "v TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 363": "OE1" <-> "OE2" Residue "v ASP 377": "OD1" <-> "OD2" Residue "v GLU 386": "OE1" <-> "OE2" Residue "v TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 407": "OE1" <-> "OE2" Residue "v GLU 417": "OE1" <-> "OE2" Residue "w ARG 186": "NH1" <-> "NH2" Residue "w ASP 223": "OD1" <-> "OD2" Residue "w GLU 262": "OE1" <-> "OE2" Residue "w GLU 269": "OE1" <-> "OE2" Residue "w ASP 301": "OD1" <-> "OD2" Residue "w PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 305": "OE1" <-> "OE2" Residue "w TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 363": "OE1" <-> "OE2" Residue "w ASP 377": "OD1" <-> "OD2" Residue "w GLU 386": "OE1" <-> "OE2" Residue "w TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 407": "OE1" <-> "OE2" Residue "w GLU 417": "OE1" <-> "OE2" Residue "x ARG 186": "NH1" <-> "NH2" Residue "x ASP 223": "OD1" <-> "OD2" Residue "x GLU 262": "OE1" <-> "OE2" Residue "x GLU 269": "OE1" <-> "OE2" Residue "x ASP 301": "OD1" <-> "OD2" Residue "x PHE 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 305": "OE1" <-> "OE2" Residue "x TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 363": "OE1" <-> "OE2" Residue "x ASP 377": "OD1" <-> "OD2" Residue "x GLU 386": "OE1" <-> "OE2" Residue "x TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 407": "OE1" <-> "OE2" Residue "x GLU 417": "OE1" <-> "OE2" Time to flip residues: 0.34s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5013/modules/chem_data/mon_lib" Total number of atoms: 148140 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "B" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "C" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "D" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "E" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "F" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "G" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "H" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "I" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "J" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "K" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "L" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "M" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "N" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "O" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "P" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "Q" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "R" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "S" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "T" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "U" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "V" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "W" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "X" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "Y" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "Z" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "0" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "1" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "2" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "3" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "4" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "5" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "6" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "7" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "8" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "9" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "a" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "b" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "c" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "d" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "e" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "f" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "g" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "h" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "i" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "j" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "k" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "l" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "m" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "n" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "o" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "p" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "q" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "r" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "s" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "t" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "u" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "v" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "w" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Chain: "x" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2469 Classifications: {'peptide': 324} Link IDs: {'PTRANS': 17, 'TRANS': 306} Time building chain proxies: 51.74, per 1000 atoms: 0.35 Number of scatterers: 148140 At special positions: 0 Unit cell: (240.264, 240.264, 240.264, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 300 16.00 O 29400 8.00 N 26100 7.00 C 92340 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: 43.58 Conformation dependent library (CDL) restraints added in 15.9 seconds 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35760 Finding SS restraints... Secondary structure from input PDB file: 300 helices and 240 sheets defined 9.0% alpha, 29.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.53 Creating SS restraints... Processing helix chain 'A' and resid 173 through 179 Processing helix chain 'A' and resid 254 through 258 Processing helix chain 'A' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET A 350 " --> pdb=" O THR A 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS A 351 " --> pdb=" O ARG A 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 347 through 351' Processing helix chain 'A' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN A 421 " --> pdb=" O GLU A 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 179 Processing helix chain 'B' and resid 254 through 258 Processing helix chain 'B' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET B 350 " --> pdb=" O THR B 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS B 351 " --> pdb=" O ARG B 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 347 through 351' Processing helix chain 'B' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU B 387 " --> pdb=" O PRO B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN B 421 " --> pdb=" O GLU B 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 173 through 179 Processing helix chain 'C' and resid 254 through 258 Processing helix chain 'C' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET C 350 " --> pdb=" O THR C 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS C 351 " --> pdb=" O ARG C 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 347 through 351' Processing helix chain 'C' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN C 421 " --> pdb=" O GLU C 417 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 179 Processing helix chain 'D' and resid 254 through 258 Processing helix chain 'D' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET D 350 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS D 351 " --> pdb=" O ARG D 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 347 through 351' Processing helix chain 'D' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU D 387 " --> pdb=" O PRO D 384 " (cutoff:3.500A) Processing helix chain 'D' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN D 421 " --> pdb=" O GLU D 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 179 Processing helix chain 'E' and resid 254 through 258 Processing helix chain 'E' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET E 350 " --> pdb=" O THR E 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS E 351 " --> pdb=" O ARG E 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 347 through 351' Processing helix chain 'E' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU E 387 " --> pdb=" O PRO E 384 " (cutoff:3.500A) Processing helix chain 'E' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN E 421 " --> pdb=" O GLU E 417 " (cutoff:3.500A) Processing helix chain 'F' and resid 173 through 179 Processing helix chain 'F' and resid 254 through 258 Processing helix chain 'F' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET F 350 " --> pdb=" O THR F 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS F 351 " --> pdb=" O ARG F 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 347 through 351' Processing helix chain 'F' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU F 387 " --> pdb=" O PRO F 384 " (cutoff:3.500A) Processing helix chain 'F' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN F 421 " --> pdb=" O GLU F 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 173 through 179 Processing helix chain 'G' and resid 254 through 258 Processing helix chain 'G' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET G 350 " --> pdb=" O THR G 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS G 351 " --> pdb=" O ARG G 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 347 through 351' Processing helix chain 'G' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU G 387 " --> pdb=" O PRO G 384 " (cutoff:3.500A) Processing helix chain 'G' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN G 421 " --> pdb=" O GLU G 417 " (cutoff:3.500A) Processing helix chain 'H' and resid 173 through 179 Processing helix chain 'H' and resid 254 through 258 Processing helix chain 'H' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET H 350 " --> pdb=" O THR H 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS H 351 " --> pdb=" O ARG H 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 347 through 351' Processing helix chain 'H' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU H 387 " --> pdb=" O PRO H 384 " (cutoff:3.500A) Processing helix chain 'H' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN H 421 " --> pdb=" O GLU H 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 173 through 179 Processing helix chain 'I' and resid 254 through 258 Processing helix chain 'I' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET I 350 " --> pdb=" O THR I 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS I 351 " --> pdb=" O ARG I 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 347 through 351' Processing helix chain 'I' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU I 387 " --> pdb=" O PRO I 384 " (cutoff:3.500A) Processing helix chain 'I' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN I 421 " --> pdb=" O GLU I 417 " (cutoff:3.500A) Processing helix chain 'J' and resid 173 through 179 Processing helix chain 'J' and resid 254 through 258 Processing helix chain 'J' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET J 350 " --> pdb=" O THR J 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS J 351 " --> pdb=" O ARG J 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 347 through 351' Processing helix chain 'J' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU J 387 " --> pdb=" O PRO J 384 " (cutoff:3.500A) Processing helix chain 'J' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN J 421 " --> pdb=" O GLU J 417 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 179 Processing helix chain 'K' and resid 254 through 258 Processing helix chain 'K' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET K 350 " --> pdb=" O THR K 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS K 351 " --> pdb=" O ARG K 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 347 through 351' Processing helix chain 'K' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU K 387 " --> pdb=" O PRO K 384 " (cutoff:3.500A) Processing helix chain 'K' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN K 421 " --> pdb=" O GLU K 417 " (cutoff:3.500A) Processing helix chain 'L' and resid 173 through 179 Processing helix chain 'L' and resid 254 through 258 Processing helix chain 'L' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET L 350 " --> pdb=" O THR L 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS L 351 " --> pdb=" O ARG L 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 347 through 351' Processing helix chain 'L' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU L 387 " --> pdb=" O PRO L 384 " (cutoff:3.500A) Processing helix chain 'L' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN L 421 " --> pdb=" O GLU L 417 " (cutoff:3.500A) Processing helix chain 'M' and resid 173 through 179 Processing helix chain 'M' and resid 254 through 258 Processing helix chain 'M' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET M 350 " --> pdb=" O THR M 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS M 351 " --> pdb=" O ARG M 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 347 through 351' Processing helix chain 'M' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU M 387 " --> pdb=" O PRO M 384 " (cutoff:3.500A) Processing helix chain 'M' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN M 421 " --> pdb=" O GLU M 417 " (cutoff:3.500A) Processing helix chain 'N' and resid 173 through 179 Processing helix chain 'N' and resid 254 through 258 Processing helix chain 'N' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET N 350 " --> pdb=" O THR N 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS N 351 " --> pdb=" O ARG N 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 347 through 351' Processing helix chain 'N' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU N 387 " --> pdb=" O PRO N 384 " (cutoff:3.500A) Processing helix chain 'N' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN N 421 " --> pdb=" O GLU N 417 " (cutoff:3.500A) Processing helix chain 'O' and resid 173 through 179 Processing helix chain 'O' and resid 254 through 258 Processing helix chain 'O' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET O 350 " --> pdb=" O THR O 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS O 351 " --> pdb=" O ARG O 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 347 through 351' Processing helix chain 'O' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU O 387 " --> pdb=" O PRO O 384 " (cutoff:3.500A) Processing helix chain 'O' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN O 421 " --> pdb=" O GLU O 417 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 179 Processing helix chain 'P' and resid 254 through 258 Processing helix chain 'P' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET P 350 " --> pdb=" O THR P 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS P 351 " --> pdb=" O ARG P 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 347 through 351' Processing helix chain 'P' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU P 387 " --> pdb=" O PRO P 384 " (cutoff:3.500A) Processing helix chain 'P' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN P 421 " --> pdb=" O GLU P 417 " (cutoff:3.500A) Processing helix chain 'Q' and resid 173 through 179 Processing helix chain 'Q' and resid 254 through 258 Processing helix chain 'Q' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET Q 350 " --> pdb=" O THR Q 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS Q 351 " --> pdb=" O ARG Q 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 347 through 351' Processing helix chain 'Q' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU Q 387 " --> pdb=" O PRO Q 384 " (cutoff:3.500A) Processing helix chain 'Q' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN Q 421 " --> pdb=" O GLU Q 417 " (cutoff:3.500A) Processing helix chain 'R' and resid 173 through 179 Processing helix chain 'R' and resid 254 through 258 Processing helix chain 'R' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET R 350 " --> pdb=" O THR R 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS R 351 " --> pdb=" O ARG R 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 347 through 351' Processing helix chain 'R' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU R 387 " --> pdb=" O PRO R 384 " (cutoff:3.500A) Processing helix chain 'R' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN R 421 " --> pdb=" O GLU R 417 " (cutoff:3.500A) Processing helix chain 'S' and resid 173 through 179 Processing helix chain 'S' and resid 254 through 258 Processing helix chain 'S' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET S 350 " --> pdb=" O THR S 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS S 351 " --> pdb=" O ARG S 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 347 through 351' Processing helix chain 'S' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU S 387 " --> pdb=" O PRO S 384 " (cutoff:3.500A) Processing helix chain 'S' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN S 421 " --> pdb=" O GLU S 417 " (cutoff:3.500A) Processing helix chain 'T' and resid 173 through 179 Processing helix chain 'T' and resid 254 through 258 Processing helix chain 'T' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET T 350 " --> pdb=" O THR T 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS T 351 " --> pdb=" O ARG T 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 347 through 351' Processing helix chain 'T' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU T 387 " --> pdb=" O PRO T 384 " (cutoff:3.500A) Processing helix chain 'T' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN T 421 " --> pdb=" O GLU T 417 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 179 Processing helix chain 'U' and resid 254 through 258 Processing helix chain 'U' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET U 350 " --> pdb=" O THR U 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS U 351 " --> pdb=" O ARG U 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 347 through 351' Processing helix chain 'U' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU U 387 " --> pdb=" O PRO U 384 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN U 421 " --> pdb=" O GLU U 417 " (cutoff:3.500A) Processing helix chain 'V' and resid 173 through 179 Processing helix chain 'V' and resid 254 through 258 Processing helix chain 'V' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET V 350 " --> pdb=" O THR V 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS V 351 " --> pdb=" O ARG V 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 347 through 351' Processing helix chain 'V' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU V 387 " --> pdb=" O PRO V 384 " (cutoff:3.500A) Processing helix chain 'V' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN V 421 " --> pdb=" O GLU V 417 " (cutoff:3.500A) Processing helix chain 'W' and resid 173 through 179 Processing helix chain 'W' and resid 254 through 258 Processing helix chain 'W' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET W 350 " --> pdb=" O THR W 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS W 351 " --> pdb=" O ARG W 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 347 through 351' Processing helix chain 'W' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU W 387 " --> pdb=" O PRO W 384 " (cutoff:3.500A) Processing helix chain 'W' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN W 421 " --> pdb=" O GLU W 417 " (cutoff:3.500A) Processing helix chain 'X' and resid 173 through 179 Processing helix chain 'X' and resid 254 through 258 Processing helix chain 'X' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET X 350 " --> pdb=" O THR X 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS X 351 " --> pdb=" O ARG X 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 347 through 351' Processing helix chain 'X' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU X 387 " --> pdb=" O PRO X 384 " (cutoff:3.500A) Processing helix chain 'X' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN X 421 " --> pdb=" O GLU X 417 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 179 Processing helix chain 'Y' and resid 254 through 258 Processing helix chain 'Y' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET Y 350 " --> pdb=" O THR Y 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS Y 351 " --> pdb=" O ARG Y 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 347 through 351' Processing helix chain 'Y' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU Y 387 " --> pdb=" O PRO Y 384 " (cutoff:3.500A) Processing helix chain 'Y' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN Y 421 " --> pdb=" O GLU Y 417 " (cutoff:3.500A) Processing helix chain 'Z' and resid 173 through 179 Processing helix chain 'Z' and resid 254 through 258 Processing helix chain 'Z' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET Z 350 " --> pdb=" O THR Z 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS Z 351 " --> pdb=" O ARG Z 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 347 through 351' Processing helix chain 'Z' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU Z 387 " --> pdb=" O PRO Z 384 " (cutoff:3.500A) Processing helix chain 'Z' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN Z 421 " --> pdb=" O GLU Z 417 " (cutoff:3.500A) Processing helix chain '0' and resid 173 through 179 Processing helix chain '0' and resid 254 through 258 Processing helix chain '0' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET 0 350 " --> pdb=" O THR 0 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 0 351 " --> pdb=" O ARG 0 348 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 347 through 351' Processing helix chain '0' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 0 387 " --> pdb=" O PRO 0 384 " (cutoff:3.500A) Processing helix chain '0' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN 0 421 " --> pdb=" O GLU 0 417 " (cutoff:3.500A) Processing helix chain '1' and resid 173 through 179 Processing helix chain '1' and resid 254 through 258 Processing helix chain '1' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET 1 350 " --> pdb=" O THR 1 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 1 351 " --> pdb=" O ARG 1 348 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 347 through 351' Processing helix chain '1' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 1 387 " --> pdb=" O PRO 1 384 " (cutoff:3.500A) Processing helix chain '1' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN 1 421 " --> pdb=" O GLU 1 417 " (cutoff:3.500A) Processing helix chain '2' and resid 173 through 179 Processing helix chain '2' and resid 254 through 258 Processing helix chain '2' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET 2 350 " --> pdb=" O THR 2 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS 2 351 " --> pdb=" O ARG 2 348 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 347 through 351' Processing helix chain '2' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 2 387 " --> pdb=" O PRO 2 384 " (cutoff:3.500A) Processing helix chain '2' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN 2 421 " --> pdb=" O GLU 2 417 " (cutoff:3.500A) Processing helix chain '3' and resid 173 through 179 Processing helix chain '3' and resid 254 through 258 Processing helix chain '3' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET 3 350 " --> pdb=" O THR 3 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 3 351 " --> pdb=" O ARG 3 348 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 347 through 351' Processing helix chain '3' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 3 387 " --> pdb=" O PRO 3 384 " (cutoff:3.500A) Processing helix chain '3' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN 3 421 " --> pdb=" O GLU 3 417 " (cutoff:3.500A) Processing helix chain '4' and resid 173 through 179 Processing helix chain '4' and resid 254 through 258 Processing helix chain '4' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET 4 350 " --> pdb=" O THR 4 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 4 351 " --> pdb=" O ARG 4 348 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 347 through 351' Processing helix chain '4' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 4 387 " --> pdb=" O PRO 4 384 " (cutoff:3.500A) Processing helix chain '4' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN 4 421 " --> pdb=" O GLU 4 417 " (cutoff:3.500A) Processing helix chain '5' and resid 173 through 179 Processing helix chain '5' and resid 254 through 258 Processing helix chain '5' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET 5 350 " --> pdb=" O THR 5 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 5 351 " --> pdb=" O ARG 5 348 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 347 through 351' Processing helix chain '5' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 5 387 " --> pdb=" O PRO 5 384 " (cutoff:3.500A) Processing helix chain '5' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN 5 421 " --> pdb=" O GLU 5 417 " (cutoff:3.500A) Processing helix chain '6' and resid 173 through 179 Processing helix chain '6' and resid 254 through 258 Processing helix chain '6' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET 6 350 " --> pdb=" O THR 6 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 6 351 " --> pdb=" O ARG 6 348 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 347 through 351' Processing helix chain '6' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 6 387 " --> pdb=" O PRO 6 384 " (cutoff:3.500A) Processing helix chain '6' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN 6 421 " --> pdb=" O GLU 6 417 " (cutoff:3.500A) Processing helix chain '7' and resid 173 through 179 Processing helix chain '7' and resid 254 through 258 Processing helix chain '7' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET 7 350 " --> pdb=" O THR 7 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS 7 351 " --> pdb=" O ARG 7 348 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 347 through 351' Processing helix chain '7' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 7 387 " --> pdb=" O PRO 7 384 " (cutoff:3.500A) Processing helix chain '7' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN 7 421 " --> pdb=" O GLU 7 417 " (cutoff:3.500A) Processing helix chain '8' and resid 173 through 179 Processing helix chain '8' and resid 254 through 258 Processing helix chain '8' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET 8 350 " --> pdb=" O THR 8 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 8 351 " --> pdb=" O ARG 8 348 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 347 through 351' Processing helix chain '8' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 8 387 " --> pdb=" O PRO 8 384 " (cutoff:3.500A) Processing helix chain '8' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN 8 421 " --> pdb=" O GLU 8 417 " (cutoff:3.500A) Processing helix chain '9' and resid 173 through 179 Processing helix chain '9' and resid 254 through 258 Processing helix chain '9' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET 9 350 " --> pdb=" O THR 9 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS 9 351 " --> pdb=" O ARG 9 348 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 347 through 351' Processing helix chain '9' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU 9 387 " --> pdb=" O PRO 9 384 " (cutoff:3.500A) Processing helix chain '9' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN 9 421 " --> pdb=" O GLU 9 417 " (cutoff:3.500A) Processing helix chain 'a' and resid 173 through 179 Processing helix chain 'a' and resid 254 through 258 Processing helix chain 'a' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET a 350 " --> pdb=" O THR a 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS a 351 " --> pdb=" O ARG a 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 347 through 351' Processing helix chain 'a' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU a 387 " --> pdb=" O PRO a 384 " (cutoff:3.500A) Processing helix chain 'a' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN a 421 " --> pdb=" O GLU a 417 " (cutoff:3.500A) Processing helix chain 'b' and resid 173 through 179 Processing helix chain 'b' and resid 254 through 258 Processing helix chain 'b' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET b 350 " --> pdb=" O THR b 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS b 351 " --> pdb=" O ARG b 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 347 through 351' Processing helix chain 'b' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU b 387 " --> pdb=" O PRO b 384 " (cutoff:3.500A) Processing helix chain 'b' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN b 421 " --> pdb=" O GLU b 417 " (cutoff:3.500A) Processing helix chain 'c' and resid 173 through 179 Processing helix chain 'c' and resid 254 through 258 Processing helix chain 'c' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET c 350 " --> pdb=" O THR c 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS c 351 " --> pdb=" O ARG c 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 347 through 351' Processing helix chain 'c' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU c 387 " --> pdb=" O PRO c 384 " (cutoff:3.500A) Processing helix chain 'c' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN c 421 " --> pdb=" O GLU c 417 " (cutoff:3.500A) Processing helix chain 'd' and resid 173 through 179 Processing helix chain 'd' and resid 254 through 258 Processing helix chain 'd' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET d 350 " --> pdb=" O THR d 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS d 351 " --> pdb=" O ARG d 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 347 through 351' Processing helix chain 'd' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU d 387 " --> pdb=" O PRO d 384 " (cutoff:3.500A) Processing helix chain 'd' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN d 421 " --> pdb=" O GLU d 417 " (cutoff:3.500A) Processing helix chain 'e' and resid 173 through 179 Processing helix chain 'e' and resid 254 through 258 Processing helix chain 'e' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET e 350 " --> pdb=" O THR e 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS e 351 " --> pdb=" O ARG e 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 347 through 351' Processing helix chain 'e' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU e 387 " --> pdb=" O PRO e 384 " (cutoff:3.500A) Processing helix chain 'e' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN e 421 " --> pdb=" O GLU e 417 " (cutoff:3.500A) Processing helix chain 'f' and resid 173 through 179 Processing helix chain 'f' and resid 254 through 258 Processing helix chain 'f' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET f 350 " --> pdb=" O THR f 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS f 351 " --> pdb=" O ARG f 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 347 through 351' Processing helix chain 'f' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU f 387 " --> pdb=" O PRO f 384 " (cutoff:3.500A) Processing helix chain 'f' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN f 421 " --> pdb=" O GLU f 417 " (cutoff:3.500A) Processing helix chain 'g' and resid 173 through 179 Processing helix chain 'g' and resid 254 through 258 Processing helix chain 'g' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET g 350 " --> pdb=" O THR g 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS g 351 " --> pdb=" O ARG g 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 347 through 351' Processing helix chain 'g' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU g 387 " --> pdb=" O PRO g 384 " (cutoff:3.500A) Processing helix chain 'g' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN g 421 " --> pdb=" O GLU g 417 " (cutoff:3.500A) Processing helix chain 'h' and resid 173 through 179 Processing helix chain 'h' and resid 254 through 258 Processing helix chain 'h' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET h 350 " --> pdb=" O THR h 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS h 351 " --> pdb=" O ARG h 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 347 through 351' Processing helix chain 'h' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU h 387 " --> pdb=" O PRO h 384 " (cutoff:3.500A) Processing helix chain 'h' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN h 421 " --> pdb=" O GLU h 417 " (cutoff:3.500A) Processing helix chain 'i' and resid 173 through 179 Processing helix chain 'i' and resid 254 through 258 Processing helix chain 'i' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET i 350 " --> pdb=" O THR i 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS i 351 " --> pdb=" O ARG i 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 347 through 351' Processing helix chain 'i' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU i 387 " --> pdb=" O PRO i 384 " (cutoff:3.500A) Processing helix chain 'i' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN i 421 " --> pdb=" O GLU i 417 " (cutoff:3.500A) Processing helix chain 'j' and resid 173 through 179 Processing helix chain 'j' and resid 254 through 258 Processing helix chain 'j' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET j 350 " --> pdb=" O THR j 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS j 351 " --> pdb=" O ARG j 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 347 through 351' Processing helix chain 'j' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU j 387 " --> pdb=" O PRO j 384 " (cutoff:3.500A) Processing helix chain 'j' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN j 421 " --> pdb=" O GLU j 417 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 179 Processing helix chain 'k' and resid 254 through 258 Processing helix chain 'k' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET k 350 " --> pdb=" O THR k 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS k 351 " --> pdb=" O ARG k 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 347 through 351' Processing helix chain 'k' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU k 387 " --> pdb=" O PRO k 384 " (cutoff:3.500A) Processing helix chain 'k' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN k 421 " --> pdb=" O GLU k 417 " (cutoff:3.500A) Processing helix chain 'l' and resid 173 through 179 Processing helix chain 'l' and resid 254 through 258 Processing helix chain 'l' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET l 350 " --> pdb=" O THR l 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS l 351 " --> pdb=" O ARG l 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 347 through 351' Processing helix chain 'l' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU l 387 " --> pdb=" O PRO l 384 " (cutoff:3.500A) Processing helix chain 'l' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN l 421 " --> pdb=" O GLU l 417 " (cutoff:3.500A) Processing helix chain 'm' and resid 173 through 179 Processing helix chain 'm' and resid 254 through 258 Processing helix chain 'm' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET m 350 " --> pdb=" O THR m 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS m 351 " --> pdb=" O ARG m 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 347 through 351' Processing helix chain 'm' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU m 387 " --> pdb=" O PRO m 384 " (cutoff:3.500A) Processing helix chain 'm' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN m 421 " --> pdb=" O GLU m 417 " (cutoff:3.500A) Processing helix chain 'n' and resid 173 through 179 Processing helix chain 'n' and resid 254 through 258 Processing helix chain 'n' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET n 350 " --> pdb=" O THR n 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS n 351 " --> pdb=" O ARG n 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 347 through 351' Processing helix chain 'n' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU n 387 " --> pdb=" O PRO n 384 " (cutoff:3.500A) Processing helix chain 'n' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN n 421 " --> pdb=" O GLU n 417 " (cutoff:3.500A) Processing helix chain 'o' and resid 173 through 179 Processing helix chain 'o' and resid 254 through 258 Processing helix chain 'o' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET o 350 " --> pdb=" O THR o 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS o 351 " --> pdb=" O ARG o 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 347 through 351' Processing helix chain 'o' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU o 387 " --> pdb=" O PRO o 384 " (cutoff:3.500A) Processing helix chain 'o' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN o 421 " --> pdb=" O GLU o 417 " (cutoff:3.500A) Processing helix chain 'p' and resid 173 through 179 Processing helix chain 'p' and resid 254 through 258 Processing helix chain 'p' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET p 350 " --> pdb=" O THR p 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS p 351 " --> pdb=" O ARG p 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 347 through 351' Processing helix chain 'p' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU p 387 " --> pdb=" O PRO p 384 " (cutoff:3.500A) Processing helix chain 'p' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN p 421 " --> pdb=" O GLU p 417 " (cutoff:3.500A) Processing helix chain 'q' and resid 173 through 179 Processing helix chain 'q' and resid 254 through 258 Processing helix chain 'q' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET q 350 " --> pdb=" O THR q 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS q 351 " --> pdb=" O ARG q 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 347 through 351' Processing helix chain 'q' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU q 387 " --> pdb=" O PRO q 384 " (cutoff:3.500A) Processing helix chain 'q' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN q 421 " --> pdb=" O GLU q 417 " (cutoff:3.500A) Processing helix chain 'r' and resid 173 through 179 Processing helix chain 'r' and resid 254 through 258 Processing helix chain 'r' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET r 350 " --> pdb=" O THR r 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS r 351 " --> pdb=" O ARG r 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 347 through 351' Processing helix chain 'r' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU r 387 " --> pdb=" O PRO r 384 " (cutoff:3.500A) Processing helix chain 'r' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN r 421 " --> pdb=" O GLU r 417 " (cutoff:3.500A) Processing helix chain 's' and resid 173 through 179 Processing helix chain 's' and resid 254 through 258 Processing helix chain 's' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET s 350 " --> pdb=" O THR s 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS s 351 " --> pdb=" O ARG s 348 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 347 through 351' Processing helix chain 's' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU s 387 " --> pdb=" O PRO s 384 " (cutoff:3.500A) Processing helix chain 's' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN s 421 " --> pdb=" O GLU s 417 " (cutoff:3.500A) Processing helix chain 't' and resid 173 through 179 Processing helix chain 't' and resid 254 through 258 Processing helix chain 't' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET t 350 " --> pdb=" O THR t 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS t 351 " --> pdb=" O ARG t 348 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 347 through 351' Processing helix chain 't' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU t 387 " --> pdb=" O PRO t 384 " (cutoff:3.500A) Processing helix chain 't' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN t 421 " --> pdb=" O GLU t 417 " (cutoff:3.500A) Processing helix chain 'u' and resid 173 through 179 Processing helix chain 'u' and resid 254 through 258 Processing helix chain 'u' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET u 350 " --> pdb=" O THR u 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS u 351 " --> pdb=" O ARG u 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 347 through 351' Processing helix chain 'u' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU u 387 " --> pdb=" O PRO u 384 " (cutoff:3.500A) Processing helix chain 'u' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN u 421 " --> pdb=" O GLU u 417 " (cutoff:3.500A) Processing helix chain 'v' and resid 173 through 179 Processing helix chain 'v' and resid 254 through 258 Processing helix chain 'v' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET v 350 " --> pdb=" O THR v 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS v 351 " --> pdb=" O ARG v 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 347 through 351' Processing helix chain 'v' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU v 387 " --> pdb=" O PRO v 384 " (cutoff:3.500A) Processing helix chain 'v' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN v 421 " --> pdb=" O GLU v 417 " (cutoff:3.500A) Processing helix chain 'w' and resid 173 through 179 Processing helix chain 'w' and resid 254 through 258 Processing helix chain 'w' and resid 347 through 351 removed outlier: 3.547A pdb=" N MET w 350 " --> pdb=" O THR w 347 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS w 351 " --> pdb=" O ARG w 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 347 through 351' Processing helix chain 'w' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU w 387 " --> pdb=" O PRO w 384 " (cutoff:3.500A) Processing helix chain 'w' and resid 415 through 421 removed outlier: 3.648A pdb=" N GLN w 421 " --> pdb=" O GLU w 417 " (cutoff:3.500A) Processing helix chain 'x' and resid 173 through 179 Processing helix chain 'x' and resid 254 through 258 Processing helix chain 'x' and resid 347 through 351 removed outlier: 3.548A pdb=" N MET x 350 " --> pdb=" O THR x 347 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS x 351 " --> pdb=" O ARG x 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 347 through 351' Processing helix chain 'x' and resid 384 through 388 removed outlier: 3.501A pdb=" N LEU x 387 " --> pdb=" O PRO x 384 " (cutoff:3.500A) Processing helix chain 'x' and resid 415 through 421 removed outlier: 3.649A pdb=" N GLN x 421 " --> pdb=" O GLU x 417 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 132 through 139 Processing sheet with id= 2, first strand: chain 'A' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU A 305 " --> pdb=" O ALA A 188 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU A 278 " --> pdb=" O LEU A 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA A 157 " --> pdb=" O VAL A 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL A 276 " --> pdb=" O ALA A 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET A 277 " --> pdb=" O SER A 210 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL A 439 " --> pdb=" O LEU A 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER A 398 " --> pdb=" O ALA A 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA A 339 " --> pdb=" O LEU A 412 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 132 through 139 Processing sheet with id= 6, first strand: chain 'B' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU B 305 " --> pdb=" O ALA B 188 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU B 278 " --> pdb=" O LEU B 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA B 157 " --> pdb=" O VAL B 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL B 276 " --> pdb=" O ALA B 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET B 277 " --> pdb=" O SER B 210 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL B 439 " --> pdb=" O LEU B 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER B 398 " --> pdb=" O ALA B 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA B 339 " --> pdb=" O LEU B 412 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 132 through 139 Processing sheet with id= 10, first strand: chain 'C' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU C 305 " --> pdb=" O ALA C 188 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU C 278 " --> pdb=" O LEU C 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA C 157 " --> pdb=" O VAL C 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL C 276 " --> pdb=" O ALA C 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET C 277 " --> pdb=" O SER C 210 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL C 439 " --> pdb=" O LEU C 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER C 398 " --> pdb=" O ALA C 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA C 339 " --> pdb=" O LEU C 412 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 132 through 139 Processing sheet with id= 14, first strand: chain 'D' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU D 305 " --> pdb=" O ALA D 188 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU D 278 " --> pdb=" O LEU D 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA D 157 " --> pdb=" O VAL D 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL D 276 " --> pdb=" O ALA D 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET D 277 " --> pdb=" O SER D 210 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL D 439 " --> pdb=" O LEU D 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER D 398 " --> pdb=" O ALA D 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA D 339 " --> pdb=" O LEU D 412 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 132 through 139 Processing sheet with id= 18, first strand: chain 'E' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU E 305 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU E 278 " --> pdb=" O LEU E 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA E 157 " --> pdb=" O VAL E 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL E 276 " --> pdb=" O ALA E 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET E 277 " --> pdb=" O SER E 210 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL E 439 " --> pdb=" O LEU E 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER E 398 " --> pdb=" O ALA E 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA E 339 " --> pdb=" O LEU E 412 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 132 through 139 Processing sheet with id= 22, first strand: chain 'F' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU F 305 " --> pdb=" O ALA F 188 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU F 278 " --> pdb=" O LEU F 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA F 157 " --> pdb=" O VAL F 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL F 276 " --> pdb=" O ALA F 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET F 277 " --> pdb=" O SER F 210 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL F 439 " --> pdb=" O LEU F 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER F 398 " --> pdb=" O ALA F 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA F 339 " --> pdb=" O LEU F 412 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 132 through 139 Processing sheet with id= 26, first strand: chain 'G' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU G 305 " --> pdb=" O ALA G 188 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU G 278 " --> pdb=" O LEU G 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA G 157 " --> pdb=" O VAL G 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL G 276 " --> pdb=" O ALA G 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET G 277 " --> pdb=" O SER G 210 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL G 439 " --> pdb=" O LEU G 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER G 398 " --> pdb=" O ALA G 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA G 339 " --> pdb=" O LEU G 412 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 132 through 139 Processing sheet with id= 30, first strand: chain 'H' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU H 305 " --> pdb=" O ALA H 188 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU H 278 " --> pdb=" O LEU H 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA H 157 " --> pdb=" O VAL H 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL H 276 " --> pdb=" O ALA H 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET H 277 " --> pdb=" O SER H 210 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL H 439 " --> pdb=" O LEU H 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER H 398 " --> pdb=" O ALA H 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA H 339 " --> pdb=" O LEU H 412 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 132 through 139 Processing sheet with id= 34, first strand: chain 'I' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU I 305 " --> pdb=" O ALA I 188 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU I 278 " --> pdb=" O LEU I 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA I 157 " --> pdb=" O VAL I 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL I 276 " --> pdb=" O ALA I 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET I 277 " --> pdb=" O SER I 210 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL I 439 " --> pdb=" O LEU I 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER I 398 " --> pdb=" O ALA I 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA I 339 " --> pdb=" O LEU I 412 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 132 through 139 Processing sheet with id= 38, first strand: chain 'J' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU J 305 " --> pdb=" O ALA J 188 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU J 278 " --> pdb=" O LEU J 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA J 157 " --> pdb=" O VAL J 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL J 276 " --> pdb=" O ALA J 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET J 277 " --> pdb=" O SER J 210 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL J 439 " --> pdb=" O LEU J 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER J 398 " --> pdb=" O ALA J 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA J 339 " --> pdb=" O LEU J 412 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 132 through 139 Processing sheet with id= 42, first strand: chain 'K' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU K 305 " --> pdb=" O ALA K 188 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU K 278 " --> pdb=" O LEU K 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA K 157 " --> pdb=" O VAL K 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL K 276 " --> pdb=" O ALA K 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET K 277 " --> pdb=" O SER K 210 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL K 439 " --> pdb=" O LEU K 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER K 398 " --> pdb=" O ALA K 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA K 339 " --> pdb=" O LEU K 412 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 132 through 139 Processing sheet with id= 46, first strand: chain 'L' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU L 305 " --> pdb=" O ALA L 188 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU L 278 " --> pdb=" O LEU L 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA L 157 " --> pdb=" O VAL L 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL L 276 " --> pdb=" O ALA L 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET L 277 " --> pdb=" O SER L 210 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL L 439 " --> pdb=" O LEU L 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER L 398 " --> pdb=" O ALA L 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA L 339 " --> pdb=" O LEU L 412 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 132 through 139 Processing sheet with id= 50, first strand: chain 'M' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU M 305 " --> pdb=" O ALA M 188 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU M 278 " --> pdb=" O LEU M 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA M 157 " --> pdb=" O VAL M 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL M 276 " --> pdb=" O ALA M 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET M 277 " --> pdb=" O SER M 210 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL M 439 " --> pdb=" O LEU M 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER M 398 " --> pdb=" O ALA M 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA M 339 " --> pdb=" O LEU M 412 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 132 through 139 Processing sheet with id= 54, first strand: chain 'N' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU N 305 " --> pdb=" O ALA N 188 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU N 278 " --> pdb=" O LEU N 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA N 157 " --> pdb=" O VAL N 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL N 276 " --> pdb=" O ALA N 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET N 277 " --> pdb=" O SER N 210 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL N 439 " --> pdb=" O LEU N 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER N 398 " --> pdb=" O ALA N 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA N 339 " --> pdb=" O LEU N 412 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 132 through 139 Processing sheet with id= 58, first strand: chain 'O' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU O 305 " --> pdb=" O ALA O 188 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU O 278 " --> pdb=" O LEU O 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA O 157 " --> pdb=" O VAL O 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL O 276 " --> pdb=" O ALA O 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET O 277 " --> pdb=" O SER O 210 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL O 439 " --> pdb=" O LEU O 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER O 398 " --> pdb=" O ALA O 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA O 339 " --> pdb=" O LEU O 412 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 132 through 139 Processing sheet with id= 62, first strand: chain 'P' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU P 305 " --> pdb=" O ALA P 188 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU P 278 " --> pdb=" O LEU P 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA P 157 " --> pdb=" O VAL P 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL P 276 " --> pdb=" O ALA P 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET P 277 " --> pdb=" O SER P 210 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL P 439 " --> pdb=" O LEU P 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER P 398 " --> pdb=" O ALA P 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA P 339 " --> pdb=" O LEU P 412 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 132 through 139 Processing sheet with id= 66, first strand: chain 'Q' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU Q 305 " --> pdb=" O ALA Q 188 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU Q 278 " --> pdb=" O LEU Q 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA Q 157 " --> pdb=" O VAL Q 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL Q 276 " --> pdb=" O ALA Q 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET Q 277 " --> pdb=" O SER Q 210 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL Q 439 " --> pdb=" O LEU Q 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER Q 398 " --> pdb=" O ALA Q 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA Q 339 " --> pdb=" O LEU Q 412 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 132 through 139 Processing sheet with id= 70, first strand: chain 'R' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU R 305 " --> pdb=" O ALA R 188 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU R 278 " --> pdb=" O LEU R 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA R 157 " --> pdb=" O VAL R 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL R 276 " --> pdb=" O ALA R 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET R 277 " --> pdb=" O SER R 210 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL R 439 " --> pdb=" O LEU R 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER R 398 " --> pdb=" O ALA R 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA R 339 " --> pdb=" O LEU R 412 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 132 through 139 Processing sheet with id= 74, first strand: chain 'S' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU S 305 " --> pdb=" O ALA S 188 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU S 278 " --> pdb=" O LEU S 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA S 157 " --> pdb=" O VAL S 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL S 276 " --> pdb=" O ALA S 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET S 277 " --> pdb=" O SER S 210 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL S 439 " --> pdb=" O LEU S 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER S 398 " --> pdb=" O ALA S 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA S 339 " --> pdb=" O LEU S 412 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 132 through 139 Processing sheet with id= 78, first strand: chain 'T' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU T 305 " --> pdb=" O ALA T 188 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU T 278 " --> pdb=" O LEU T 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA T 157 " --> pdb=" O VAL T 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL T 276 " --> pdb=" O ALA T 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET T 277 " --> pdb=" O SER T 210 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL T 439 " --> pdb=" O LEU T 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER T 398 " --> pdb=" O ALA T 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA T 339 " --> pdb=" O LEU T 412 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 132 through 139 Processing sheet with id= 82, first strand: chain 'U' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU U 305 " --> pdb=" O ALA U 188 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU U 278 " --> pdb=" O LEU U 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA U 157 " --> pdb=" O VAL U 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL U 276 " --> pdb=" O ALA U 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET U 277 " --> pdb=" O SER U 210 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL U 439 " --> pdb=" O LEU U 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER U 398 " --> pdb=" O ALA U 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA U 339 " --> pdb=" O LEU U 412 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 132 through 139 Processing sheet with id= 86, first strand: chain 'V' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU V 305 " --> pdb=" O ALA V 188 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU V 278 " --> pdb=" O LEU V 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA V 157 " --> pdb=" O VAL V 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL V 276 " --> pdb=" O ALA V 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET V 277 " --> pdb=" O SER V 210 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL V 439 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER V 398 " --> pdb=" O ALA V 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA V 339 " --> pdb=" O LEU V 412 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 132 through 139 Processing sheet with id= 90, first strand: chain 'W' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU W 305 " --> pdb=" O ALA W 188 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU W 278 " --> pdb=" O LEU W 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA W 157 " --> pdb=" O VAL W 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL W 276 " --> pdb=" O ALA W 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET W 277 " --> pdb=" O SER W 210 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL W 439 " --> pdb=" O LEU W 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER W 398 " --> pdb=" O ALA W 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA W 339 " --> pdb=" O LEU W 412 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 132 through 139 Processing sheet with id= 94, first strand: chain 'X' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU X 305 " --> pdb=" O ALA X 188 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU X 278 " --> pdb=" O LEU X 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA X 157 " --> pdb=" O VAL X 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL X 276 " --> pdb=" O ALA X 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET X 277 " --> pdb=" O SER X 210 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL X 439 " --> pdb=" O LEU X 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER X 398 " --> pdb=" O ALA X 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA X 339 " --> pdb=" O LEU X 412 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 132 through 139 Processing sheet with id= 98, first strand: chain 'Y' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU Y 305 " --> pdb=" O ALA Y 188 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU Y 278 " --> pdb=" O LEU Y 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA Y 157 " --> pdb=" O VAL Y 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL Y 276 " --> pdb=" O ALA Y 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET Y 277 " --> pdb=" O SER Y 210 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL Y 439 " --> pdb=" O LEU Y 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER Y 398 " --> pdb=" O ALA Y 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA Y 339 " --> pdb=" O LEU Y 412 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 132 through 139 Processing sheet with id=102, first strand: chain 'Z' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU Z 305 " --> pdb=" O ALA Z 188 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU Z 278 " --> pdb=" O LEU Z 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA Z 157 " --> pdb=" O VAL Z 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL Z 276 " --> pdb=" O ALA Z 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET Z 277 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL Z 439 " --> pdb=" O LEU Z 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER Z 398 " --> pdb=" O ALA Z 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA Z 339 " --> pdb=" O LEU Z 412 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 132 through 139 Processing sheet with id=106, first strand: chain '0' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU 0 305 " --> pdb=" O ALA 0 188 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 0 278 " --> pdb=" O LEU 0 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA 0 157 " --> pdb=" O VAL 0 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL 0 276 " --> pdb=" O ALA 0 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET 0 277 " --> pdb=" O SER 0 210 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL 0 439 " --> pdb=" O LEU 0 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER 0 398 " --> pdb=" O ALA 0 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA 0 339 " --> pdb=" O LEU 0 412 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 132 through 139 Processing sheet with id=110, first strand: chain '1' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU 1 305 " --> pdb=" O ALA 1 188 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 1 278 " --> pdb=" O LEU 1 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA 1 157 " --> pdb=" O VAL 1 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL 1 276 " --> pdb=" O ALA 1 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET 1 277 " --> pdb=" O SER 1 210 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL 1 439 " --> pdb=" O LEU 1 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER 1 398 " --> pdb=" O ALA 1 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA 1 339 " --> pdb=" O LEU 1 412 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 132 through 139 Processing sheet with id=114, first strand: chain '2' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU 2 305 " --> pdb=" O ALA 2 188 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU 2 278 " --> pdb=" O LEU 2 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA 2 157 " --> pdb=" O VAL 2 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL 2 276 " --> pdb=" O ALA 2 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET 2 277 " --> pdb=" O SER 2 210 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL 2 439 " --> pdb=" O LEU 2 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER 2 398 " --> pdb=" O ALA 2 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA 2 339 " --> pdb=" O LEU 2 412 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 132 through 139 Processing sheet with id=118, first strand: chain '3' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU 3 305 " --> pdb=" O ALA 3 188 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 3 278 " --> pdb=" O LEU 3 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA 3 157 " --> pdb=" O VAL 3 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL 3 276 " --> pdb=" O ALA 3 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET 3 277 " --> pdb=" O SER 3 210 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL 3 439 " --> pdb=" O LEU 3 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER 3 398 " --> pdb=" O ALA 3 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA 3 339 " --> pdb=" O LEU 3 412 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 132 through 139 Processing sheet with id=122, first strand: chain '4' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU 4 305 " --> pdb=" O ALA 4 188 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 4 278 " --> pdb=" O LEU 4 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA 4 157 " --> pdb=" O VAL 4 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL 4 276 " --> pdb=" O ALA 4 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET 4 277 " --> pdb=" O SER 4 210 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL 4 439 " --> pdb=" O LEU 4 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER 4 398 " --> pdb=" O ALA 4 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA 4 339 " --> pdb=" O LEU 4 412 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 132 through 139 Processing sheet with id=126, first strand: chain '5' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU 5 305 " --> pdb=" O ALA 5 188 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 5 278 " --> pdb=" O LEU 5 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA 5 157 " --> pdb=" O VAL 5 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL 5 276 " --> pdb=" O ALA 5 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET 5 277 " --> pdb=" O SER 5 210 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL 5 439 " --> pdb=" O LEU 5 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER 5 398 " --> pdb=" O ALA 5 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA 5 339 " --> pdb=" O LEU 5 412 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 132 through 139 Processing sheet with id=130, first strand: chain '6' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU 6 305 " --> pdb=" O ALA 6 188 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 6 278 " --> pdb=" O LEU 6 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA 6 157 " --> pdb=" O VAL 6 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL 6 276 " --> pdb=" O ALA 6 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET 6 277 " --> pdb=" O SER 6 210 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL 6 439 " --> pdb=" O LEU 6 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER 6 398 " --> pdb=" O ALA 6 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA 6 339 " --> pdb=" O LEU 6 412 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 132 through 139 Processing sheet with id=134, first strand: chain '7' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU 7 305 " --> pdb=" O ALA 7 188 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU 7 278 " --> pdb=" O LEU 7 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA 7 157 " --> pdb=" O VAL 7 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL 7 276 " --> pdb=" O ALA 7 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET 7 277 " --> pdb=" O SER 7 210 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL 7 439 " --> pdb=" O LEU 7 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER 7 398 " --> pdb=" O ALA 7 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA 7 339 " --> pdb=" O LEU 7 412 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 132 through 139 Processing sheet with id=138, first strand: chain '8' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU 8 305 " --> pdb=" O ALA 8 188 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 8 278 " --> pdb=" O LEU 8 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA 8 157 " --> pdb=" O VAL 8 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL 8 276 " --> pdb=" O ALA 8 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET 8 277 " --> pdb=" O SER 8 210 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL 8 439 " --> pdb=" O LEU 8 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER 8 398 " --> pdb=" O ALA 8 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA 8 339 " --> pdb=" O LEU 8 412 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 132 through 139 Processing sheet with id=142, first strand: chain '9' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU 9 305 " --> pdb=" O ALA 9 188 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU 9 278 " --> pdb=" O LEU 9 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA 9 157 " --> pdb=" O VAL 9 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL 9 276 " --> pdb=" O ALA 9 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET 9 277 " --> pdb=" O SER 9 210 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL 9 439 " --> pdb=" O LEU 9 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER 9 398 " --> pdb=" O ALA 9 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA 9 339 " --> pdb=" O LEU 9 412 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 132 through 139 Processing sheet with id=146, first strand: chain 'a' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU a 305 " --> pdb=" O ALA a 188 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU a 278 " --> pdb=" O LEU a 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA a 157 " --> pdb=" O VAL a 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL a 276 " --> pdb=" O ALA a 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET a 277 " --> pdb=" O SER a 210 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL a 439 " --> pdb=" O LEU a 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER a 398 " --> pdb=" O ALA a 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA a 339 " --> pdb=" O LEU a 412 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 132 through 139 Processing sheet with id=150, first strand: chain 'b' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU b 305 " --> pdb=" O ALA b 188 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU b 278 " --> pdb=" O LEU b 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA b 157 " --> pdb=" O VAL b 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL b 276 " --> pdb=" O ALA b 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET b 277 " --> pdb=" O SER b 210 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL b 439 " --> pdb=" O LEU b 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER b 398 " --> pdb=" O ALA b 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA b 339 " --> pdb=" O LEU b 412 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 132 through 139 Processing sheet with id=154, first strand: chain 'c' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU c 305 " --> pdb=" O ALA c 188 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU c 278 " --> pdb=" O LEU c 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA c 157 " --> pdb=" O VAL c 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL c 276 " --> pdb=" O ALA c 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET c 277 " --> pdb=" O SER c 210 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL c 439 " --> pdb=" O LEU c 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER c 398 " --> pdb=" O ALA c 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA c 339 " --> pdb=" O LEU c 412 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 132 through 139 Processing sheet with id=158, first strand: chain 'd' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU d 305 " --> pdb=" O ALA d 188 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU d 278 " --> pdb=" O LEU d 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA d 157 " --> pdb=" O VAL d 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL d 276 " --> pdb=" O ALA d 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET d 277 " --> pdb=" O SER d 210 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL d 439 " --> pdb=" O LEU d 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER d 398 " --> pdb=" O ALA d 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA d 339 " --> pdb=" O LEU d 412 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 132 through 139 Processing sheet with id=162, first strand: chain 'e' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU e 305 " --> pdb=" O ALA e 188 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU e 278 " --> pdb=" O LEU e 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA e 157 " --> pdb=" O VAL e 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL e 276 " --> pdb=" O ALA e 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET e 277 " --> pdb=" O SER e 210 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL e 439 " --> pdb=" O LEU e 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER e 398 " --> pdb=" O ALA e 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA e 339 " --> pdb=" O LEU e 412 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 132 through 139 Processing sheet with id=166, first strand: chain 'f' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU f 305 " --> pdb=" O ALA f 188 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU f 278 " --> pdb=" O LEU f 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA f 157 " --> pdb=" O VAL f 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL f 276 " --> pdb=" O ALA f 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET f 277 " --> pdb=" O SER f 210 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL f 439 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER f 398 " --> pdb=" O ALA f 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA f 339 " --> pdb=" O LEU f 412 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 132 through 139 Processing sheet with id=170, first strand: chain 'g' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU g 305 " --> pdb=" O ALA g 188 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU g 278 " --> pdb=" O LEU g 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA g 157 " --> pdb=" O VAL g 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL g 276 " --> pdb=" O ALA g 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET g 277 " --> pdb=" O SER g 210 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL g 439 " --> pdb=" O LEU g 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER g 398 " --> pdb=" O ALA g 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA g 339 " --> pdb=" O LEU g 412 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 132 through 139 Processing sheet with id=174, first strand: chain 'h' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU h 305 " --> pdb=" O ALA h 188 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU h 278 " --> pdb=" O LEU h 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA h 157 " --> pdb=" O VAL h 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL h 276 " --> pdb=" O ALA h 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET h 277 " --> pdb=" O SER h 210 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL h 439 " --> pdb=" O LEU h 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER h 398 " --> pdb=" O ALA h 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA h 339 " --> pdb=" O LEU h 412 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 132 through 139 Processing sheet with id=178, first strand: chain 'i' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU i 305 " --> pdb=" O ALA i 188 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU i 278 " --> pdb=" O LEU i 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA i 157 " --> pdb=" O VAL i 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL i 276 " --> pdb=" O ALA i 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET i 277 " --> pdb=" O SER i 210 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL i 439 " --> pdb=" O LEU i 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER i 398 " --> pdb=" O ALA i 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA i 339 " --> pdb=" O LEU i 412 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 132 through 139 Processing sheet with id=182, first strand: chain 'j' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU j 305 " --> pdb=" O ALA j 188 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU j 278 " --> pdb=" O LEU j 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA j 157 " --> pdb=" O VAL j 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL j 276 " --> pdb=" O ALA j 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET j 277 " --> pdb=" O SER j 210 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL j 439 " --> pdb=" O LEU j 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER j 398 " --> pdb=" O ALA j 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA j 339 " --> pdb=" O LEU j 412 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 132 through 139 Processing sheet with id=186, first strand: chain 'k' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU k 305 " --> pdb=" O ALA k 188 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU k 278 " --> pdb=" O LEU k 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA k 157 " --> pdb=" O VAL k 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL k 276 " --> pdb=" O ALA k 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET k 277 " --> pdb=" O SER k 210 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL k 439 " --> pdb=" O LEU k 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER k 398 " --> pdb=" O ALA k 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA k 339 " --> pdb=" O LEU k 412 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 132 through 139 Processing sheet with id=190, first strand: chain 'l' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU l 305 " --> pdb=" O ALA l 188 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU l 278 " --> pdb=" O LEU l 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA l 157 " --> pdb=" O VAL l 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL l 276 " --> pdb=" O ALA l 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET l 277 " --> pdb=" O SER l 210 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL l 439 " --> pdb=" O LEU l 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER l 398 " --> pdb=" O ALA l 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA l 339 " --> pdb=" O LEU l 412 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 132 through 139 Processing sheet with id=194, first strand: chain 'm' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU m 305 " --> pdb=" O ALA m 188 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU m 278 " --> pdb=" O LEU m 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA m 157 " --> pdb=" O VAL m 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL m 276 " --> pdb=" O ALA m 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET m 277 " --> pdb=" O SER m 210 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL m 439 " --> pdb=" O LEU m 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER m 398 " --> pdb=" O ALA m 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA m 339 " --> pdb=" O LEU m 412 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 132 through 139 Processing sheet with id=198, first strand: chain 'n' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU n 305 " --> pdb=" O ALA n 188 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU n 278 " --> pdb=" O LEU n 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA n 157 " --> pdb=" O VAL n 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL n 276 " --> pdb=" O ALA n 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET n 277 " --> pdb=" O SER n 210 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL n 439 " --> pdb=" O LEU n 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER n 398 " --> pdb=" O ALA n 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA n 339 " --> pdb=" O LEU n 412 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 132 through 139 Processing sheet with id=202, first strand: chain 'o' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU o 305 " --> pdb=" O ALA o 188 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU o 278 " --> pdb=" O LEU o 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA o 157 " --> pdb=" O VAL o 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL o 276 " --> pdb=" O ALA o 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET o 277 " --> pdb=" O SER o 210 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL o 439 " --> pdb=" O LEU o 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER o 398 " --> pdb=" O ALA o 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA o 339 " --> pdb=" O LEU o 412 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 132 through 139 Processing sheet with id=206, first strand: chain 'p' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU p 305 " --> pdb=" O ALA p 188 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU p 278 " --> pdb=" O LEU p 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA p 157 " --> pdb=" O VAL p 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL p 276 " --> pdb=" O ALA p 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET p 277 " --> pdb=" O SER p 210 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL p 439 " --> pdb=" O LEU p 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER p 398 " --> pdb=" O ALA p 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA p 339 " --> pdb=" O LEU p 412 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 132 through 139 Processing sheet with id=210, first strand: chain 'q' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU q 305 " --> pdb=" O ALA q 188 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU q 278 " --> pdb=" O LEU q 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA q 157 " --> pdb=" O VAL q 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL q 276 " --> pdb=" O ALA q 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET q 277 " --> pdb=" O SER q 210 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL q 439 " --> pdb=" O LEU q 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER q 398 " --> pdb=" O ALA q 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA q 339 " --> pdb=" O LEU q 412 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 132 through 139 Processing sheet with id=214, first strand: chain 'r' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU r 305 " --> pdb=" O ALA r 188 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU r 278 " --> pdb=" O LEU r 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA r 157 " --> pdb=" O VAL r 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL r 276 " --> pdb=" O ALA r 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET r 277 " --> pdb=" O SER r 210 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL r 439 " --> pdb=" O LEU r 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER r 398 " --> pdb=" O ALA r 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA r 339 " --> pdb=" O LEU r 412 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 132 through 139 Processing sheet with id=218, first strand: chain 's' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU s 305 " --> pdb=" O ALA s 188 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU s 278 " --> pdb=" O LEU s 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA s 157 " --> pdb=" O VAL s 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL s 276 " --> pdb=" O ALA s 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET s 277 " --> pdb=" O SER s 210 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL s 439 " --> pdb=" O LEU s 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER s 398 " --> pdb=" O ALA s 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA s 339 " --> pdb=" O LEU s 412 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 132 through 139 Processing sheet with id=222, first strand: chain 't' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU t 305 " --> pdb=" O ALA t 188 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU t 278 " --> pdb=" O LEU t 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA t 157 " --> pdb=" O VAL t 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL t 276 " --> pdb=" O ALA t 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET t 277 " --> pdb=" O SER t 210 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL t 439 " --> pdb=" O LEU t 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER t 398 " --> pdb=" O ALA t 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA t 339 " --> pdb=" O LEU t 412 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 132 through 139 Processing sheet with id=226, first strand: chain 'u' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU u 305 " --> pdb=" O ALA u 188 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU u 278 " --> pdb=" O LEU u 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA u 157 " --> pdb=" O VAL u 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL u 276 " --> pdb=" O ALA u 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET u 277 " --> pdb=" O SER u 210 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL u 439 " --> pdb=" O LEU u 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER u 398 " --> pdb=" O ALA u 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA u 339 " --> pdb=" O LEU u 412 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 132 through 139 Processing sheet with id=230, first strand: chain 'v' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU v 305 " --> pdb=" O ALA v 188 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU v 278 " --> pdb=" O LEU v 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA v 157 " --> pdb=" O VAL v 276 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL v 276 " --> pdb=" O ALA v 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET v 277 " --> pdb=" O SER v 210 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL v 439 " --> pdb=" O LEU v 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER v 398 " --> pdb=" O ALA v 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA v 339 " --> pdb=" O LEU v 412 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 132 through 139 Processing sheet with id=234, first strand: chain 'w' and resid 132 through 139 removed outlier: 6.782A pdb=" N GLU w 305 " --> pdb=" O ALA w 188 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 152 through 159 removed outlier: 6.879A pdb=" N LEU w 278 " --> pdb=" O LEU w 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA w 157 " --> pdb=" O VAL w 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL w 276 " --> pdb=" O ALA w 157 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET w 277 " --> pdb=" O SER w 210 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 322 through 327 removed outlier: 3.873A pdb=" N VAL w 439 " --> pdb=" O LEU w 372 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER w 398 " --> pdb=" O ALA w 369 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ALA w 339 " --> pdb=" O LEU w 412 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 132 through 139 Processing sheet with id=238, first strand: chain 'x' and resid 132 through 139 removed outlier: 6.783A pdb=" N GLU x 305 " --> pdb=" O ALA x 188 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 152 through 159 removed outlier: 6.880A pdb=" N LEU x 278 " --> pdb=" O LEU x 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA x 157 " --> pdb=" O VAL x 276 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL x 276 " --> pdb=" O ALA x 157 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET x 277 " --> pdb=" O SER x 210 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 322 through 327 removed outlier: 3.874A pdb=" N VAL x 439 " --> pdb=" O LEU x 372 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER x 398 " --> pdb=" O ALA x 369 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N ALA x 339 " --> pdb=" O LEU x 412 " (cutoff:3.500A) 4200 hydrogen bonds defined for protein. 10440 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: 128.81 Time building geometry restraints manager: 48.39 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: 49848 1.34 - 1.45: 22236 1.45 - 1.57: 78336 1.57 - 1.68: 0 1.68 - 1.80: 540 Bond restraints: 150960 Sorted by residual: bond pdb=" C GLN r 237 " pdb=" N PRO r 238 " ideal model delta sigma weight residual 1.333 1.355 -0.021 1.01e-02 9.80e+03 4.39e+00 bond pdb=" C GLN w 237 " pdb=" N PRO w 238 " ideal model delta sigma weight residual 1.333 1.355 -0.021 1.01e-02 9.80e+03 4.39e+00 bond pdb=" C GLN S 237 " pdb=" N PRO S 238 " ideal model delta sigma weight residual 1.333 1.355 -0.021 1.01e-02 9.80e+03 4.39e+00 bond pdb=" C GLN c 237 " pdb=" N PRO c 238 " ideal model delta sigma weight residual 1.333 1.355 -0.021 1.01e-02 9.80e+03 4.39e+00 bond pdb=" C GLN N 237 " pdb=" N PRO N 238 " ideal model delta sigma weight residual 1.333 1.355 -0.021 1.01e-02 9.80e+03 4.39e+00 ... (remaining 150955 not shown) Histogram of bond angle deviations from ideal: 99.57 - 106.44: 4596 106.44 - 113.30: 83220 113.30 - 120.17: 52692 120.17 - 127.04: 64164 127.04 - 133.90: 1428 Bond angle restraints: 206100 Sorted by residual: angle pdb=" N THR J 289 " pdb=" CA THR J 289 " pdb=" C THR J 289 " ideal model delta sigma weight residual 114.64 108.84 5.80 1.52e+00 4.33e-01 1.46e+01 angle pdb=" N THR T 289 " pdb=" CA THR T 289 " pdb=" C THR T 289 " ideal model delta sigma weight residual 114.64 108.84 5.80 1.52e+00 4.33e-01 1.46e+01 angle pdb=" N THR O 289 " pdb=" CA THR O 289 " pdb=" C THR O 289 " ideal model delta sigma weight residual 114.64 108.84 5.80 1.52e+00 4.33e-01 1.46e+01 angle pdb=" N THR E 289 " pdb=" CA THR E 289 " pdb=" C THR E 289 " ideal model delta sigma weight residual 114.64 108.84 5.80 1.52e+00 4.33e-01 1.46e+01 angle pdb=" N THR s 289 " pdb=" CA THR s 289 " pdb=" C THR s 289 " ideal model delta sigma weight residual 114.64 108.84 5.80 1.52e+00 4.33e-01 1.46e+01 ... (remaining 206095 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.86: 81024 16.86 - 33.72: 7716 33.72 - 50.58: 1500 50.58 - 67.43: 180 67.43 - 84.29: 60 Dihedral angle restraints: 90480 sinusoidal: 34500 harmonic: 55980 Sorted by residual: dihedral pdb=" CA VAL l 266 " pdb=" C VAL l 266 " pdb=" N ALA l 267 " pdb=" CA ALA l 267 " ideal model delta harmonic sigma weight residual -180.00 -161.76 -18.24 0 5.00e+00 4.00e-02 1.33e+01 dihedral pdb=" CA VAL q 266 " pdb=" C VAL q 266 " pdb=" N ALA q 267 " pdb=" CA ALA q 267 " ideal model delta harmonic sigma weight residual -180.00 -161.76 -18.24 0 5.00e+00 4.00e-02 1.33e+01 dihedral pdb=" CA VAL g 266 " pdb=" C VAL g 266 " pdb=" N ALA g 267 " pdb=" CA ALA g 267 " ideal model delta harmonic sigma weight residual -180.00 -161.76 -18.24 0 5.00e+00 4.00e-02 1.33e+01 ... (remaining 90477 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 18036 0.053 - 0.105: 4968 0.105 - 0.158: 1284 0.158 - 0.210: 12 0.210 - 0.263: 60 Chirality restraints: 24360 Sorted by residual: chirality pdb=" CB VAL P 198 " pdb=" CA VAL P 198 " pdb=" CG1 VAL P 198 " pdb=" CG2 VAL P 198 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.73e+00 chirality pdb=" CB VAL A 198 " pdb=" CA VAL A 198 " pdb=" CG1 VAL A 198 " pdb=" CG2 VAL A 198 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.73e+00 chirality pdb=" CB VAL e 198 " pdb=" CA VAL e 198 " pdb=" CG1 VAL e 198 " pdb=" CG2 VAL e 198 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.73e+00 ... (remaining 24357 not shown) Planarity restraints: 26880 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL e 198 " -0.044 5.00e-02 4.00e+02 6.68e-02 7.13e+00 pdb=" N PRO e 199 " 0.115 5.00e-02 4.00e+02 pdb=" CA PRO e 199 " -0.034 5.00e-02 4.00e+02 pdb=" CD PRO e 199 " -0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL A 198 " -0.044 5.00e-02 4.00e+02 6.68e-02 7.13e+00 pdb=" N PRO A 199 " 0.115 5.00e-02 4.00e+02 pdb=" CA PRO A 199 " -0.034 5.00e-02 4.00e+02 pdb=" CD PRO A 199 " -0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL o 198 " 0.044 5.00e-02 4.00e+02 6.68e-02 7.13e+00 pdb=" N PRO o 199 " -0.115 5.00e-02 4.00e+02 pdb=" CA PRO o 199 " 0.034 5.00e-02 4.00e+02 pdb=" CD PRO o 199 " 0.037 5.00e-02 4.00e+02 ... (remaining 26877 not shown) Histogram of nonbonded interaction distances: 0.92 - 1.71: 240 1.71 - 2.51: 1380 2.51 - 3.31: 149862 3.31 - 4.10: 342720 4.10 - 4.90: 643428 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1137630 Sorted by model distance: nonbonded pdb=" CE1 TYR 2 288 " pdb=" CE2 TYR 3 288 " model vdw 0.919 3.640 nonbonded pdb=" CE1 TYR 7 288 " pdb=" CE2 TYR 8 288 " model vdw 0.919 3.640 nonbonded pdb=" CE1 TYR w 288 " pdb=" CE2 TYR x 288 " model vdw 0.919 3.640 nonbonded pdb=" CE1 TYR c 288 " pdb=" CE2 TYR d 288 " model vdw 0.919 3.640 nonbonded pdb=" CE1 TYR X 288 " pdb=" CE2 TYR Y 288 " model vdw 0.919 3.640 ... (remaining 1137625 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 9.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.020 Construct map_model_manager: 0.230 Extract box with map and model: 29.610 Check model and map are aligned: 1.620 Set scattering table: 0.990 Process input model: 351.300 Find NCS groups from input model: 8.490 Set up NCS constraints: 2.000 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: 0.050 Load rotamer database and sin/cos tables:2.770 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 406.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8784 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.036 150960 Z= 0.429 Angle : 0.860 9.138 206100 Z= 0.496 Chirality : 0.052 0.263 24360 Planarity : 0.008 0.067 26880 Dihedral : 13.620 84.293 54720 Min Nonbonded Distance : 0.919 Molprobity Statistics. All-atom Clashscore : 7.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer Outliers : 0.00 % 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: -3.90 (0.05), residues: 19320 helix: -5.02 (0.04), residues: 1200 sheet: -2.20 (0.07), residues: 5700 loop : -2.65 (0.05), residues: 12420 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1548 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1548 time to evaluate : 12.322 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 1548 average time/residue: 1.6833 time to fit residues: 4206.0264 Evaluate side-chains 840 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 840 time to evaluate : 12.212 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 16.2061 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1621 optimal weight: 10.0000 chunk 1455 optimal weight: 6.9990 chunk 807 optimal weight: 6.9990 chunk 497 optimal weight: 7.9990 chunk 981 optimal weight: 9.9990 chunk 777 optimal weight: 6.9990 chunk 1504 optimal weight: 9.9990 chunk 582 optimal weight: 9.9990 chunk 915 optimal weight: 8.9990 chunk 1120 optimal weight: 7.9990 chunk 1743 optimal weight: 7.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 ASN A 181 ASN ** A 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 317 ASN A 329 HIS A 359 ASN A 447 HIS B 152 ASN B 181 ASN B 184 GLN B 310 ASN B 317 ASN B 359 ASN B 447 HIS C 152 ASN C 181 ASN ** C 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 225 ASN C 281 HIS C 310 ASN C 317 ASN C 359 ASN C 447 HIS D 152 ASN D 181 ASN D 184 GLN D 225 ASN ** D 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 317 ASN D 329 HIS D 359 ASN D 447 HIS E 152 ASN E 181 ASN ** E 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 ASN E 310 ASN E 317 ASN E 359 ASN E 418 ASN E 447 HIS F 152 ASN F 181 ASN ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 317 ASN F 329 HIS F 359 ASN F 447 HIS G 152 ASN G 181 ASN G 184 GLN G 310 ASN G 317 ASN G 359 ASN G 447 HIS H 152 ASN H 181 ASN ** H 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 225 ASN H 281 HIS H 310 ASN H 317 ASN H 359 ASN H 447 HIS I 152 ASN I 181 ASN I 184 GLN I 225 ASN ** I 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 317 ASN I 329 HIS I 359 ASN I 447 HIS J 152 ASN J 181 ASN ** J 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 225 ASN J 310 ASN J 317 ASN J 359 ASN J 418 ASN J 447 HIS K 152 ASN K 181 ASN ** K 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 317 ASN K 329 HIS K 359 ASN K 447 HIS L 152 ASN L 181 ASN L 184 GLN L 310 ASN L 317 ASN L 359 ASN L 447 HIS M 152 ASN M 181 ASN ** M 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 225 ASN M 281 HIS M 310 ASN M 317 ASN M 359 ASN M 447 HIS N 152 ASN N 181 ASN N 184 GLN N 225 ASN ** N 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 317 ASN N 329 HIS N 359 ASN N 447 HIS O 152 ASN O 181 ASN ** O 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 225 ASN O 310 ASN O 317 ASN O 359 ASN O 418 ASN O 447 HIS P 152 ASN P 181 ASN ** P 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 317 ASN P 329 HIS P 359 ASN P 447 HIS Q 152 ASN Q 181 ASN Q 184 GLN Q 310 ASN Q 317 ASN Q 359 ASN Q 447 HIS R 152 ASN R 181 ASN ** R 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 225 ASN R 281 HIS R 310 ASN R 317 ASN R 359 ASN R 447 HIS S 152 ASN S 181 ASN S 184 GLN S 225 ASN ** S 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 317 ASN S 329 HIS S 359 ASN S 447 HIS T 152 ASN T 181 ASN ** T 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 225 ASN T 310 ASN T 317 ASN T 359 ASN T 418 ASN T 447 HIS U 152 ASN U 181 ASN ** U 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 317 ASN U 359 ASN U 447 HIS V 152 ASN V 181 ASN ** V 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 310 ASN V 317 ASN V 359 ASN V 447 HIS W 152 ASN W 181 ASN ** W 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 225 ASN W 281 HIS W 310 ASN W 317 ASN W 359 ASN W 447 HIS X 152 ASN X 181 ASN X 184 GLN X 225 ASN ** X 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 317 ASN X 359 ASN X 447 HIS Y 152 ASN Y 181 ASN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 225 ASN Y 310 ASN Y 317 ASN Y 359 ASN Y 418 ASN Y 447 HIS Z 152 ASN Z 181 ASN ** Z 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 317 ASN Z 359 ASN Z 447 HIS 0 152 ASN 0 181 ASN 0 184 GLN 0 310 ASN 0 317 ASN 0 359 ASN 0 447 HIS 1 152 ASN 1 181 ASN ** 1 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 225 ASN 1 281 HIS 1 310 ASN 1 317 ASN 1 359 ASN 1 447 HIS 2 152 ASN 2 181 ASN 2 184 GLN 2 225 ASN ** 2 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 317 ASN 2 359 ASN 2 447 HIS 3 152 ASN 3 181 ASN ** 3 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 225 ASN 3 310 ASN 3 317 ASN 3 359 ASN 3 418 ASN 3 447 HIS 4 152 ASN 4 181 ASN ** 4 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 317 ASN 4 359 ASN 4 447 HIS 5 152 ASN 5 181 ASN ** 5 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 310 ASN 5 315 ASN 5 317 ASN 5 359 ASN 5 447 HIS 6 152 ASN 6 181 ASN ** 6 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 225 ASN 6 281 HIS 6 310 ASN 6 317 ASN 6 359 ASN 6 447 HIS 7 152 ASN 7 181 ASN 7 184 GLN 7 225 ASN ** 7 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 317 ASN 7 329 HIS 7 359 ASN 7 447 HIS 8 152 ASN 8 181 ASN ** 8 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 225 ASN 8 310 ASN 8 317 ASN 8 359 ASN 8 418 ASN 8 447 HIS 9 152 ASN 9 181 ASN ** 9 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 317 ASN 9 359 ASN 9 447 HIS a 152 ASN a 181 ASN ** a 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 310 ASN a 315 ASN a 317 ASN a 359 ASN a 447 HIS b 152 ASN b 181 ASN ** b 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN b 281 HIS b 310 ASN b 317 ASN b 359 ASN b 447 HIS c 152 ASN c 181 ASN c 184 GLN c 225 ASN ** c 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 317 ASN c 329 HIS c 359 ASN c 447 HIS d 152 ASN d 181 ASN ** d 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 225 ASN d 310 ASN d 317 ASN d 359 ASN d 418 ASN d 447 HIS e 152 ASN e 181 ASN ** e 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 317 ASN e 329 HIS e 359 ASN e 447 HIS f 152 ASN f 181 ASN ** f 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 310 ASN f 317 ASN f 359 ASN f 447 HIS g 152 ASN g 181 ASN ** g 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 225 ASN g 281 HIS g 310 ASN g 317 ASN g 359 ASN g 447 HIS h 152 ASN h 181 ASN h 184 GLN h 225 ASN ** h 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 317 ASN h 359 ASN h 447 HIS i 152 ASN i 181 ASN ** i 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 225 ASN i 310 ASN i 317 ASN i 359 ASN i 418 ASN i 447 HIS j 152 ASN j 181 ASN ** j 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 317 ASN j 359 ASN j 447 HIS k 152 ASN k 181 ASN k 184 GLN k 310 ASN k 317 ASN k 359 ASN k 447 HIS l 152 ASN l 181 ASN ** l 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 225 ASN l 281 HIS l 310 ASN l 317 ASN l 359 ASN l 447 HIS m 152 ASN m 181 ASN m 184 GLN m 225 ASN ** m 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 317 ASN m 329 HIS m 359 ASN m 447 HIS n 152 ASN n 181 ASN ** n 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 225 ASN n 310 ASN n 317 ASN n 359 ASN n 418 ASN n 447 HIS o 152 ASN o 181 ASN ** o 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 317 ASN o 329 HIS o 359 ASN o 447 HIS p 152 ASN p 181 ASN ** p 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 317 ASN p 359 ASN p 447 HIS q 152 ASN q 181 ASN ** q 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 225 ASN q 281 HIS q 310 ASN q 317 ASN q 359 ASN q 447 HIS r 152 ASN r 181 ASN r 184 GLN r 225 ASN ** r 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 317 ASN r 359 ASN r 447 HIS s 152 ASN s 181 ASN ** s 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 225 ASN s 310 ASN s 317 ASN s 359 ASN s 418 ASN s 447 HIS t 152 ASN t 181 ASN ** t 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 317 ASN t 329 HIS t 359 ASN t 447 HIS u 152 ASN u 181 ASN u 184 GLN u 310 ASN u 317 ASN u 359 ASN u 447 HIS v 152 ASN v 181 ASN ** v 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 225 ASN v 281 HIS v 310 ASN v 317 ASN v 359 ASN v 447 HIS w 152 ASN w 181 ASN w 184 GLN w 225 ASN ** w 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 317 ASN w 329 HIS w 359 ASN w 447 HIS x 152 ASN x 181 ASN ** x 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 225 ASN x 310 ASN x 317 ASN x 359 ASN x 418 ASN x 447 HIS Total number of N/Q/H flips: 431 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8823 moved from start: 0.1873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.009 0.047 150960 Z= 0.624 Angle : 0.750 5.655 206100 Z= 0.397 Chirality : 0.048 0.142 24360 Planarity : 0.006 0.044 26880 Dihedral : 5.706 19.059 21540 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 9.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.19 % Favored : 90.81 % Rotamer Outliers : 3.84 % 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: -3.60 (0.05), residues: 19320 helix: -4.40 (0.05), residues: 1680 sheet: -1.80 (0.07), residues: 5700 loop : -2.48 (0.05), residues: 11940 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1680 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 624 poor density : 1056 time to evaluate : 12.572 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 624 outliers final: 336 residues processed: 1608 average time/residue: 1.2581 time to fit residues: 3561.9996 Evaluate side-chains 1248 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 912 time to evaluate : 10.982 Switching outliers to nearest non-outliers outliers start: 336 outliers final: 0 residues processed: 336 average time/residue: 1.0486 time to fit residues: 684.4989 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 968 optimal weight: 1.9990 chunk 541 optimal weight: 5.9990 chunk 1451 optimal weight: 5.9990 chunk 1187 optimal weight: 0.0060 chunk 480 optimal weight: 3.9990 chunk 1746 optimal weight: 2.9990 chunk 1886 optimal weight: 0.8980 chunk 1555 optimal weight: 5.9990 chunk 1732 optimal weight: 4.9990 chunk 595 optimal weight: 5.9990 chunk 1401 optimal weight: 8.9990 overall best weight: 1.9802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 184 GLN A 281 HIS A 310 ASN B 317 ASN C 184 GLN C 441 GLN D 310 ASN D 315 ASN E 184 GLN E 225 ASN F 184 GLN F 281 HIS F 310 ASN G 317 ASN H 184 GLN H 252 HIS I 310 ASN I 315 ASN J 184 GLN K 184 GLN K 281 HIS K 310 ASN L 317 ASN M 184 GLN M 252 HIS M 441 GLN N 310 ASN N 315 ASN O 184 GLN P 184 GLN P 281 HIS P 310 ASN Q 315 ASN Q 317 ASN R 184 GLN R 441 GLN S 310 ASN S 315 ASN T 184 GLN T 225 ASN U 184 GLN U 252 HIS U 281 HIS U 310 ASN V 184 GLN V 317 ASN W 184 GLN W 441 GLN X 310 ASN Y 184 GLN Y 225 ASN Z 184 GLN Z 281 HIS Z 310 ASN 0 317 ASN 1 184 GLN 1 441 GLN 2 310 ASN 3 184 GLN 3 225 ASN 4 184 GLN 4 281 HIS 4 310 ASN 5 184 GLN 5 317 ASN 6 184 GLN 7 310 ASN 7 315 ASN 8 184 GLN 8 225 ASN 8 418 ASN 9 184 GLN 9 281 HIS 9 310 ASN a 184 GLN a 317 ASN b 184 GLN c 310 ASN c 315 ASN d 184 GLN d 225 ASN d 418 ASN e 184 GLN e 281 HIS ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 184 GLN f 317 ASN g 184 GLN g 441 GLN h 310 ASN h 315 ASN i 184 GLN i 225 ASN j 184 GLN j 281 HIS j 310 ASN k 317 ASN l 184 GLN l 441 GLN m 310 ASN n 184 GLN o 184 GLN o 281 HIS ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 184 GLN p 310 ASN p 317 ASN q 184 GLN q 441 GLN r 310 ASN r 315 ASN s 184 GLN s 225 ASN t 184 GLN t 281 HIS ** t 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 317 ASN v 184 GLN v 441 GLN w 310 ASN x 184 GLN Total number of N/Q/H flips: 118 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8754 moved from start: 0.2037 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.026 150960 Z= 0.197 Angle : 0.550 5.963 206100 Z= 0.283 Chirality : 0.042 0.145 24360 Planarity : 0.004 0.046 26880 Dihedral : 4.798 17.167 21540 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 7.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer Outliers : 2.29 % 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: -3.03 (0.06), residues: 19320 helix: -3.87 (0.07), residues: 1680 sheet: -1.10 (0.07), residues: 5100 loop : -2.25 (0.05), residues: 12540 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1488 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1116 time to evaluate : 12.531 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 372 outliers final: 204 residues processed: 1452 average time/residue: 1.2423 time to fit residues: 3185.2496 Evaluate side-chains 1014 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 810 time to evaluate : 12.287 Switching outliers to nearest non-outliers outliers start: 204 outliers final: 0 residues processed: 204 average time/residue: 0.9379 time to fit residues: 387.9411 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1725 optimal weight: 9.9990 chunk 1313 optimal weight: 0.6980 chunk 906 optimal weight: 0.0010 chunk 193 optimal weight: 0.6980 chunk 833 optimal weight: 9.9990 chunk 1172 optimal weight: 10.0000 chunk 1752 optimal weight: 8.9990 chunk 1855 optimal weight: 9.9990 chunk 915 optimal weight: 5.9990 chunk 1661 optimal weight: 9.9990 chunk 500 optimal weight: 4.9990 overall best weight: 2.4790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 315 ASN B 418 ASN C 315 ASN G 315 ASN G 418 ASN H 315 ASN I 418 ASN L 315 ASN L 418 ASN M 315 ASN N 418 ASN Q 418 ASN R 315 ASN ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 315 ASN V 418 ASN W 315 ASN X 315 ASN X 418 ASN 0 315 ASN 0 418 ASN 1 315 ASN 2 315 ASN 2 418 ASN 6 315 ASN 7 418 ASN b 315 ASN c 418 ASN ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 315 ASN f 418 ASN g 315 ASN h 418 ASN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 315 ASN k 418 ASN l 315 ASN l 418 ASN m 315 ASN m 418 ASN n 418 ASN ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 315 ASN p 418 ASN q 315 ASN r 418 ASN ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 315 ASN u 418 ASN v 315 ASN w 315 ASN w 418 ASN x 418 ASN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8755 moved from start: 0.2238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.025 150960 Z= 0.229 Angle : 0.533 5.706 206100 Z= 0.274 Chirality : 0.043 0.139 24360 Planarity : 0.004 0.040 26880 Dihedral : 4.497 19.270 21540 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 7.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.08 % Favored : 92.92 % Rotamer Outliers : 1.85 % 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: -2.67 (0.06), residues: 19320 helix: -3.53 (0.09), residues: 1680 sheet: -0.81 (0.07), residues: 5100 loop : -2.04 (0.05), residues: 12540 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1176 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 876 time to evaluate : 12.555 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 300 outliers final: 156 residues processed: 1140 average time/residue: 1.3131 time to fit residues: 2634.1460 Evaluate side-chains 948 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 792 time to evaluate : 12.552 Switching outliers to nearest non-outliers outliers start: 156 outliers final: 0 residues processed: 156 average time/residue: 1.2195 time to fit residues: 352.4685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1545 optimal weight: 5.9990 chunk 1053 optimal weight: 10.0000 chunk 26 optimal weight: 10.0000 chunk 1381 optimal weight: 5.9990 chunk 765 optimal weight: 9.9990 chunk 1583 optimal weight: 10.0000 chunk 1282 optimal weight: 9.9990 chunk 2 optimal weight: 9.9990 chunk 947 optimal weight: 10.0000 chunk 1665 optimal weight: 0.7980 chunk 468 optimal weight: 0.4980 overall best weight: 4.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 418 ASN D 418 ASN ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 418 ASN ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 418 ASN O 173 HIS ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 418 ASN S 418 ASN T 173 HIS ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 418 ASN ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 418 ASN ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 418 ASN 6 418 ASN 8 173 HIS ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 418 ASN ** 9 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 418 ASN b 418 ASN d 173 HIS ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 418 ASN ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 418 ASN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 418 ASN ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 418 ASN s 173 HIS ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 418 ASN x 173 HIS ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 418 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8793 moved from start: 0.2264 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.030 150960 Z= 0.395 Angle : 0.604 6.433 206100 Z= 0.313 Chirality : 0.045 0.141 24360 Planarity : 0.004 0.040 26880 Dihedral : 4.839 17.910 21540 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 7.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.18 % Favored : 91.82 % Rotamer Outliers : 2.71 % 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: -2.57 (0.06), residues: 19320 helix: -3.37 (0.10), residues: 1680 sheet: -0.88 (0.07), residues: 5220 loop : -1.91 (0.05), residues: 12420 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1293 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 852 time to evaluate : 12.331 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 441 outliers final: 273 residues processed: 1233 average time/residue: 1.2307 time to fit residues: 2701.0803 Evaluate side-chains 1101 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 828 time to evaluate : 12.298 Switching outliers to nearest non-outliers outliers start: 273 outliers final: 0 residues processed: 273 average time/residue: 1.0794 time to fit residues: 572.6689 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 624 optimal weight: 9.9990 chunk 1671 optimal weight: 0.8980 chunk 366 optimal weight: 5.9990 chunk 1089 optimal weight: 6.9990 chunk 458 optimal weight: 9.9990 chunk 1857 optimal weight: 7.9990 chunk 1542 optimal weight: 5.9990 chunk 860 optimal weight: 2.9990 chunk 154 optimal weight: 9.9990 chunk 614 optimal weight: 7.9990 chunk 975 optimal weight: 0.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 418 ASN ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 418 ASN ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 418 ASN ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 418 ASN ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 418 ASN ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 315 ASN Z 418 ASN ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 418 ASN ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 418 ASN ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 418 ASN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 418 ASN ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 418 ASN p 173 HIS ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 310 ASN t 418 ASN ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8773 moved from start: 0.2364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.027 150960 Z= 0.295 Angle : 0.562 7.136 206100 Z= 0.288 Chirality : 0.043 0.139 24360 Planarity : 0.004 0.040 26880 Dihedral : 4.618 19.154 21540 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 7.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.34 % Favored : 93.66 % Rotamer Outliers : 2.03 % 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: -2.43 (0.06), residues: 19320 helix: -3.27 (0.10), residues: 1680 sheet: -0.63 (0.08), residues: 4980 loop : -1.88 (0.05), residues: 12660 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1193 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 863 time to evaluate : 12.392 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 330 outliers final: 156 residues processed: 1169 average time/residue: 1.2187 time to fit residues: 2547.5818 Evaluate side-chains 950 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 794 time to evaluate : 12.349 Switching outliers to nearest non-outliers outliers start: 156 outliers final: 0 residues processed: 156 average time/residue: 1.0171 time to fit residues: 325.0030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1791 optimal weight: 10.0000 chunk 209 optimal weight: 2.9990 chunk 1058 optimal weight: 10.0000 chunk 1356 optimal weight: 5.9990 chunk 1051 optimal weight: 0.6980 chunk 1563 optimal weight: 9.9990 chunk 1037 optimal weight: 2.9990 chunk 1850 optimal weight: 10.0000 chunk 1158 optimal weight: 2.9990 chunk 1128 optimal weight: 4.9990 chunk 854 optimal weight: 8.9990 overall best weight: 2.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 315 ASN B 173 HIS C 167 GLN ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 315 ASN G 173 HIS H 167 GLN H 441 GLN K 315 ASN L 173 HIS M 167 GLN ** P 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 315 ASN Q 173 HIS R 167 GLN T 315 ASN ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 315 ASN V 173 HIS W 167 GLN ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 173 HIS 1 167 GLN 4 315 ASN 5 173 HIS 6 167 GLN 6 441 GLN ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 315 ASN a 173 HIS b 167 GLN b 441 GLN ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 173 HIS g 167 GLN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 173 HIS l 167 GLN n 315 ASN ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 315 ASN q 167 GLN ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 173 HIS v 167 GLN x 315 ASN ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8763 moved from start: 0.2484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.030 150960 Z= 0.262 Angle : 0.546 7.721 206100 Z= 0.279 Chirality : 0.042 0.138 24360 Planarity : 0.004 0.040 26880 Dihedral : 4.463 18.791 21540 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.59 % Favored : 93.41 % Rotamer Outliers : 1.14 % 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: -2.28 (0.06), residues: 19320 helix: -3.24 (0.10), residues: 1680 sheet: -0.52 (0.08), residues: 4980 loop : -1.77 (0.05), residues: 12660 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1073 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 887 time to evaluate : 12.322 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 186 outliers final: 74 residues processed: 1049 average time/residue: 1.2149 time to fit residues: 2271.7836 Evaluate side-chains 904 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 830 time to evaluate : 12.183 Switching outliers to nearest non-outliers outliers start: 74 outliers final: 0 residues processed: 74 average time/residue: 0.9950 time to fit residues: 159.8244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1144 optimal weight: 6.9990 chunk 739 optimal weight: 6.9990 chunk 1105 optimal weight: 5.9990 chunk 557 optimal weight: 3.9990 chunk 363 optimal weight: 10.0000 chunk 358 optimal weight: 3.9990 chunk 1176 optimal weight: 8.9990 chunk 1260 optimal weight: 7.9990 chunk 914 optimal weight: 9.9990 chunk 172 optimal weight: 7.9990 chunk 1454 optimal weight: 3.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 329 HIS ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 329 HIS ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 329 HIS ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 329 HIS ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 329 HIS ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 329 HIS 2 329 HIS ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 329 HIS ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 329 HIS ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 329 HIS h 329 HIS ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 329 HIS ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 329 HIS r 329 HIS ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 329 HIS ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8795 moved from start: 0.2492 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.032 150960 Z= 0.421 Angle : 0.621 6.732 206100 Z= 0.319 Chirality : 0.044 0.139 24360 Planarity : 0.004 0.038 26880 Dihedral : 4.811 18.137 21540 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 8.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.92 % Favored : 91.08 % Rotamer Outliers : 1.60 % 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: -2.31 (0.06), residues: 19320 helix: -3.25 (0.10), residues: 1680 sheet: -0.76 (0.08), residues: 5160 loop : -1.69 (0.05), residues: 12480 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1157 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 897 time to evaluate : 12.724 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 260 outliers final: 176 residues processed: 1077 average time/residue: 1.2322 time to fit residues: 2370.7388 Evaluate side-chains 1027 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 851 time to evaluate : 12.423 Switching outliers to nearest non-outliers outliers start: 176 outliers final: 0 residues processed: 176 average time/residue: 1.0614 time to fit residues: 377.3456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1683 optimal weight: 6.9990 chunk 1772 optimal weight: 0.7980 chunk 1617 optimal weight: 6.9990 chunk 1724 optimal weight: 4.9990 chunk 1037 optimal weight: 0.0000 chunk 751 optimal weight: 2.9990 chunk 1354 optimal weight: 8.9990 chunk 529 optimal weight: 3.9990 chunk 1558 optimal weight: 7.9990 chunk 1631 optimal weight: 7.9990 chunk 1718 optimal weight: 6.9990 overall best weight: 2.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 225 ASN Z 225 ASN e 225 ASN e 310 ASN e 315 ASN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 225 ASN j 315 ASN o 225 ASN ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 225 ASN t 315 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8756 moved from start: 0.2581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.039 150960 Z= 0.238 Angle : 0.548 8.793 206100 Z= 0.279 Chirality : 0.042 0.139 24360 Planarity : 0.004 0.041 26880 Dihedral : 4.466 18.491 21540 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.81 % Favored : 94.19 % Rotamer Outliers : 0.50 % 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: -2.16 (0.06), residues: 19320 helix: -3.13 (0.10), residues: 1680 sheet: -0.45 (0.08), residues: 4980 loop : -1.68 (0.05), residues: 12660 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 963 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 881 time to evaluate : 12.355 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 82 outliers final: 14 residues processed: 963 average time/residue: 1.2114 time to fit residues: 2084.8609 Evaluate side-chains 863 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 849 time to evaluate : 12.392 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 0 residues processed: 14 average time/residue: 1.0323 time to fit residues: 44.7169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1132 optimal weight: 6.9990 chunk 1823 optimal weight: 6.9990 chunk 1113 optimal weight: 6.9990 chunk 865 optimal weight: 9.9990 chunk 1267 optimal weight: 5.9990 chunk 1912 optimal weight: 7.9990 chunk 1760 optimal weight: 9.9990 chunk 1523 optimal weight: 6.9990 chunk 158 optimal weight: 10.0000 chunk 1176 optimal weight: 8.9990 chunk 933 optimal weight: 6.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 HIS E 173 HIS E 225 ASN ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 173 HIS J 173 HIS J 225 ASN ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 173 HIS ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 225 ASN ** U 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 329 HIS X 329 HIS Y 173 HIS Y 225 ASN ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 225 ASN ** Z 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 329 HIS 1 173 HIS 3 173 HIS 3 225 ASN ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 329 HIS 6 173 HIS 8 225 ASN ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 329 HIS ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 225 ASN ** e 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 173 HIS i 173 HIS i 225 ASN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 225 ASN ** j 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 329 HIS l 173 HIS n 173 HIS ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 225 ASN ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 173 HIS s 225 ASN ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 225 ASN ** t 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 173 HIS ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8816 moved from start: 0.2631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.008 0.042 150960 Z= 0.563 Angle : 0.703 8.036 206100 Z= 0.363 Chirality : 0.047 0.153 24360 Planarity : 0.005 0.038 26880 Dihedral : 5.130 18.838 21540 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.85 % Favored : 89.15 % Rotamer Outliers : 0.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.06), residues: 19320 helix: -3.58 (0.08), residues: 2040 sheet: -0.80 (0.08), residues: 5160 loop : -1.77 (0.05), residues: 12120 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38640 Ramachandran restraints generated. 19320 Oldfield, 0 Emsley, 19320 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 886 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 833 time to evaluate : 12.631 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 53 outliers final: 25 residues processed: 863 average time/residue: 1.2928 time to fit residues: 1965.5058 Evaluate side-chains 845 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 820 time to evaluate : 12.223 Switching outliers to nearest non-outliers outliers start: 25 outliers final: 0 residues processed: 25 average time/residue: 1.0337 time to fit residues: 66.4773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1209 optimal weight: 0.0770 chunk 1622 optimal weight: 5.9990 chunk 466 optimal weight: 0.8980 chunk 1404 optimal weight: 0.8980 chunk 224 optimal weight: 8.9990 chunk 423 optimal weight: 7.9990 chunk 1525 optimal weight: 2.9990 chunk 638 optimal weight: 0.6980 chunk 1566 optimal weight: 3.9990 chunk 193 optimal weight: 0.9990 chunk 281 optimal weight: 6.9990 overall best weight: 0.7140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 ASN A 252 HIS B 252 HIS B 441 GLN C 252 HIS D 252 HIS D 441 GLN E 252 HIS E 441 GLN F 225 ASN F 252 HIS G 441 GLN I 252 HIS I 441 GLN J 252 HIS J 441 GLN K 225 ASN K 252 HIS L 441 GLN N 252 HIS N 441 GLN O 252 HIS O 441 GLN P 225 ASN P 252 HIS Q 252 HIS Q 441 GLN R 252 HIS S 252 HIS S 441 GLN T 252 HIS T 441 GLN U 225 ASN V 441 GLN W 252 HIS X 252 HIS X 441 GLN Y 252 HIS Y 441 GLN Z 225 ASN Z 252 HIS 0 441 GLN 1 252 HIS 2 252 HIS 2 441 GLN 3 252 HIS 3 441 GLN 4 225 ASN 4 252 HIS 5 441 GLN 6 252 HIS 7 252 HIS 7 441 GLN 8 252 HIS 8 441 GLN 9 225 ASN 9 252 HIS a 441 GLN b 252 HIS c 252 HIS c 441 GLN d 252 HIS d 441 GLN e 225 ASN e 252 HIS f 252 HIS f 441 GLN g 252 HIS h 252 HIS h 441 GLN i 252 HIS i 441 GLN j 225 ASN j 252 HIS k 252 HIS k 441 GLN l 252 HIS m 252 HIS m 441 GLN n 252 HIS n 441 GLN o 225 ASN o 252 HIS o 310 ASN p 252 HIS p 441 GLN q 252 HIS r 252 HIS r 441 GLN s 252 HIS s 441 GLN t 225 ASN t 252 HIS u 252 HIS u 441 GLN v 252 HIS w 252 HIS w 441 GLN x 252 HIS x 441 GLN Total number of N/Q/H flips: 100 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.091914 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2981 r_free = 0.2981 target = 0.076766 restraints weight = 300636.912| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.079636 restraints weight = 144402.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3068 r_free = 0.3068 target = 0.081555 restraints weight = 90606.766| |-----------------------------------------------------------------------------| r_work (final): 0.3053 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8708 moved from start: 0.2827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.043 150960 Z= 0.139 Angle : 0.519 9.618 206100 Z= 0.263 Chirality : 0.041 0.139 24360 Planarity : 0.004 0.044 26880 Dihedral : 4.196 18.890 21540 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.67 % Favored : 95.33 % Rotamer Outliers : 0.39 % 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: -2.02 (0.06), residues: 19320 helix: -2.99 (0.10), residues: 1680 sheet: -0.36 (0.08), residues: 4980 loop : -1.58 (0.05), residues: 12660 =============================================================================== Job complete usr+sys time: 38682.53 seconds wall clock time: 677 minutes 14.13 seconds (40634.13 seconds total)