Starting phenix.real_space_refine on Mon Mar 25 10:51:05 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/03_2024/6lb0_0866.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/03_2024/6lb0_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_0866/03_2024/6lb0_0866.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/03_2024/6lb0_0866.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/03_2024/6lb0_0866.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6lb0_0866/03_2024/6lb0_0866.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 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: 0.37s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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: 59.54, per 1000 atoms: 0.40 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: 43.37 Conformation dependent library (CDL) restraints added in 20.2 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: 11.08 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: 114.99 Time building geometry restraints manager: 48.04 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: 5.110 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.200 Extract box with map and model: 25.950 Check model and map are aligned: 1.630 Set scattering table: 1.040 Process input model: 359.110 Find NCS groups from input model: 8.290 Set up NCS constraints: 1.890 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 405.770 ------------------------------------------------------------------------------- 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 % Allowed : 15.79 % Favored : 84.21 % 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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP 3 212 HIS 0.007 0.001 HIS T 252 PHE 0.014 0.002 PHE x 302 TYR 0.009 0.002 TYR f 253 ARG 0.002 0.001 ARG k 250 *********************** 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 : 13.004 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 REVERT: A 249 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8533 (tm-30) REVERT: B 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: B 411 LYS cc_start: 0.8992 (tttt) cc_final: 0.8786 (ttpp) REVERT: C 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8928 (pp) REVERT: E 277 MET cc_start: 0.8072 (mtp) cc_final: 0.7865 (mtp) REVERT: E 411 LYS cc_start: 0.8967 (tttt) cc_final: 0.8512 (ttpp) REVERT: F 249 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8533 (tm-30) REVERT: G 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: G 411 LYS cc_start: 0.8992 (tttt) cc_final: 0.8784 (ttpp) REVERT: H 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8928 (pp) REVERT: J 277 MET cc_start: 0.8070 (mtp) cc_final: 0.7866 (mtp) REVERT: J 411 LYS cc_start: 0.8968 (tttt) cc_final: 0.8513 (ttpp) REVERT: K 249 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8534 (tm-30) REVERT: L 375 LEU cc_start: 0.9218 (pp) cc_final: 0.8930 (pp) REVERT: L 411 LYS cc_start: 0.8990 (tttt) cc_final: 0.8785 (ttpp) REVERT: M 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8929 (pp) REVERT: O 277 MET cc_start: 0.8072 (mtp) cc_final: 0.7865 (mtp) REVERT: O 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8514 (ttpp) REVERT: P 249 GLU cc_start: 0.8861 (tm-30) cc_final: 0.8534 (tm-30) REVERT: Q 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: Q 411 LYS cc_start: 0.8989 (tttt) cc_final: 0.8784 (ttpp) REVERT: R 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8927 (pp) REVERT: S 411 LYS cc_start: 0.9026 (tttt) cc_final: 0.8826 (tttm) REVERT: T 277 MET cc_start: 0.8071 (mtp) cc_final: 0.7869 (mtp) REVERT: T 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8514 (ttpp) REVERT: U 249 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8533 (tm-30) REVERT: V 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: V 411 LYS cc_start: 0.8992 (tttt) cc_final: 0.8784 (ttpp) REVERT: W 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8928 (pp) REVERT: Y 277 MET cc_start: 0.8070 (mtp) cc_final: 0.7866 (mtp) REVERT: Y 411 LYS cc_start: 0.8968 (tttt) cc_final: 0.8513 (ttpp) REVERT: Z 249 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8534 (tm-30) REVERT: 0 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: 0 411 LYS cc_start: 0.8992 (tttt) cc_final: 0.8786 (ttpp) REVERT: 1 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8928 (pp) REVERT: 3 277 MET cc_start: 0.8072 (mtp) cc_final: 0.7865 (mtp) REVERT: 3 411 LYS cc_start: 0.8967 (tttt) cc_final: 0.8512 (ttpp) REVERT: 4 249 GLU cc_start: 0.8861 (tm-30) cc_final: 0.8535 (tm-30) REVERT: 5 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: 5 411 LYS cc_start: 0.8989 (tttt) cc_final: 0.8784 (ttpp) REVERT: 6 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8927 (pp) REVERT: 7 411 LYS cc_start: 0.9026 (tttt) cc_final: 0.8826 (tttm) REVERT: 8 277 MET cc_start: 0.8071 (mtp) cc_final: 0.7869 (mtp) REVERT: 8 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8514 (ttpp) REVERT: 9 249 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8533 (tm-30) REVERT: a 375 LEU cc_start: 0.9218 (pp) cc_final: 0.8930 (pp) REVERT: a 411 LYS cc_start: 0.8990 (tttt) cc_final: 0.8785 (ttpp) REVERT: b 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8929 (pp) REVERT: d 277 MET cc_start: 0.8072 (mtp) cc_final: 0.7865 (mtp) REVERT: d 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8514 (ttpp) REVERT: e 249 GLU cc_start: 0.8861 (tm-30) cc_final: 0.8535 (tm-30) REVERT: f 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: f 411 LYS cc_start: 0.8989 (tttt) cc_final: 0.8784 (ttpp) REVERT: g 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8927 (pp) REVERT: h 411 LYS cc_start: 0.9026 (tttt) cc_final: 0.8826 (tttm) REVERT: i 277 MET cc_start: 0.8071 (mtp) cc_final: 0.7869 (mtp) REVERT: i 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8514 (ttpp) REVERT: j 249 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8534 (tm-30) REVERT: k 375 LEU cc_start: 0.9218 (pp) cc_final: 0.8930 (pp) REVERT: k 411 LYS cc_start: 0.8990 (tttt) cc_final: 0.8785 (ttpp) REVERT: l 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8929 (pp) REVERT: n 277 MET cc_start: 0.8072 (mtp) cc_final: 0.7865 (mtp) REVERT: n 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8514 (ttpp) REVERT: o 249 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8533 (tm-30) REVERT: p 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: p 411 LYS cc_start: 0.8992 (tttt) cc_final: 0.8784 (ttpp) REVERT: q 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8928 (pp) REVERT: s 277 MET cc_start: 0.8070 (mtp) cc_final: 0.7866 (mtp) REVERT: s 411 LYS cc_start: 0.8968 (tttt) cc_final: 0.8513 (ttpp) REVERT: t 249 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8533 (tm-30) REVERT: u 375 LEU cc_start: 0.9217 (pp) cc_final: 0.8929 (pp) REVERT: u 411 LYS cc_start: 0.8992 (tttt) cc_final: 0.8786 (ttpp) REVERT: v 375 LEU cc_start: 0.9132 (pp) cc_final: 0.8928 (pp) REVERT: x 277 MET cc_start: 0.8072 (mtp) cc_final: 0.7865 (mtp) REVERT: x 411 LYS cc_start: 0.8967 (tttt) cc_final: 0.8511 (ttpp) outliers start: 0 outliers final: 0 residues processed: 1548 average time/residue: 1.7621 time to fit residues: 4434.8253 Evaluate side-chains 891 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 891 time to evaluate : 12.876 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** 0 310 ASN 0 315 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 4 329 HIS 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 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 315 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 329 HIS 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 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: 0.1863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.048 150960 Z= 0.622 Angle : 0.748 5.645 206100 Z= 0.395 Chirality : 0.048 0.142 24360 Planarity : 0.006 0.044 26880 Dihedral : 5.693 19.059 21540 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 9.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.13 % Favored : 90.87 % Rotamer: Outliers : 3.89 % Allowed : 18.59 % Favored : 77.52 % 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 : -2.47 (0.05), residues: 11940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP F 258 HIS 0.008 0.002 HIS u 252 PHE 0.019 0.002 PHE Q 302 TYR 0.021 0.002 TYR t 288 ARG 0.005 0.001 ARG Y 309 *********************** 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 1704 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 633 poor density : 1071 time to evaluate : 12.933 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: A 301 ASP cc_start: 0.8111 (m-30) cc_final: 0.7814 (m-30) REVERT: B 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8890 (pp) REVERT: B 411 LYS cc_start: 0.8958 (tttt) cc_final: 0.8676 (ttpp) REVERT: C 375 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.9093 (pp) REVERT: C 411 LYS cc_start: 0.9165 (ttpp) cc_final: 0.8902 (ttpp) REVERT: D 166 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8767 (pp) REVERT: D 288 TYR cc_start: 0.6957 (m-10) cc_final: 0.6618 (m-10) REVERT: E 411 LYS cc_start: 0.8849 (tttt) cc_final: 0.8401 (ttpp) REVERT: E 417 GLU cc_start: 0.7909 (tp30) cc_final: 0.7708 (tp30) REVERT: F 301 ASP cc_start: 0.8112 (m-30) cc_final: 0.7814 (m-30) REVERT: G 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8890 (pp) REVERT: G 411 LYS cc_start: 0.8958 (tttt) cc_final: 0.8677 (ttpp) REVERT: H 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9091 (pp) REVERT: H 411 LYS cc_start: 0.9164 (ttpp) cc_final: 0.8900 (ttpp) REVERT: I 166 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8769 (pp) REVERT: I 288 TYR cc_start: 0.6954 (m-10) cc_final: 0.6614 (m-10) REVERT: J 411 LYS cc_start: 0.8850 (tttt) cc_final: 0.8400 (ttpp) REVERT: J 417 GLU cc_start: 0.7906 (tp30) cc_final: 0.7705 (tp30) REVERT: K 301 ASP cc_start: 0.8106 (m-30) cc_final: 0.7811 (m-30) REVERT: L 166 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8889 (pp) REVERT: L 411 LYS cc_start: 0.8957 (tttt) cc_final: 0.8676 (ttpp) REVERT: M 375 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.9093 (pp) REVERT: M 411 LYS cc_start: 0.9163 (ttpp) cc_final: 0.8900 (ttpp) REVERT: N 166 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8771 (pp) REVERT: N 288 TYR cc_start: 0.6959 (m-10) cc_final: 0.6619 (m-10) REVERT: O 411 LYS cc_start: 0.8845 (tttt) cc_final: 0.8398 (ttpp) REVERT: P 301 ASP cc_start: 0.8110 (m-30) cc_final: 0.7813 (m-30) REVERT: Q 166 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8890 (pp) REVERT: Q 411 LYS cc_start: 0.8956 (tttt) cc_final: 0.8675 (ttpp) REVERT: R 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9091 (pp) REVERT: R 411 LYS cc_start: 0.9165 (ttpp) cc_final: 0.8902 (ttpp) REVERT: S 166 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8771 (pp) REVERT: S 288 TYR cc_start: 0.6959 (m-10) cc_final: 0.6617 (m-10) REVERT: T 411 LYS cc_start: 0.8847 (tttt) cc_final: 0.8399 (ttpp) REVERT: T 417 GLU cc_start: 0.7907 (tp30) cc_final: 0.7706 (tp30) REVERT: U 301 ASP cc_start: 0.8112 (m-30) cc_final: 0.7814 (m-30) REVERT: V 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8890 (pp) REVERT: V 411 LYS cc_start: 0.8958 (tttt) cc_final: 0.8677 (ttpp) REVERT: W 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9091 (pp) REVERT: W 411 LYS cc_start: 0.9164 (ttpp) cc_final: 0.8900 (ttpp) REVERT: X 166 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8768 (pp) REVERT: X 288 TYR cc_start: 0.6954 (m-10) cc_final: 0.6614 (m-10) REVERT: Y 411 LYS cc_start: 0.8850 (tttt) cc_final: 0.8400 (ttpp) REVERT: Y 417 GLU cc_start: 0.7906 (tp30) cc_final: 0.7705 (tp30) REVERT: Z 301 ASP cc_start: 0.8111 (m-30) cc_final: 0.7814 (m-30) REVERT: 0 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8890 (pp) REVERT: 0 411 LYS cc_start: 0.8957 (tttt) cc_final: 0.8675 (ttpp) REVERT: 1 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9093 (pp) REVERT: 1 411 LYS cc_start: 0.9165 (ttpp) cc_final: 0.8902 (ttpp) REVERT: 2 166 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8768 (pp) REVERT: 2 288 TYR cc_start: 0.6956 (m-10) cc_final: 0.6617 (m-10) REVERT: 3 411 LYS cc_start: 0.8849 (tttt) cc_final: 0.8401 (ttpp) REVERT: 3 417 GLU cc_start: 0.7908 (tp30) cc_final: 0.7708 (tp30) REVERT: 4 301 ASP cc_start: 0.8110 (m-30) cc_final: 0.7813 (m-30) REVERT: 5 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8890 (pp) REVERT: 5 411 LYS cc_start: 0.8956 (tttt) cc_final: 0.8675 (ttpp) REVERT: 6 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9091 (pp) REVERT: 6 411 LYS cc_start: 0.9165 (ttpp) cc_final: 0.8902 (ttpp) REVERT: 7 166 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8770 (pp) REVERT: 7 288 TYR cc_start: 0.6958 (m-10) cc_final: 0.6617 (m-10) REVERT: 8 411 LYS cc_start: 0.8847 (tttt) cc_final: 0.8399 (ttpp) REVERT: 8 417 GLU cc_start: 0.7907 (tp30) cc_final: 0.7706 (tp30) REVERT: 9 301 ASP cc_start: 0.8106 (m-30) cc_final: 0.7811 (m-30) REVERT: a 166 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8889 (pp) REVERT: a 411 LYS cc_start: 0.8957 (tttt) cc_final: 0.8675 (ttpp) REVERT: b 375 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.9093 (pp) REVERT: b 411 LYS cc_start: 0.9163 (ttpp) cc_final: 0.8900 (ttpp) REVERT: c 166 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8771 (pp) REVERT: c 288 TYR cc_start: 0.6959 (m-10) cc_final: 0.6619 (m-10) REVERT: d 411 LYS cc_start: 0.8845 (tttt) cc_final: 0.8398 (ttpp) REVERT: e 301 ASP cc_start: 0.8111 (m-30) cc_final: 0.7813 (m-30) REVERT: f 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8890 (pp) REVERT: f 411 LYS cc_start: 0.8956 (tttt) cc_final: 0.8675 (ttpp) REVERT: g 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9091 (pp) REVERT: g 411 LYS cc_start: 0.9165 (ttpp) cc_final: 0.8902 (ttpp) REVERT: h 166 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8769 (pp) REVERT: h 288 TYR cc_start: 0.6959 (m-10) cc_final: 0.6617 (m-10) REVERT: i 411 LYS cc_start: 0.8847 (tttt) cc_final: 0.8399 (ttpp) REVERT: j 301 ASP cc_start: 0.8107 (m-30) cc_final: 0.7811 (m-30) REVERT: k 166 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8889 (pp) REVERT: k 411 LYS cc_start: 0.8957 (tttt) cc_final: 0.8676 (ttpp) REVERT: l 375 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.9093 (pp) REVERT: l 411 LYS cc_start: 0.9163 (ttpp) cc_final: 0.8900 (ttpp) REVERT: m 166 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8771 (pp) REVERT: m 288 TYR cc_start: 0.6959 (m-10) cc_final: 0.6619 (m-10) REVERT: n 411 LYS cc_start: 0.8848 (tttt) cc_final: 0.8399 (ttpp) REVERT: o 301 ASP cc_start: 0.8112 (m-30) cc_final: 0.7815 (m-30) REVERT: p 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8890 (pp) REVERT: p 411 LYS cc_start: 0.8958 (tttt) cc_final: 0.8677 (ttpp) REVERT: q 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9091 (pp) REVERT: q 411 LYS cc_start: 0.9164 (ttpp) cc_final: 0.8900 (ttpp) REVERT: r 166 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8769 (pp) REVERT: r 288 TYR cc_start: 0.6953 (m-10) cc_final: 0.6613 (m-10) REVERT: s 411 LYS cc_start: 0.8848 (tttt) cc_final: 0.8399 (ttpp) REVERT: s 417 GLU cc_start: 0.7907 (tp30) cc_final: 0.7706 (tp30) REVERT: t 301 ASP cc_start: 0.8111 (m-30) cc_final: 0.7815 (m-30) REVERT: u 166 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8889 (pp) REVERT: u 411 LYS cc_start: 0.8958 (tttt) cc_final: 0.8675 (ttpp) REVERT: v 375 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9093 (pp) REVERT: v 411 LYS cc_start: 0.9166 (ttpp) cc_final: 0.8902 (ttpp) REVERT: w 166 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8768 (pp) REVERT: w 288 TYR cc_start: 0.6957 (m-10) cc_final: 0.6618 (m-10) REVERT: x 411 LYS cc_start: 0.8847 (tttt) cc_final: 0.8400 (ttpp) REVERT: x 417 GLU cc_start: 0.7910 (tp30) cc_final: 0.7708 (tp30) outliers start: 633 outliers final: 360 residues processed: 1632 average time/residue: 1.2383 time to fit residues: 3547.9989 Evaluate side-chains 1329 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 933 time to evaluate : 12.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 168 ASP Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain B residue 166 LEU Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 280 ILE Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain C residue 133 ARG Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 168 ASP Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 375 LEU Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 280 ILE Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 438 VAL Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 280 ILE Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 166 LEU Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 379 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 168 ASP Chi-restraints excluded: chain G residue 280 ILE Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain H residue 133 ARG Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 168 ASP Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 375 LEU Chi-restraints excluded: chain H residue 379 LEU Chi-restraints excluded: chain I residue 166 LEU Chi-restraints excluded: chain I residue 168 ASP Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 280 ILE Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 364 ILE Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain I residue 438 VAL Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 280 ILE Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 280 ILE Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain M residue 133 ARG Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 168 ASP Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 375 LEU Chi-restraints excluded: chain M residue 379 LEU Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 168 ASP Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 280 ILE Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 364 ILE Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain O residue 280 ILE Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 166 LEU Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 379 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain Q residue 166 LEU Chi-restraints excluded: chain Q residue 168 ASP Chi-restraints excluded: chain Q residue 280 ILE Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain R residue 133 ARG Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 375 LEU Chi-restraints excluded: chain R residue 379 LEU Chi-restraints excluded: chain S residue 166 LEU Chi-restraints excluded: chain S residue 168 ASP Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 280 ILE Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 364 ILE Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 438 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 215 THR Chi-restraints excluded: chain T residue 280 ILE Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 379 LEU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 166 LEU Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain V residue 166 LEU Chi-restraints excluded: chain V residue 168 ASP Chi-restraints excluded: chain V residue 280 ILE Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain W residue 133 ARG Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 168 ASP Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 375 LEU Chi-restraints excluded: chain W residue 379 LEU Chi-restraints excluded: chain X residue 166 LEU Chi-restraints excluded: chain X residue 168 ASP Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 280 ILE Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain X residue 438 VAL Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 280 ILE Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 379 LEU Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 166 LEU Chi-restraints excluded: chain Z residue 168 ASP Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 379 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain 0 residue 166 LEU Chi-restraints excluded: chain 0 residue 168 ASP Chi-restraints excluded: chain 0 residue 280 ILE Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 1 residue 133 ARG Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 168 ASP Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 375 LEU Chi-restraints excluded: chain 1 residue 379 LEU Chi-restraints excluded: chain 2 residue 166 LEU Chi-restraints excluded: chain 2 residue 168 ASP Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 280 ILE Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 364 ILE Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 2 residue 438 VAL Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 215 THR Chi-restraints excluded: chain 3 residue 280 ILE Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 379 LEU Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 166 LEU Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 168 ASP Chi-restraints excluded: chain 5 residue 280 ILE Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 6 residue 133 ARG Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 168 ASP Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 375 LEU Chi-restraints excluded: chain 6 residue 379 LEU Chi-restraints excluded: chain 7 residue 166 LEU Chi-restraints excluded: chain 7 residue 168 ASP Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 280 ILE Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 364 ILE Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 7 residue 438 VAL Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 215 THR Chi-restraints excluded: chain 8 residue 280 ILE Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 379 LEU Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 166 LEU Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 379 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain a residue 166 LEU Chi-restraints excluded: chain a residue 168 ASP Chi-restraints excluded: chain a residue 280 ILE Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain b residue 133 ARG Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 168 ASP Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 375 LEU Chi-restraints excluded: chain b residue 379 LEU Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain c residue 168 ASP Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 280 ILE Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 364 ILE Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain c residue 438 VAL Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 215 THR Chi-restraints excluded: chain d residue 280 ILE Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 379 LEU Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 166 LEU Chi-restraints excluded: chain e residue 168 ASP Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 379 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain f residue 168 ASP Chi-restraints excluded: chain f residue 280 ILE Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain g residue 133 ARG Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 168 ASP Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 375 LEU Chi-restraints excluded: chain g residue 379 LEU Chi-restraints excluded: chain h residue 166 LEU Chi-restraints excluded: chain h residue 168 ASP Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 280 ILE Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain h residue 438 VAL Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 215 THR Chi-restraints excluded: chain i residue 280 ILE Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 379 LEU Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 166 LEU Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 379 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain k residue 166 LEU Chi-restraints excluded: chain k residue 168 ASP Chi-restraints excluded: chain k residue 280 ILE Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain l residue 133 ARG Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 168 ASP Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 375 LEU Chi-restraints excluded: chain l residue 379 LEU Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain m residue 168 ASP Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 280 ILE Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 364 ILE Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain m residue 438 VAL Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 215 THR Chi-restraints excluded: chain n residue 280 ILE Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 379 LEU Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain o residue 168 ASP Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 379 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 280 ILE Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain q residue 133 ARG Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 168 ASP Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 375 LEU Chi-restraints excluded: chain q residue 379 LEU Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain r residue 168 ASP Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 280 ILE Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 364 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain r residue 438 VAL Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 215 THR Chi-restraints excluded: chain s residue 280 ILE Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 379 LEU Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 379 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 168 ASP Chi-restraints excluded: chain u residue 280 ILE Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain v residue 133 ARG Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 168 ASP Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 375 LEU Chi-restraints excluded: chain v residue 379 LEU Chi-restraints excluded: chain w residue 166 LEU Chi-restraints excluded: chain w residue 168 ASP Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 280 ILE Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 215 THR Chi-restraints excluded: chain x residue 280 ILE Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 379 LEU 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: 3.9990 chunk 1451 optimal weight: 4.9990 chunk 1187 optimal weight: 1.9990 chunk 480 optimal weight: 2.9990 chunk 1746 optimal weight: 2.9990 chunk 1886 optimal weight: 7.9990 chunk 1555 optimal weight: 4.9990 chunk 1732 optimal weight: 4.9990 chunk 595 optimal weight: 5.9990 chunk 1401 optimal weight: 5.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- 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 184 GLN B 317 ASN C 184 GLN C 418 ASN 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 I 310 ASN I 315 ASN I 418 ASN J 184 GLN K 184 GLN K 281 HIS K 310 ASN L 317 ASN M 184 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 418 ASN S 310 ASN S 315 ASN T 184 GLN T 225 ASN U 184 GLN U 281 HIS U 310 ASN V 184 GLN V 315 ASN V 317 ASN W 184 GLN X 310 ASN X 315 ASN X 418 ASN Y 184 GLN Y 225 ASN Z 184 GLN Z 281 HIS Z 310 ASN 0 184 GLN 0 317 ASN 1 184 GLN 2 310 ASN 2 315 ASN 2 418 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 ** both conformations clash, **PLEASE CHECK MANUALLY** 7 310 ASN 7 315 ASN 8 184 GLN 8 225 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 ** h 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 315 ASN i 184 GLN i 225 ASN j 184 GLN j 281 HIS ** j 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 317 ASN l 184 GLN l 418 ASN m 310 ASN m 315 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 315 ASN p 317 ASN q 184 GLN ** r 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 w 310 ASN x 184 GLN Total number of N/Q/H flips: 114 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8771 moved from start: 0.2017 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 150960 Z= 0.251 Angle : 0.559 5.813 206100 Z= 0.290 Chirality : 0.042 0.146 24360 Planarity : 0.005 0.045 26880 Dihedral : 4.876 17.592 21540 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 7.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.97 % Favored : 95.03 % Rotamer: Outliers : 3.76 % Allowed : 21.32 % Favored : 74.92 % 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: -3.07 (0.06), residues: 19320 helix: -3.89 (0.07), residues: 1680 sheet: -1.13 (0.07), residues: 5040 loop : -2.28 (0.05), residues: 12600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP t 212 HIS 0.003 0.001 HIS d 252 PHE 0.011 0.001 PHE M 302 TYR 0.014 0.001 TYR l 288 ARG 0.007 0.000 ARG s 189 *********************** 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 1689 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 612 poor density : 1077 time to evaluate : 13.232 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: A 301 ASP cc_start: 0.8043 (m-30) cc_final: 0.7742 (m-30) REVERT: B 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9029 (pp) REVERT: B 411 LYS cc_start: 0.8918 (tttt) cc_final: 0.8568 (ttpp) REVERT: C 411 LYS cc_start: 0.9136 (ttpp) cc_final: 0.8848 (ttpp) REVERT: D 166 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8635 (pp) REVERT: D 375 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8420 (pp) REVERT: E 411 LYS cc_start: 0.8773 (tttt) cc_final: 0.8505 (ttpp) REVERT: F 301 ASP cc_start: 0.8044 (m-30) cc_final: 0.7745 (m-30) REVERT: G 375 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.9030 (pp) REVERT: G 411 LYS cc_start: 0.8923 (tttt) cc_final: 0.8572 (ttpp) REVERT: H 411 LYS cc_start: 0.9136 (ttpp) cc_final: 0.8849 (ttpp) REVERT: I 166 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8636 (pp) REVERT: I 375 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8419 (pp) REVERT: J 411 LYS cc_start: 0.8772 (tttt) cc_final: 0.8504 (ttpp) REVERT: K 301 ASP cc_start: 0.8039 (m-30) cc_final: 0.7739 (m-30) REVERT: L 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9030 (pp) REVERT: L 411 LYS cc_start: 0.8920 (tttt) cc_final: 0.8568 (ttpp) REVERT: M 411 LYS cc_start: 0.9134 (ttpp) cc_final: 0.8846 (ttpp) REVERT: N 166 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8635 (pp) REVERT: N 375 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8420 (pp) REVERT: O 411 LYS cc_start: 0.8770 (tttt) cc_final: 0.8546 (ttpp) REVERT: P 301 ASP cc_start: 0.8041 (m-30) cc_final: 0.7740 (m-30) REVERT: Q 375 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9029 (pp) REVERT: Q 411 LYS cc_start: 0.8920 (tttt) cc_final: 0.8569 (ttpp) REVERT: R 411 LYS cc_start: 0.9134 (ttpp) cc_final: 0.8848 (ttpp) REVERT: S 166 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8636 (pp) REVERT: S 375 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8417 (pp) REVERT: T 166 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8892 (pp) REVERT: T 411 LYS cc_start: 0.8773 (tttt) cc_final: 0.8506 (ttpp) REVERT: T 417 GLU cc_start: 0.7900 (tp30) cc_final: 0.7700 (tp30) REVERT: U 301 ASP cc_start: 0.8044 (m-30) cc_final: 0.7744 (m-30) REVERT: V 375 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.9030 (pp) REVERT: V 411 LYS cc_start: 0.8923 (tttt) cc_final: 0.8572 (ttpp) REVERT: W 411 LYS cc_start: 0.9135 (ttpp) cc_final: 0.8848 (ttpp) REVERT: X 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8636 (pp) REVERT: X 375 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8420 (pp) REVERT: Y 166 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8896 (pp) REVERT: Y 411 LYS cc_start: 0.8771 (tttt) cc_final: 0.8504 (ttpp) REVERT: Z 301 ASP cc_start: 0.8043 (m-30) cc_final: 0.7741 (m-30) REVERT: 0 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9029 (pp) REVERT: 0 411 LYS cc_start: 0.8919 (tttt) cc_final: 0.8568 (ttpp) REVERT: 1 411 LYS cc_start: 0.9137 (ttpp) cc_final: 0.8850 (ttpp) REVERT: 2 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8635 (pp) REVERT: 2 375 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8421 (pp) REVERT: 3 411 LYS cc_start: 0.8773 (tttt) cc_final: 0.8506 (ttpp) REVERT: 4 301 ASP cc_start: 0.8041 (m-30) cc_final: 0.7740 (m-30) REVERT: 5 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9030 (pp) REVERT: 5 411 LYS cc_start: 0.8920 (tttt) cc_final: 0.8569 (ttpp) REVERT: 6 411 LYS cc_start: 0.9133 (ttpp) cc_final: 0.8846 (ttpp) REVERT: 7 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8635 (pp) REVERT: 7 375 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8417 (pp) REVERT: 8 166 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8892 (pp) REVERT: 8 411 LYS cc_start: 0.8773 (tttt) cc_final: 0.8506 (ttpp) REVERT: 8 417 GLU cc_start: 0.7902 (tp30) cc_final: 0.7701 (tp30) REVERT: 9 301 ASP cc_start: 0.8039 (m-30) cc_final: 0.7738 (m-30) REVERT: a 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9030 (pp) REVERT: a 411 LYS cc_start: 0.8920 (tttt) cc_final: 0.8568 (ttpp) REVERT: b 411 LYS cc_start: 0.9136 (ttpp) cc_final: 0.8849 (ttpp) REVERT: c 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8635 (pp) REVERT: c 375 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8422 (pp) REVERT: d 166 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8892 (pp) REVERT: d 411 LYS cc_start: 0.8769 (tttt) cc_final: 0.8545 (ttpp) REVERT: e 301 ASP cc_start: 0.8040 (m-30) cc_final: 0.7739 (m-30) REVERT: f 375 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9029 (pp) REVERT: f 411 LYS cc_start: 0.8920 (tttt) cc_final: 0.8570 (ttpp) REVERT: g 411 LYS cc_start: 0.9133 (ttpp) cc_final: 0.8847 (ttpp) REVERT: h 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8635 (pp) REVERT: h 375 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8418 (pp) REVERT: i 411 LYS cc_start: 0.8771 (tttt) cc_final: 0.8545 (ttpp) REVERT: j 301 ASP cc_start: 0.8038 (m-30) cc_final: 0.7738 (m-30) REVERT: k 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9029 (pp) REVERT: k 411 LYS cc_start: 0.8920 (tttt) cc_final: 0.8569 (ttpp) REVERT: l 411 LYS cc_start: 0.9136 (ttpp) cc_final: 0.8849 (ttpp) REVERT: m 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8635 (pp) REVERT: m 375 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8421 (pp) REVERT: n 411 LYS cc_start: 0.8770 (tttt) cc_final: 0.8544 (ttpp) REVERT: o 301 ASP cc_start: 0.8043 (m-30) cc_final: 0.7744 (m-30) REVERT: p 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9029 (pp) REVERT: p 411 LYS cc_start: 0.8924 (tttt) cc_final: 0.8572 (ttpp) REVERT: q 411 LYS cc_start: 0.9136 (ttpp) cc_final: 0.8848 (ttpp) REVERT: r 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8636 (pp) REVERT: r 375 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8420 (pp) REVERT: s 166 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8895 (pp) REVERT: s 411 LYS cc_start: 0.8771 (tttt) cc_final: 0.8505 (ttpp) REVERT: t 301 ASP cc_start: 0.8042 (m-30) cc_final: 0.7741 (m-30) REVERT: u 375 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9029 (pp) REVERT: u 411 LYS cc_start: 0.8918 (tttt) cc_final: 0.8567 (ttpp) REVERT: v 411 LYS cc_start: 0.9137 (ttpp) cc_final: 0.8850 (ttpp) REVERT: w 166 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8636 (pp) REVERT: w 375 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8420 (pp) REVERT: x 411 LYS cc_start: 0.8773 (tttt) cc_final: 0.8507 (ttpp) REVERT: x 417 GLU cc_start: 0.7899 (tp30) cc_final: 0.7699 (tp30) outliers start: 612 outliers final: 384 residues processed: 1617 average time/residue: 1.2833 time to fit residues: 3646.5409 Evaluate side-chains 1356 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 931 time to evaluate : 12.938 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 168 ASP Chi-restraints excluded: chain A residue 223 ASP Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 375 LEU Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 168 ASP Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 147 VAL Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 402 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 223 ASP Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 379 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 168 ASP Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 364 ILE Chi-restraints excluded: chain G residue 375 LEU Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 168 ASP Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 358 THR Chi-restraints excluded: chain H residue 379 LEU Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 166 LEU Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 223 ASP Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 280 ILE Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 364 ILE Chi-restraints excluded: chain L residue 375 LEU Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 168 ASP Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain M residue 379 LEU Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 342 THR Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 402 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 223 ASP Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 280 ILE Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 379 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 168 ASP Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 364 ILE Chi-restraints excluded: chain Q residue 375 LEU Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 358 THR Chi-restraints excluded: chain R residue 379 LEU Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 166 LEU Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 342 THR Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 223 ASP Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 168 ASP Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 375 LEU Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 168 ASP Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 358 THR Chi-restraints excluded: chain W residue 379 LEU Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 147 VAL Chi-restraints excluded: chain X residue 166 LEU Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 342 THR Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 402 VAL Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 168 ASP Chi-restraints excluded: chain Z residue 223 ASP Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 379 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 168 ASP Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 364 ILE Chi-restraints excluded: chain 0 residue 375 LEU Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 168 ASP Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 358 THR Chi-restraints excluded: chain 1 residue 379 LEU Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 166 LEU Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 342 THR Chi-restraints excluded: chain 3 residue 358 THR Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 402 VAL Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 223 ASP Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 168 ASP Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 364 ILE Chi-restraints excluded: chain 5 residue 375 LEU Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 168 ASP Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 358 THR Chi-restraints excluded: chain 6 residue 379 LEU Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 147 VAL Chi-restraints excluded: chain 7 residue 166 LEU Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 342 THR Chi-restraints excluded: chain 8 residue 358 THR Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 402 VAL Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 223 ASP Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 379 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 168 ASP Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 364 ILE Chi-restraints excluded: chain a residue 375 LEU Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 168 ASP Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 358 THR Chi-restraints excluded: chain b residue 379 LEU Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 342 THR Chi-restraints excluded: chain d residue 358 THR Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 402 VAL Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 168 ASP Chi-restraints excluded: chain e residue 223 ASP Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 280 ILE Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 379 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 168 ASP Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 375 LEU Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 168 ASP Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 358 THR Chi-restraints excluded: chain g residue 379 LEU Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 147 VAL Chi-restraints excluded: chain h residue 166 LEU Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 342 THR Chi-restraints excluded: chain i residue 358 THR Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 402 VAL Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 223 ASP Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 280 ILE Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 379 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 168 ASP Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 364 ILE Chi-restraints excluded: chain k residue 375 LEU Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 168 ASP Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 358 THR Chi-restraints excluded: chain l residue 379 LEU Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 342 THR Chi-restraints excluded: chain n residue 358 THR Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 402 VAL Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 168 ASP Chi-restraints excluded: chain o residue 223 ASP Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 379 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 364 ILE Chi-restraints excluded: chain p residue 375 LEU Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 168 ASP Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 358 THR Chi-restraints excluded: chain q residue 379 LEU Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 342 THR Chi-restraints excluded: chain s residue 358 THR Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 402 VAL Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 223 ASP Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 379 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 168 ASP Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 364 ILE Chi-restraints excluded: chain u residue 375 LEU Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 168 ASP Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 358 THR Chi-restraints excluded: chain v residue 379 LEU Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 147 VAL Chi-restraints excluded: chain w residue 166 LEU Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 358 THR Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 402 VAL Chi-restraints excluded: chain x residue 438 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1725 optimal weight: 10.0000 chunk 1313 optimal weight: 10.0000 chunk 906 optimal weight: 5.9990 chunk 193 optimal weight: 9.9990 chunk 833 optimal weight: 10.0000 chunk 1172 optimal weight: 5.9990 chunk 1752 optimal weight: 7.9990 chunk 1855 optimal weight: 5.9990 chunk 915 optimal weight: 5.9990 chunk 1661 optimal weight: 9.9990 chunk 500 optimal weight: 2.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- 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** B 315 ASN B 418 ASN C 315 ASN D 418 ASN ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 315 ASN G 418 ASN H 315 ASN H 418 ASN ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 315 ASN L 418 ASN M 315 ASN M 418 ASN N 418 ASN ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 418 ASN R 315 ASN ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 418 ASN W 315 ASN W 418 ASN ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 418 ASN 1 315 ASN 1 418 ASN ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 418 ASN ** 6 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 315 ASN 6 418 ASN 7 418 ASN ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 418 ASN b 315 ASN b 418 ASN c 418 ASN ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 418 ASN ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 418 ASN g 418 ASN ** h 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 418 ASN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 315 ASN k 418 ASN l 315 ASN m 418 ASN ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 418 ASN q 418 ASN ** r 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 418 ASN ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 315 ASN u 418 ASN v 315 ASN v 418 ASN w 315 ASN w 418 ASN ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8811 moved from start: 0.2208 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.032 150960 Z= 0.455 Angle : 0.638 5.689 206100 Z= 0.332 Chirality : 0.045 0.142 24360 Planarity : 0.005 0.039 26880 Dihedral : 5.089 18.419 21540 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.34 % Favored : 90.66 % Rotamer: Outliers : 5.61 % Allowed : 21.89 % Favored : 72.50 % 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: -2.90 (0.06), residues: 19320 helix: -3.58 (0.09), residues: 1680 sheet: -1.18 (0.07), residues: 5160 loop : -2.10 (0.05), residues: 12480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP T 212 HIS 0.005 0.001 HIS a 252 PHE 0.014 0.002 PHE p 302 TYR 0.015 0.001 TYR C 288 ARG 0.004 0.000 ARG r 133 *********************** 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 1869 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 912 poor density : 957 time to evaluate : 12.829 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: A 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7586 (m-30) REVERT: C 301 ASP cc_start: 0.8017 (m-30) cc_final: 0.7646 (m-30) REVERT: C 411 LYS cc_start: 0.9149 (ttpp) cc_final: 0.8821 (ttpp) REVERT: D 375 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8676 (pp) REVERT: E 411 LYS cc_start: 0.8984 (tttt) cc_final: 0.8502 (ttpp) REVERT: F 301 ASP cc_start: 0.8007 (m-30) cc_final: 0.7588 (m-30) REVERT: H 301 ASP cc_start: 0.8021 (m-30) cc_final: 0.7646 (m-30) REVERT: H 411 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8822 (ttpp) REVERT: I 375 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8677 (pp) REVERT: J 411 LYS cc_start: 0.8984 (tttt) cc_final: 0.8501 (ttpp) REVERT: K 301 ASP cc_start: 0.8007 (m-30) cc_final: 0.7583 (m-30) REVERT: M 301 ASP cc_start: 0.8020 (m-30) cc_final: 0.7646 (m-30) REVERT: M 411 LYS cc_start: 0.9151 (ttpp) cc_final: 0.8822 (ttpp) REVERT: N 375 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8677 (pp) REVERT: O 411 LYS cc_start: 0.9112 (tttt) cc_final: 0.8593 (ttpp) REVERT: P 301 ASP cc_start: 0.8007 (m-30) cc_final: 0.7583 (m-30) REVERT: R 301 ASP cc_start: 0.8020 (m-30) cc_final: 0.7646 (m-30) REVERT: R 411 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8821 (ttpp) REVERT: S 375 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8677 (pp) REVERT: T 166 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.8960 (pp) REVERT: T 411 LYS cc_start: 0.8985 (tttt) cc_final: 0.8504 (ttpp) REVERT: U 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7585 (m-30) REVERT: W 301 ASP cc_start: 0.8021 (m-30) cc_final: 0.7646 (m-30) REVERT: W 411 LYS cc_start: 0.9151 (ttpp) cc_final: 0.8823 (ttpp) REVERT: X 375 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8678 (pp) REVERT: Y 166 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8967 (pp) REVERT: Y 411 LYS cc_start: 0.8985 (tttt) cc_final: 0.8503 (ttpp) REVERT: Z 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7589 (m-30) REVERT: 1 301 ASP cc_start: 0.8017 (m-30) cc_final: 0.7646 (m-30) REVERT: 1 411 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8822 (ttpp) REVERT: 2 375 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8676 (pp) REVERT: 3 411 LYS cc_start: 0.8984 (tttt) cc_final: 0.8501 (ttpp) REVERT: 4 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7583 (m-30) REVERT: 6 301 ASP cc_start: 0.8021 (m-30) cc_final: 0.7648 (m-30) REVERT: 6 411 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8822 (ttpp) REVERT: 7 375 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8677 (pp) REVERT: 8 166 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.8960 (pp) REVERT: 8 411 LYS cc_start: 0.8986 (tttt) cc_final: 0.8505 (ttpp) REVERT: 9 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7583 (m-30) REVERT: b 301 ASP cc_start: 0.8021 (m-30) cc_final: 0.7647 (m-30) REVERT: b 411 LYS cc_start: 0.9151 (ttpp) cc_final: 0.8823 (ttpp) REVERT: c 375 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8678 (pp) REVERT: d 166 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8962 (pp) REVERT: d 411 LYS cc_start: 0.9113 (tttt) cc_final: 0.8594 (ttpp) REVERT: e 301 ASP cc_start: 0.8005 (m-30) cc_final: 0.7582 (m-30) REVERT: g 301 ASP cc_start: 0.8020 (m-30) cc_final: 0.7646 (m-30) REVERT: g 411 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8821 (ttpp) REVERT: h 375 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8677 (pp) REVERT: i 411 LYS cc_start: 0.9110 (tttt) cc_final: 0.8587 (ttpp) REVERT: j 301 ASP cc_start: 0.8006 (m-30) cc_final: 0.7583 (m-30) REVERT: l 301 ASP cc_start: 0.8020 (m-30) cc_final: 0.7647 (m-30) REVERT: l 411 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8822 (ttpp) REVERT: m 375 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8677 (pp) REVERT: n 411 LYS cc_start: 0.9110 (tttt) cc_final: 0.8586 (ttpp) REVERT: o 301 ASP cc_start: 0.8007 (m-30) cc_final: 0.7582 (m-30) REVERT: q 301 ASP cc_start: 0.8020 (m-30) cc_final: 0.7646 (m-30) REVERT: q 411 LYS cc_start: 0.9151 (ttpp) cc_final: 0.8823 (ttpp) REVERT: r 375 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8677 (pp) REVERT: s 166 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8960 (pp) REVERT: s 411 LYS cc_start: 0.8988 (tttt) cc_final: 0.8509 (ttpp) REVERT: t 301 ASP cc_start: 0.8007 (m-30) cc_final: 0.7584 (m-30) REVERT: v 301 ASP cc_start: 0.8018 (m-30) cc_final: 0.7646 (m-30) REVERT: v 411 LYS cc_start: 0.9150 (ttpp) cc_final: 0.8822 (ttpp) REVERT: w 375 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8676 (pp) REVERT: x 411 LYS cc_start: 0.8985 (tttt) cc_final: 0.8506 (ttpp) outliers start: 912 outliers final: 708 residues processed: 1785 average time/residue: 1.1913 time to fit residues: 3785.3139 Evaluate side-chains 1623 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 725 poor density : 898 time to evaluate : 12.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 168 ASP Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 255 ASN Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 189 ARG Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 255 ASN Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 438 VAL Chi-restraints excluded: chain C residue 133 ARG Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 168 ASP Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain C residue 402 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 144 THR Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 255 ASN Chi-restraints excluded: chain D residue 280 ILE Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 438 VAL Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 280 ILE Chi-restraints excluded: chain E residue 336 ASP Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 379 LEU Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 402 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 255 ASN Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 ILE Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 379 LEU Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 402 VAL Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 168 ASP Chi-restraints excluded: chain G residue 189 ARG Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 255 ASN Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain G residue 364 ILE Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 438 VAL Chi-restraints excluded: chain H residue 133 ARG Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 168 ASP Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 379 LEU Chi-restraints excluded: chain H residue 402 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 168 ASP Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 226 SER Chi-restraints excluded: chain I residue 255 ASN Chi-restraints excluded: chain I residue 280 ILE Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 364 ILE Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain I residue 438 VAL Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 144 THR Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 244 LEU Chi-restraints excluded: chain J residue 280 ILE Chi-restraints excluded: chain J residue 336 ASP Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 255 ASN Chi-restraints excluded: chain K residue 280 ILE Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 ILE Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 380 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 402 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 189 ARG Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 255 ASN Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 364 ILE Chi-restraints excluded: chain L residue 402 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain M residue 133 ARG Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 168 ASP Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 379 LEU Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain N residue 168 ASP Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 226 SER Chi-restraints excluded: chain N residue 255 ASN Chi-restraints excluded: chain N residue 280 ILE Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 364 ILE Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 144 THR Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 244 LEU Chi-restraints excluded: chain O residue 280 ILE Chi-restraints excluded: chain O residue 336 ASP Chi-restraints excluded: chain O residue 342 THR Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain O residue 385 THR Chi-restraints excluded: chain O residue 402 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 255 ASN Chi-restraints excluded: chain P residue 280 ILE Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 364 ILE Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 379 LEU Chi-restraints excluded: chain P residue 380 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 402 VAL Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 168 ASP Chi-restraints excluded: chain Q residue 189 ARG Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 255 ASN Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain Q residue 364 ILE Chi-restraints excluded: chain Q residue 402 VAL Chi-restraints excluded: chain Q residue 438 VAL Chi-restraints excluded: chain R residue 133 ARG Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 379 LEU Chi-restraints excluded: chain R residue 402 VAL Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 144 THR Chi-restraints excluded: chain S residue 168 ASP Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 226 SER Chi-restraints excluded: chain S residue 255 ASN Chi-restraints excluded: chain S residue 280 ILE Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 364 ILE Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 438 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 244 LEU Chi-restraints excluded: chain T residue 280 ILE Chi-restraints excluded: chain T residue 336 ASP Chi-restraints excluded: chain T residue 342 THR Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 379 LEU Chi-restraints excluded: chain T residue 385 THR Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 255 ASN Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 364 ILE Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 380 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 168 ASP Chi-restraints excluded: chain V residue 189 ARG Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 255 ASN Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 402 VAL Chi-restraints excluded: chain V residue 438 VAL Chi-restraints excluded: chain W residue 133 ARG Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 168 ASP Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 379 LEU Chi-restraints excluded: chain W residue 402 VAL Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 144 THR Chi-restraints excluded: chain X residue 168 ASP Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 226 SER Chi-restraints excluded: chain X residue 255 ASN Chi-restraints excluded: chain X residue 280 ILE Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain X residue 438 VAL Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 144 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 244 LEU Chi-restraints excluded: chain Y residue 280 ILE Chi-restraints excluded: chain Y residue 336 ASP Chi-restraints excluded: chain Y residue 342 THR Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 379 LEU Chi-restraints excluded: chain Y residue 385 THR Chi-restraints excluded: chain Y residue 402 VAL Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 141 SER Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 168 ASP Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 255 ASN Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 ILE Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 379 LEU Chi-restraints excluded: chain Z residue 380 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 402 VAL Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 168 ASP Chi-restraints excluded: chain 0 residue 189 ARG Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 255 ASN Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 0 residue 364 ILE Chi-restraints excluded: chain 0 residue 402 VAL Chi-restraints excluded: chain 0 residue 438 VAL Chi-restraints excluded: chain 1 residue 133 ARG Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 168 ASP Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 379 LEU Chi-restraints excluded: chain 1 residue 402 VAL Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 144 THR Chi-restraints excluded: chain 2 residue 168 ASP Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 226 SER Chi-restraints excluded: chain 2 residue 255 ASN Chi-restraints excluded: chain 2 residue 280 ILE Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 364 ILE Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 2 residue 438 VAL Chi-restraints excluded: chain 3 residue 141 SER Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 244 LEU Chi-restraints excluded: chain 3 residue 280 ILE Chi-restraints excluded: chain 3 residue 336 ASP Chi-restraints excluded: chain 3 residue 342 THR Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 358 THR Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 379 LEU Chi-restraints excluded: chain 3 residue 385 THR Chi-restraints excluded: chain 3 residue 402 VAL Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 141 SER Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 364 ILE Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 380 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 168 ASP Chi-restraints excluded: chain 5 residue 189 ARG Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 255 ASN Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 5 residue 364 ILE Chi-restraints excluded: chain 5 residue 402 VAL Chi-restraints excluded: chain 5 residue 438 VAL Chi-restraints excluded: chain 6 residue 133 ARG Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 168 ASP Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 379 LEU Chi-restraints excluded: chain 6 residue 402 VAL Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 144 THR Chi-restraints excluded: chain 7 residue 168 ASP Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 226 SER Chi-restraints excluded: chain 7 residue 255 ASN Chi-restraints excluded: chain 7 residue 280 ILE Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 364 ILE Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 7 residue 438 VAL Chi-restraints excluded: chain 8 residue 141 SER Chi-restraints excluded: chain 8 residue 144 THR Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 244 LEU Chi-restraints excluded: chain 8 residue 280 ILE Chi-restraints excluded: chain 8 residue 336 ASP Chi-restraints excluded: chain 8 residue 342 THR Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 358 THR Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 379 LEU Chi-restraints excluded: chain 8 residue 385 THR Chi-restraints excluded: chain 8 residue 402 VAL Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 141 SER Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 255 ASN Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 364 ILE Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 379 LEU Chi-restraints excluded: chain 9 residue 380 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 402 VAL Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 168 ASP Chi-restraints excluded: chain a residue 189 ARG Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 255 ASN Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain a residue 364 ILE Chi-restraints excluded: chain a residue 402 VAL Chi-restraints excluded: chain a residue 438 VAL Chi-restraints excluded: chain b residue 133 ARG Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 168 ASP Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 379 LEU Chi-restraints excluded: chain b residue 402 VAL Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 144 THR Chi-restraints excluded: chain c residue 168 ASP Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 226 SER Chi-restraints excluded: chain c residue 255 ASN Chi-restraints excluded: chain c residue 280 ILE Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 364 ILE Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain c residue 438 VAL Chi-restraints excluded: chain d residue 141 SER Chi-restraints excluded: chain d residue 144 THR Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 244 LEU Chi-restraints excluded: chain d residue 280 ILE Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 342 THR Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 358 THR Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 379 LEU Chi-restraints excluded: chain d residue 385 THR Chi-restraints excluded: chain d residue 402 VAL Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 141 SER Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 168 ASP Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 255 ASN Chi-restraints excluded: chain e residue 280 ILE Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 364 ILE Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 379 LEU Chi-restraints excluded: chain e residue 380 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 402 VAL Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 168 ASP Chi-restraints excluded: chain f residue 189 ARG Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 255 ASN Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 402 VAL Chi-restraints excluded: chain f residue 438 VAL Chi-restraints excluded: chain g residue 133 ARG Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 168 ASP Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 379 LEU Chi-restraints excluded: chain g residue 402 VAL Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 144 THR Chi-restraints excluded: chain h residue 168 ASP Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 226 SER Chi-restraints excluded: chain h residue 255 ASN Chi-restraints excluded: chain h residue 280 ILE Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain h residue 438 VAL Chi-restraints excluded: chain i residue 141 SER Chi-restraints excluded: chain i residue 144 THR Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 244 LEU Chi-restraints excluded: chain i residue 280 ILE Chi-restraints excluded: chain i residue 336 ASP Chi-restraints excluded: chain i residue 342 THR Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 358 THR Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 379 LEU Chi-restraints excluded: chain i residue 385 THR Chi-restraints excluded: chain i residue 402 VAL Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 141 SER Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 255 ASN Chi-restraints excluded: chain j residue 280 ILE Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 364 ILE Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 379 LEU Chi-restraints excluded: chain j residue 380 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 402 VAL Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 168 ASP Chi-restraints excluded: chain k residue 189 ARG Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 255 ASN Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain k residue 364 ILE Chi-restraints excluded: chain k residue 402 VAL Chi-restraints excluded: chain k residue 438 VAL Chi-restraints excluded: chain l residue 133 ARG Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 168 ASP Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 379 LEU Chi-restraints excluded: chain l residue 402 VAL Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 144 THR Chi-restraints excluded: chain m residue 168 ASP Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 226 SER Chi-restraints excluded: chain m residue 255 ASN Chi-restraints excluded: chain m residue 280 ILE Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 364 ILE Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain m residue 438 VAL Chi-restraints excluded: chain n residue 141 SER Chi-restraints excluded: chain n residue 144 THR Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 244 LEU Chi-restraints excluded: chain n residue 280 ILE Chi-restraints excluded: chain n residue 336 ASP Chi-restraints excluded: chain n residue 342 THR Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 358 THR Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 379 LEU Chi-restraints excluded: chain n residue 385 THR Chi-restraints excluded: chain n residue 402 VAL Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 141 SER Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 168 ASP Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 255 ASN Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 364 ILE Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 379 LEU Chi-restraints excluded: chain o residue 380 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 402 VAL Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 189 ARG Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 255 ASN Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain p residue 364 ILE Chi-restraints excluded: chain p residue 402 VAL Chi-restraints excluded: chain p residue 438 VAL Chi-restraints excluded: chain q residue 133 ARG Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 168 ASP Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 379 LEU Chi-restraints excluded: chain q residue 402 VAL Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 144 THR Chi-restraints excluded: chain r residue 168 ASP Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 255 ASN Chi-restraints excluded: chain r residue 280 ILE Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 364 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain r residue 438 VAL Chi-restraints excluded: chain s residue 141 SER Chi-restraints excluded: chain s residue 144 THR Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 244 LEU Chi-restraints excluded: chain s residue 280 ILE Chi-restraints excluded: chain s residue 336 ASP Chi-restraints excluded: chain s residue 342 THR Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 358 THR Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 379 LEU Chi-restraints excluded: chain s residue 385 THR Chi-restraints excluded: chain s residue 402 VAL Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 141 SER Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 255 ASN Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 364 ILE Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 379 LEU Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 402 VAL Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 168 ASP Chi-restraints excluded: chain u residue 189 ARG Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 255 ASN Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain u residue 364 ILE Chi-restraints excluded: chain u residue 402 VAL Chi-restraints excluded: chain u residue 438 VAL Chi-restraints excluded: chain v residue 133 ARG Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 168 ASP Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 379 LEU Chi-restraints excluded: chain v residue 402 VAL Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 144 THR Chi-restraints excluded: chain w residue 168 ASP Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 226 SER Chi-restraints excluded: chain w residue 255 ASN Chi-restraints excluded: chain w residue 280 ILE Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain x residue 141 SER Chi-restraints excluded: chain x residue 144 THR Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 244 LEU Chi-restraints excluded: chain x residue 280 ILE Chi-restraints excluded: chain x residue 336 ASP Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 358 THR Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 379 LEU Chi-restraints excluded: chain x residue 385 THR Chi-restraints excluded: chain x residue 402 VAL Chi-restraints excluded: chain x residue 438 VAL 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: 7.9990 chunk 26 optimal weight: 3.9990 chunk 1381 optimal weight: 4.9990 chunk 765 optimal weight: 3.9990 chunk 1583 optimal weight: 0.8980 chunk 1282 optimal weight: 9.9990 chunk 2 optimal weight: 10.0000 chunk 947 optimal weight: 8.9990 chunk 1665 optimal weight: 9.9990 chunk 468 optimal weight: 10.0000 overall best weight: 3.9788 ------------------------------------------------------------------------------- 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 B 173 HIS ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 418 ASN G 173 HIS ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 418 ASN L 173 HIS ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 418 ASN Q 173 HIS S 418 ASN ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 418 ASN V 173 HIS ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 418 ASN 0 173 HIS ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 418 ASN 5 173 HIS 6 184 GLN ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 418 ASN a 173 HIS ** 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 f 173 HIS g 315 ASN ** h 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 418 ASN k 173 HIS ** 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 q 315 ASN ** r 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 418 ASN u 173 HIS ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8789 moved from start: 0.2333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.027 150960 Z= 0.342 Angle : 0.584 6.197 206100 Z= 0.302 Chirality : 0.044 0.142 24360 Planarity : 0.004 0.042 26880 Dihedral : 4.863 18.236 21540 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 6.38 % Allowed : 21.97 % Favored : 71.65 % 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: -2.76 (0.06), residues: 19320 helix: -3.36 (0.10), residues: 1680 sheet: -0.95 (0.08), residues: 4860 loop : -2.08 (0.05), residues: 12780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP O 212 HIS 0.003 0.001 HIS Q 252 PHE 0.012 0.001 PHE O 302 TYR 0.014 0.001 TYR 6 288 ARG 0.004 0.000 ARG r 133 *********************** 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 2045 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1037 poor density : 1008 time to evaluate : 13.060 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: A 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7667 (m-30) REVERT: C 141 SER cc_start: 0.9044 (OUTLIER) cc_final: 0.8838 (t) REVERT: C 301 ASP cc_start: 0.8001 (m-30) cc_final: 0.7616 (m-30) REVERT: C 350 MET cc_start: 0.8322 (mtp) cc_final: 0.8112 (mtp) REVERT: C 411 LYS cc_start: 0.9107 (ttpp) cc_final: 0.8789 (ttpp) REVERT: D 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9191 (pt) REVERT: E 411 LYS cc_start: 0.8965 (tttt) cc_final: 0.8493 (ttpp) REVERT: F 301 ASP cc_start: 0.8020 (m-30) cc_final: 0.7670 (m-30) REVERT: H 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8840 (t) REVERT: H 301 ASP cc_start: 0.8001 (m-30) cc_final: 0.7614 (m-30) REVERT: H 350 MET cc_start: 0.8325 (mtp) cc_final: 0.8112 (mtp) REVERT: H 411 LYS cc_start: 0.9107 (ttpp) cc_final: 0.8790 (ttpp) REVERT: I 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9191 (pt) REVERT: J 411 LYS cc_start: 0.8964 (tttt) cc_final: 0.8495 (ttpp) REVERT: K 301 ASP cc_start: 0.8013 (m-30) cc_final: 0.7661 (m-30) REVERT: M 141 SER cc_start: 0.9044 (OUTLIER) cc_final: 0.8839 (t) REVERT: M 301 ASP cc_start: 0.8001 (m-30) cc_final: 0.7614 (m-30) REVERT: M 350 MET cc_start: 0.8324 (mtp) cc_final: 0.8109 (mtp) REVERT: M 411 LYS cc_start: 0.9107 (ttpp) cc_final: 0.8788 (ttpp) REVERT: N 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9191 (pt) REVERT: O 411 LYS cc_start: 0.9089 (tttt) cc_final: 0.8596 (ttpp) REVERT: P 301 ASP cc_start: 0.8016 (m-30) cc_final: 0.7659 (m-30) REVERT: R 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8840 (t) REVERT: R 301 ASP cc_start: 0.8000 (m-30) cc_final: 0.7612 (m-30) REVERT: R 350 MET cc_start: 0.8324 (mtp) cc_final: 0.8109 (mtp) REVERT: R 411 LYS cc_start: 0.9106 (ttpp) cc_final: 0.8790 (ttpp) REVERT: S 244 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9191 (pt) REVERT: T 166 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8915 (pp) REVERT: T 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8502 (ttpp) REVERT: U 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7670 (m-30) REVERT: W 141 SER cc_start: 0.9044 (OUTLIER) cc_final: 0.8839 (t) REVERT: W 301 ASP cc_start: 0.8000 (m-30) cc_final: 0.7614 (m-30) REVERT: W 350 MET cc_start: 0.8325 (mtp) cc_final: 0.8110 (mtp) REVERT: W 411 LYS cc_start: 0.9106 (ttpp) cc_final: 0.8790 (ttpp) REVERT: X 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9191 (pt) REVERT: Y 166 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8932 (pp) REVERT: Y 411 LYS cc_start: 0.8964 (tttt) cc_final: 0.8493 (ttpp) REVERT: Z 301 ASP cc_start: 0.8017 (m-30) cc_final: 0.7668 (m-30) REVERT: 1 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8840 (t) REVERT: 1 301 ASP cc_start: 0.8001 (m-30) cc_final: 0.7613 (m-30) REVERT: 1 350 MET cc_start: 0.8322 (mtp) cc_final: 0.8111 (mtp) REVERT: 1 411 LYS cc_start: 0.9107 (ttpp) cc_final: 0.8790 (ttpp) REVERT: 2 244 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9190 (pt) REVERT: 3 411 LYS cc_start: 0.8966 (tttt) cc_final: 0.8494 (ttpp) REVERT: 4 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7660 (m-30) REVERT: 6 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8841 (t) REVERT: 6 301 ASP cc_start: 0.8002 (m-30) cc_final: 0.7615 (m-30) REVERT: 6 350 MET cc_start: 0.8325 (mtp) cc_final: 0.8108 (mtp) REVERT: 6 411 LYS cc_start: 0.9109 (ttpp) cc_final: 0.8791 (ttpp) REVERT: 7 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9191 (pt) REVERT: 8 166 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8913 (pp) REVERT: 8 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8500 (ttpp) REVERT: 9 301 ASP cc_start: 0.8013 (m-30) cc_final: 0.7656 (m-30) REVERT: b 141 SER cc_start: 0.9044 (OUTLIER) cc_final: 0.8840 (t) REVERT: b 301 ASP cc_start: 0.8002 (m-30) cc_final: 0.7615 (m-30) REVERT: b 350 MET cc_start: 0.8325 (mtp) cc_final: 0.8109 (mtp) REVERT: b 411 LYS cc_start: 0.9107 (ttpp) cc_final: 0.8790 (ttpp) REVERT: c 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9191 (pt) REVERT: d 166 LEU cc_start: 0.9178 (OUTLIER) cc_final: 0.8918 (pp) REVERT: d 411 LYS cc_start: 0.9090 (tttt) cc_final: 0.8595 (ttpp) REVERT: e 301 ASP cc_start: 0.8012 (m-30) cc_final: 0.7669 (m-30) REVERT: g 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8839 (t) REVERT: g 301 ASP cc_start: 0.8000 (m-30) cc_final: 0.7611 (m-30) REVERT: g 350 MET cc_start: 0.8325 (mtp) cc_final: 0.8107 (mtp) REVERT: g 411 LYS cc_start: 0.9106 (ttpp) cc_final: 0.8790 (ttpp) REVERT: h 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9192 (pt) REVERT: i 411 LYS cc_start: 0.9089 (tttt) cc_final: 0.8595 (ttpp) REVERT: j 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7666 (m-30) REVERT: l 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8839 (t) REVERT: l 301 ASP cc_start: 0.8002 (m-30) cc_final: 0.7613 (m-30) REVERT: l 350 MET cc_start: 0.8325 (mtp) cc_final: 0.8110 (mtp) REVERT: l 411 LYS cc_start: 0.9108 (ttpp) cc_final: 0.8790 (ttpp) REVERT: m 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9192 (pt) REVERT: n 411 LYS cc_start: 0.9089 (tttt) cc_final: 0.8594 (ttpp) REVERT: o 301 ASP cc_start: 0.8013 (m-30) cc_final: 0.7669 (m-30) REVERT: q 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8841 (t) REVERT: q 301 ASP cc_start: 0.8001 (m-30) cc_final: 0.7614 (m-30) REVERT: q 350 MET cc_start: 0.8324 (mtp) cc_final: 0.8111 (mtp) REVERT: q 411 LYS cc_start: 0.9108 (ttpp) cc_final: 0.8792 (ttpp) REVERT: r 244 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9193 (pt) REVERT: s 166 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8916 (pp) REVERT: s 411 LYS cc_start: 0.8968 (tttt) cc_final: 0.8501 (ttpp) REVERT: t 301 ASP cc_start: 0.8010 (m-30) cc_final: 0.7666 (m-30) REVERT: v 141 SER cc_start: 0.9045 (OUTLIER) cc_final: 0.8840 (t) REVERT: v 301 ASP cc_start: 0.8001 (m-30) cc_final: 0.7614 (m-30) REVERT: v 350 MET cc_start: 0.8322 (mtp) cc_final: 0.8112 (mtp) REVERT: v 411 LYS cc_start: 0.9106 (ttpp) cc_final: 0.8790 (ttpp) REVERT: w 244 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9192 (pt) REVERT: x 411 LYS cc_start: 0.8969 (tttt) cc_final: 0.8501 (ttpp) outliers start: 1037 outliers final: 732 residues processed: 1937 average time/residue: 1.2192 time to fit residues: 4245.2990 Evaluate side-chains 1593 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 761 poor density : 832 time to evaluate : 11.760 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 168 ASP Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 255 ASN Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 166 LEU Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain B residue 189 ARG Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 438 VAL Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 144 THR Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 189 ARG Chi-restraints excluded: chain C residue 210 SER Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 364 ILE Chi-restraints excluded: chain C residue 402 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 144 THR Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 244 LEU Chi-restraints excluded: chain D residue 280 ILE Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 380 LEU Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 245 VAL Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 336 ASP Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 402 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 144 THR Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 255 ASN Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 ILE Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 379 LEU Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 402 VAL Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 168 ASP Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 189 ARG Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain G residue 364 ILE Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 438 VAL Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 189 ARG Chi-restraints excluded: chain H residue 210 SER Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 364 ILE Chi-restraints excluded: chain H residue 402 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 168 ASP Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 280 ILE Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 364 ILE Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 380 LEU Chi-restraints excluded: chain I residue 385 THR Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 244 LEU Chi-restraints excluded: chain J residue 245 VAL Chi-restraints excluded: chain J residue 266 VAL Chi-restraints excluded: chain J residue 336 ASP Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 144 THR Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 255 ASN Chi-restraints excluded: chain K residue 280 ILE Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 ILE Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 380 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 402 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain L residue 189 ARG Chi-restraints excluded: chain L residue 198 VAL Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 336 ASP Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 364 ILE Chi-restraints excluded: chain L residue 402 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 144 THR Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 189 ARG Chi-restraints excluded: chain M residue 210 SER Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 364 ILE Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain N residue 168 ASP Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 244 LEU Chi-restraints excluded: chain N residue 280 ILE Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 364 ILE Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 380 LEU Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 244 LEU Chi-restraints excluded: chain O residue 245 VAL Chi-restraints excluded: chain O residue 266 VAL Chi-restraints excluded: chain O residue 336 ASP Chi-restraints excluded: chain O residue 342 THR Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 385 THR Chi-restraints excluded: chain O residue 402 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 144 THR Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 255 ASN Chi-restraints excluded: chain P residue 280 ILE Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 364 ILE Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 379 LEU Chi-restraints excluded: chain P residue 380 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 402 VAL Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 166 LEU Chi-restraints excluded: chain Q residue 168 ASP Chi-restraints excluded: chain Q residue 177 THR Chi-restraints excluded: chain Q residue 189 ARG Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 336 ASP Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain Q residue 364 ILE Chi-restraints excluded: chain Q residue 402 VAL Chi-restraints excluded: chain Q residue 438 VAL Chi-restraints excluded: chain R residue 141 SER Chi-restraints excluded: chain R residue 144 THR Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 189 ARG Chi-restraints excluded: chain R residue 210 SER Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 364 ILE Chi-restraints excluded: chain R residue 402 VAL Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 144 THR Chi-restraints excluded: chain S residue 168 ASP Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 244 LEU Chi-restraints excluded: chain S residue 280 ILE Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 364 ILE Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 380 LEU Chi-restraints excluded: chain S residue 385 THR Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 244 LEU Chi-restraints excluded: chain T residue 245 VAL Chi-restraints excluded: chain T residue 266 VAL Chi-restraints excluded: chain T residue 336 ASP Chi-restraints excluded: chain T residue 342 THR Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 385 THR Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 144 THR Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 255 ASN Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 364 ILE Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 380 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 166 LEU Chi-restraints excluded: chain V residue 168 ASP Chi-restraints excluded: chain V residue 177 THR Chi-restraints excluded: chain V residue 189 ARG Chi-restraints excluded: chain V residue 198 VAL Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 336 ASP Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 402 VAL Chi-restraints excluded: chain V residue 438 VAL Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain W residue 144 THR Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 189 ARG Chi-restraints excluded: chain W residue 210 SER Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 402 VAL Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 144 THR Chi-restraints excluded: chain X residue 168 ASP Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 244 LEU Chi-restraints excluded: chain X residue 280 ILE Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 380 LEU Chi-restraints excluded: chain X residue 385 THR Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 244 LEU Chi-restraints excluded: chain Y residue 245 VAL Chi-restraints excluded: chain Y residue 266 VAL Chi-restraints excluded: chain Y residue 336 ASP Chi-restraints excluded: chain Y residue 342 THR Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 385 THR Chi-restraints excluded: chain Y residue 402 VAL Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 144 THR Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 168 ASP Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 255 ASN Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 ILE Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 379 LEU Chi-restraints excluded: chain Z residue 380 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 402 VAL Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 166 LEU Chi-restraints excluded: chain 0 residue 168 ASP Chi-restraints excluded: chain 0 residue 177 THR Chi-restraints excluded: chain 0 residue 189 ARG Chi-restraints excluded: chain 0 residue 198 VAL Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 336 ASP Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 0 residue 364 ILE Chi-restraints excluded: chain 0 residue 402 VAL Chi-restraints excluded: chain 0 residue 438 VAL Chi-restraints excluded: chain 1 residue 141 SER Chi-restraints excluded: chain 1 residue 144 THR Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 189 ARG Chi-restraints excluded: chain 1 residue 210 SER Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 364 ILE Chi-restraints excluded: chain 1 residue 402 VAL Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 144 THR Chi-restraints excluded: chain 2 residue 168 ASP Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 244 LEU Chi-restraints excluded: chain 2 residue 280 ILE Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 364 ILE Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 380 LEU Chi-restraints excluded: chain 2 residue 385 THR Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 244 LEU Chi-restraints excluded: chain 3 residue 245 VAL Chi-restraints excluded: chain 3 residue 266 VAL Chi-restraints excluded: chain 3 residue 336 ASP Chi-restraints excluded: chain 3 residue 342 THR Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 358 THR Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 385 THR Chi-restraints excluded: chain 3 residue 402 VAL Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 144 THR Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 364 ILE Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 380 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 168 ASP Chi-restraints excluded: chain 5 residue 177 THR Chi-restraints excluded: chain 5 residue 189 ARG Chi-restraints excluded: chain 5 residue 198 VAL Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 336 ASP Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 5 residue 364 ILE Chi-restraints excluded: chain 5 residue 402 VAL Chi-restraints excluded: chain 5 residue 438 VAL Chi-restraints excluded: chain 6 residue 141 SER Chi-restraints excluded: chain 6 residue 144 THR Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 189 ARG Chi-restraints excluded: chain 6 residue 210 SER Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 402 VAL Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 144 THR Chi-restraints excluded: chain 7 residue 168 ASP Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 244 LEU Chi-restraints excluded: chain 7 residue 280 ILE Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 364 ILE Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 380 LEU Chi-restraints excluded: chain 7 residue 385 THR Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 244 LEU Chi-restraints excluded: chain 8 residue 245 VAL Chi-restraints excluded: chain 8 residue 266 VAL Chi-restraints excluded: chain 8 residue 336 ASP Chi-restraints excluded: chain 8 residue 342 THR Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 358 THR Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 385 THR Chi-restraints excluded: chain 8 residue 402 VAL Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 144 THR Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 255 ASN Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 364 ILE Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 379 LEU Chi-restraints excluded: chain 9 residue 380 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 402 VAL Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 166 LEU Chi-restraints excluded: chain a residue 168 ASP Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 189 ARG Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 336 ASP Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain a residue 364 ILE Chi-restraints excluded: chain a residue 402 VAL Chi-restraints excluded: chain a residue 438 VAL Chi-restraints excluded: chain b residue 141 SER Chi-restraints excluded: chain b residue 144 THR Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 189 ARG Chi-restraints excluded: chain b residue 210 SER Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 364 ILE Chi-restraints excluded: chain b residue 402 VAL Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 144 THR Chi-restraints excluded: chain c residue 168 ASP Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 244 LEU Chi-restraints excluded: chain c residue 280 ILE Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 364 ILE Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 380 LEU Chi-restraints excluded: chain c residue 385 THR Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 244 LEU Chi-restraints excluded: chain d residue 245 VAL Chi-restraints excluded: chain d residue 266 VAL Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 342 THR Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 358 THR Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 385 THR Chi-restraints excluded: chain d residue 402 VAL Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 144 THR Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 168 ASP Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 255 ASN Chi-restraints excluded: chain e residue 280 ILE Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 364 ILE Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 379 LEU Chi-restraints excluded: chain e residue 380 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 402 VAL Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain f residue 168 ASP Chi-restraints excluded: chain f residue 177 THR Chi-restraints excluded: chain f residue 189 ARG Chi-restraints excluded: chain f residue 198 VAL Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 336 ASP Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 402 VAL Chi-restraints excluded: chain f residue 438 VAL Chi-restraints excluded: chain g residue 141 SER Chi-restraints excluded: chain g residue 144 THR Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 189 ARG Chi-restraints excluded: chain g residue 210 SER Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 364 ILE Chi-restraints excluded: chain g residue 402 VAL Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 144 THR Chi-restraints excluded: chain h residue 168 ASP Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 244 LEU Chi-restraints excluded: chain h residue 280 ILE Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 380 LEU Chi-restraints excluded: chain h residue 385 THR Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 244 LEU Chi-restraints excluded: chain i residue 245 VAL Chi-restraints excluded: chain i residue 266 VAL Chi-restraints excluded: chain i residue 336 ASP Chi-restraints excluded: chain i residue 342 THR Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 358 THR Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 385 THR Chi-restraints excluded: chain i residue 402 VAL Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 144 THR Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 255 ASN Chi-restraints excluded: chain j residue 280 ILE Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 364 ILE Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 379 LEU Chi-restraints excluded: chain j residue 380 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 402 VAL Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 166 LEU Chi-restraints excluded: chain k residue 168 ASP Chi-restraints excluded: chain k residue 177 THR Chi-restraints excluded: chain k residue 189 ARG Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 336 ASP Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain k residue 364 ILE Chi-restraints excluded: chain k residue 402 VAL Chi-restraints excluded: chain k residue 438 VAL Chi-restraints excluded: chain l residue 141 SER Chi-restraints excluded: chain l residue 144 THR Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 189 ARG Chi-restraints excluded: chain l residue 210 SER Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 364 ILE Chi-restraints excluded: chain l residue 402 VAL Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 144 THR Chi-restraints excluded: chain m residue 168 ASP Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 244 LEU Chi-restraints excluded: chain m residue 280 ILE Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 364 ILE Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 380 LEU Chi-restraints excluded: chain m residue 385 THR Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 244 LEU Chi-restraints excluded: chain n residue 245 VAL Chi-restraints excluded: chain n residue 266 VAL Chi-restraints excluded: chain n residue 336 ASP Chi-restraints excluded: chain n residue 342 THR Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 358 THR Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 385 THR Chi-restraints excluded: chain n residue 402 VAL Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 144 THR Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 168 ASP Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 255 ASN Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 364 ILE Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 379 LEU Chi-restraints excluded: chain o residue 380 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 402 VAL Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain p residue 189 ARG Chi-restraints excluded: chain p residue 198 VAL Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 336 ASP Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain p residue 364 ILE Chi-restraints excluded: chain p residue 402 VAL Chi-restraints excluded: chain p residue 438 VAL Chi-restraints excluded: chain q residue 141 SER Chi-restraints excluded: chain q residue 144 THR Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 189 ARG Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 364 ILE Chi-restraints excluded: chain q residue 402 VAL Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 144 THR Chi-restraints excluded: chain r residue 168 ASP Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 244 LEU Chi-restraints excluded: chain r residue 280 ILE Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 364 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 380 LEU Chi-restraints excluded: chain r residue 385 THR Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 244 LEU Chi-restraints excluded: chain s residue 245 VAL Chi-restraints excluded: chain s residue 266 VAL Chi-restraints excluded: chain s residue 336 ASP Chi-restraints excluded: chain s residue 342 THR Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 358 THR Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 385 THR Chi-restraints excluded: chain s residue 402 VAL Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 144 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 255 ASN Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 364 ILE Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 379 LEU Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 402 VAL Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 168 ASP Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain u residue 189 ARG Chi-restraints excluded: chain u residue 198 VAL Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 336 ASP Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain u residue 364 ILE Chi-restraints excluded: chain u residue 402 VAL Chi-restraints excluded: chain u residue 438 VAL Chi-restraints excluded: chain v residue 141 SER Chi-restraints excluded: chain v residue 144 THR Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 189 ARG Chi-restraints excluded: chain v residue 210 SER Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 364 ILE Chi-restraints excluded: chain v residue 402 VAL Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 144 THR Chi-restraints excluded: chain w residue 168 ASP Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 244 LEU Chi-restraints excluded: chain w residue 280 ILE Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 385 THR Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 244 LEU Chi-restraints excluded: chain x residue 245 VAL Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 336 ASP Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 358 THR Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 385 THR Chi-restraints excluded: chain x residue 402 VAL Chi-restraints excluded: chain x residue 438 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 624 optimal weight: 5.9990 chunk 1671 optimal weight: 4.9990 chunk 366 optimal weight: 9.9990 chunk 1089 optimal weight: 7.9990 chunk 458 optimal weight: 10.0000 chunk 1857 optimal weight: 0.0070 chunk 1542 optimal weight: 7.9990 chunk 860 optimal weight: 6.9990 chunk 154 optimal weight: 5.9990 chunk 614 optimal weight: 10.0000 chunk 975 optimal weight: 4.9990 overall best weight: 4.4006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8797 moved from start: 0.2443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.028 150960 Z= 0.376 Angle : 0.598 7.186 206100 Z= 0.308 Chirality : 0.044 0.142 24360 Planarity : 0.004 0.039 26880 Dihedral : 4.825 17.816 21540 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.74 % Favored : 91.26 % Rotamer: Outliers : 7.77 % Allowed : 21.49 % Favored : 70.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.06), residues: 19320 helix: -3.29 (0.10), residues: 1680 sheet: -1.00 (0.07), residues: 4980 loop : -1.97 (0.05), residues: 12660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP E 212 HIS 0.004 0.001 HIS a 252 PHE 0.013 0.001 PHE 6 302 TYR 0.016 0.001 TYR C 288 ARG 0.004 0.000 ARG m 133 *********************** 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 2120 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1264 poor density : 856 time to evaluate : 13.408 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: A 301 ASP cc_start: 0.8032 (m-30) cc_final: 0.7688 (m-30) REVERT: B 210 SER cc_start: 0.9052 (OUTLIER) cc_final: 0.8843 (p) REVERT: C 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7631 (m-30) REVERT: C 411 LYS cc_start: 0.9098 (ttpp) cc_final: 0.8768 (ttpp) REVERT: D 244 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9203 (pt) REVERT: E 411 LYS cc_start: 0.8947 (tttt) cc_final: 0.8471 (ttpp) REVERT: F 301 ASP cc_start: 0.8036 (m-30) cc_final: 0.7692 (m-30) REVERT: G 210 SER cc_start: 0.9050 (OUTLIER) cc_final: 0.8840 (p) REVERT: H 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7632 (m-30) REVERT: H 411 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8774 (ttpp) REVERT: I 244 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9203 (pt) REVERT: J 411 LYS cc_start: 0.8952 (tttt) cc_final: 0.8482 (ttpp) REVERT: K 301 ASP cc_start: 0.8031 (m-30) cc_final: 0.7686 (m-30) REVERT: L 210 SER cc_start: 0.9052 (OUTLIER) cc_final: 0.8843 (p) REVERT: M 301 ASP cc_start: 0.8010 (m-30) cc_final: 0.7625 (m-30) REVERT: M 411 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8773 (ttpp) REVERT: N 244 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9203 (pt) REVERT: O 411 LYS cc_start: 0.9079 (tttt) cc_final: 0.8583 (ttpp) REVERT: P 301 ASP cc_start: 0.8028 (m-30) cc_final: 0.7686 (m-30) REVERT: Q 210 SER cc_start: 0.9051 (OUTLIER) cc_final: 0.8842 (p) REVERT: R 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7630 (m-30) REVERT: R 411 LYS cc_start: 0.9100 (ttpp) cc_final: 0.8770 (ttpp) REVERT: S 244 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9201 (pt) REVERT: T 166 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8931 (pp) REVERT: T 411 LYS cc_start: 0.8953 (tttt) cc_final: 0.8491 (ttpp) REVERT: U 301 ASP cc_start: 0.8037 (m-30) cc_final: 0.7689 (m-30) REVERT: V 210 SER cc_start: 0.9051 (OUTLIER) cc_final: 0.8840 (p) REVERT: W 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7632 (m-30) REVERT: W 411 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8775 (ttpp) REVERT: X 244 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9203 (pt) REVERT: Y 166 LEU cc_start: 0.9218 (OUTLIER) cc_final: 0.8951 (pp) REVERT: Y 411 LYS cc_start: 0.8950 (tttt) cc_final: 0.8486 (ttpp) REVERT: Z 301 ASP cc_start: 0.8033 (m-30) cc_final: 0.7688 (m-30) REVERT: 0 210 SER cc_start: 0.9051 (OUTLIER) cc_final: 0.8842 (p) REVERT: 1 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7629 (m-30) REVERT: 1 411 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8774 (ttpp) REVERT: 2 244 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9202 (pt) REVERT: 3 411 LYS cc_start: 0.8952 (tttt) cc_final: 0.8479 (ttpp) REVERT: 4 301 ASP cc_start: 0.8026 (m-30) cc_final: 0.7682 (m-30) REVERT: 5 210 SER cc_start: 0.9051 (OUTLIER) cc_final: 0.8841 (p) REVERT: 6 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7630 (m-30) REVERT: 6 411 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8775 (ttpp) REVERT: 7 244 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9203 (pt) REVERT: 8 166 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8932 (pp) REVERT: 8 411 LYS cc_start: 0.8949 (tttt) cc_final: 0.8488 (ttpp) REVERT: 9 301 ASP cc_start: 0.8029 (m-30) cc_final: 0.7687 (m-30) REVERT: a 210 SER cc_start: 0.9052 (OUTLIER) cc_final: 0.8844 (p) REVERT: b 301 ASP cc_start: 0.8012 (m-30) cc_final: 0.7628 (m-30) REVERT: b 411 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8774 (ttpp) REVERT: c 244 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9200 (pt) REVERT: d 166 LEU cc_start: 0.9227 (OUTLIER) cc_final: 0.8933 (pp) REVERT: d 411 LYS cc_start: 0.9079 (tttt) cc_final: 0.8583 (ttpp) REVERT: e 301 ASP cc_start: 0.8029 (m-30) cc_final: 0.7685 (m-30) REVERT: f 210 SER cc_start: 0.9053 (OUTLIER) cc_final: 0.8841 (p) REVERT: g 301 ASP cc_start: 0.8016 (m-30) cc_final: 0.7632 (m-30) REVERT: g 411 LYS cc_start: 0.9098 (ttpp) cc_final: 0.8775 (ttpp) REVERT: h 244 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9204 (pt) REVERT: i 411 LYS cc_start: 0.9081 (tttt) cc_final: 0.8583 (ttpp) REVERT: j 301 ASP cc_start: 0.8031 (m-30) cc_final: 0.7689 (m-30) REVERT: k 210 SER cc_start: 0.9051 (OUTLIER) cc_final: 0.8842 (p) REVERT: l 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7628 (m-30) REVERT: l 411 LYS cc_start: 0.9101 (ttpp) cc_final: 0.8770 (ttpp) REVERT: m 244 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9203 (pt) REVERT: n 411 LYS cc_start: 0.9079 (tttt) cc_final: 0.8582 (ttpp) REVERT: o 301 ASP cc_start: 0.8035 (m-30) cc_final: 0.7690 (m-30) REVERT: p 210 SER cc_start: 0.9050 (OUTLIER) cc_final: 0.8841 (p) REVERT: q 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7627 (m-30) REVERT: q 411 LYS cc_start: 0.9100 (ttpp) cc_final: 0.8776 (ttpp) REVERT: r 244 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9205 (pt) REVERT: s 166 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8935 (pp) REVERT: s 411 LYS cc_start: 0.8954 (tttt) cc_final: 0.8492 (ttpp) REVERT: t 301 ASP cc_start: 0.8029 (m-30) cc_final: 0.7686 (m-30) REVERT: u 210 SER cc_start: 0.9052 (OUTLIER) cc_final: 0.8844 (p) REVERT: v 301 ASP cc_start: 0.8009 (m-30) cc_final: 0.7626 (m-30) REVERT: v 411 LYS cc_start: 0.9098 (ttpp) cc_final: 0.8772 (ttpp) REVERT: w 244 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9203 (pt) REVERT: x 411 LYS cc_start: 0.8953 (tttt) cc_final: 0.8489 (ttpp) outliers start: 1264 outliers final: 924 residues processed: 2012 average time/residue: 1.1427 time to fit residues: 4159.9051 Evaluate side-chains 1781 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 953 poor density : 828 time to evaluate : 12.785 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 168 ASP Chi-restraints excluded: chain A residue 210 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 255 ASN Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 166 LEU Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain B residue 189 ARG Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 210 SER Chi-restraints excluded: chain B residue 226 SER Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 255 ASN Chi-restraints excluded: chain B residue 280 ILE Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 438 VAL Chi-restraints excluded: chain C residue 144 THR Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 168 ASP Chi-restraints excluded: chain C residue 210 SER Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 364 ILE Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 402 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 144 THR Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 210 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 244 LEU Chi-restraints excluded: chain D residue 255 ASN Chi-restraints excluded: chain D residue 280 ILE Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 380 LEU Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 438 VAL Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 245 VAL Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 280 ILE Chi-restraints excluded: chain E residue 336 ASP Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 364 ILE Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 402 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 144 THR Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 189 ARG Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain F residue 226 SER Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 255 ASN Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 ILE Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 379 LEU Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 402 VAL Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 168 ASP Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 189 ARG Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 210 SER Chi-restraints excluded: chain G residue 226 SER Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 255 ASN Chi-restraints excluded: chain G residue 280 ILE Chi-restraints excluded: chain G residue 289 THR Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain G residue 364 ILE Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 438 VAL Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 168 ASP Chi-restraints excluded: chain H residue 210 SER Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 364 ILE Chi-restraints excluded: chain H residue 385 THR Chi-restraints excluded: chain H residue 402 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 168 ASP Chi-restraints excluded: chain I residue 210 SER Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 226 SER Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 255 ASN Chi-restraints excluded: chain I residue 280 ILE Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 364 ILE Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 380 LEU Chi-restraints excluded: chain I residue 385 THR Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain I residue 438 VAL Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 144 THR Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 244 LEU Chi-restraints excluded: chain J residue 245 VAL Chi-restraints excluded: chain J residue 266 VAL Chi-restraints excluded: chain J residue 280 ILE Chi-restraints excluded: chain J residue 336 ASP Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 398 SER Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 144 THR Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 226 SER Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 255 ASN Chi-restraints excluded: chain K residue 280 ILE Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 ILE Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 380 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 402 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain L residue 189 ARG Chi-restraints excluded: chain L residue 198 VAL Chi-restraints excluded: chain L residue 210 SER Chi-restraints excluded: chain L residue 226 SER Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 255 ASN Chi-restraints excluded: chain L residue 280 ILE Chi-restraints excluded: chain L residue 289 THR Chi-restraints excluded: chain L residue 336 ASP Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 364 ILE Chi-restraints excluded: chain L residue 402 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain M residue 144 THR Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 168 ASP Chi-restraints excluded: chain M residue 210 SER Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 364 ILE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain N residue 168 ASP Chi-restraints excluded: chain N residue 210 SER Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 226 SER Chi-restraints excluded: chain N residue 244 LEU Chi-restraints excluded: chain N residue 255 ASN Chi-restraints excluded: chain N residue 280 ILE Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 364 ILE Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 380 LEU Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 144 THR Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 244 LEU Chi-restraints excluded: chain O residue 245 VAL Chi-restraints excluded: chain O residue 266 VAL Chi-restraints excluded: chain O residue 280 ILE Chi-restraints excluded: chain O residue 336 ASP Chi-restraints excluded: chain O residue 342 THR Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 385 THR Chi-restraints excluded: chain O residue 398 SER Chi-restraints excluded: chain O residue 402 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 144 THR Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 210 SER Chi-restraints excluded: chain P residue 226 SER Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 255 ASN Chi-restraints excluded: chain P residue 280 ILE Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 364 ILE Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 379 LEU Chi-restraints excluded: chain P residue 380 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 402 VAL Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 166 LEU Chi-restraints excluded: chain Q residue 168 ASP Chi-restraints excluded: chain Q residue 177 THR Chi-restraints excluded: chain Q residue 189 ARG Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 210 SER Chi-restraints excluded: chain Q residue 226 SER Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 255 ASN Chi-restraints excluded: chain Q residue 280 ILE Chi-restraints excluded: chain Q residue 289 THR Chi-restraints excluded: chain Q residue 336 ASP Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain Q residue 364 ILE Chi-restraints excluded: chain Q residue 402 VAL Chi-restraints excluded: chain Q residue 438 VAL Chi-restraints excluded: chain R residue 144 THR Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 210 SER Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 364 ILE Chi-restraints excluded: chain R residue 385 THR Chi-restraints excluded: chain R residue 402 VAL Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 144 THR Chi-restraints excluded: chain S residue 168 ASP Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 226 SER Chi-restraints excluded: chain S residue 244 LEU Chi-restraints excluded: chain S residue 255 ASN Chi-restraints excluded: chain S residue 280 ILE Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 364 ILE Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 380 LEU Chi-restraints excluded: chain S residue 385 THR Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 438 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 244 LEU Chi-restraints excluded: chain T residue 245 VAL Chi-restraints excluded: chain T residue 266 VAL Chi-restraints excluded: chain T residue 280 ILE Chi-restraints excluded: chain T residue 336 ASP Chi-restraints excluded: chain T residue 342 THR Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 364 ILE Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 385 THR Chi-restraints excluded: chain T residue 398 SER Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 144 THR Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 210 SER Chi-restraints excluded: chain U residue 226 SER Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 255 ASN Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 364 ILE Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 380 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 166 LEU Chi-restraints excluded: chain V residue 168 ASP Chi-restraints excluded: chain V residue 177 THR Chi-restraints excluded: chain V residue 189 ARG Chi-restraints excluded: chain V residue 198 VAL Chi-restraints excluded: chain V residue 210 SER Chi-restraints excluded: chain V residue 226 SER Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 255 ASN Chi-restraints excluded: chain V residue 280 ILE Chi-restraints excluded: chain V residue 289 THR Chi-restraints excluded: chain V residue 336 ASP Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 402 VAL Chi-restraints excluded: chain V residue 438 VAL Chi-restraints excluded: chain W residue 144 THR Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 168 ASP Chi-restraints excluded: chain W residue 210 SER Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 385 THR Chi-restraints excluded: chain W residue 402 VAL Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 144 THR Chi-restraints excluded: chain X residue 168 ASP Chi-restraints excluded: chain X residue 210 SER Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 226 SER Chi-restraints excluded: chain X residue 244 LEU Chi-restraints excluded: chain X residue 255 ASN Chi-restraints excluded: chain X residue 280 ILE Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 380 LEU Chi-restraints excluded: chain X residue 385 THR Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain X residue 438 VAL Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 144 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 244 LEU Chi-restraints excluded: chain Y residue 245 VAL Chi-restraints excluded: chain Y residue 266 VAL Chi-restraints excluded: chain Y residue 280 ILE Chi-restraints excluded: chain Y residue 336 ASP Chi-restraints excluded: chain Y residue 342 THR Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 364 ILE Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 385 THR Chi-restraints excluded: chain Y residue 398 SER Chi-restraints excluded: chain Y residue 402 VAL Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 144 THR Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 168 ASP Chi-restraints excluded: chain Z residue 189 ARG Chi-restraints excluded: chain Z residue 210 SER Chi-restraints excluded: chain Z residue 226 SER Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 255 ASN Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 ILE Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 379 LEU Chi-restraints excluded: chain Z residue 380 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 402 VAL Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 166 LEU Chi-restraints excluded: chain 0 residue 168 ASP Chi-restraints excluded: chain 0 residue 177 THR Chi-restraints excluded: chain 0 residue 189 ARG Chi-restraints excluded: chain 0 residue 198 VAL Chi-restraints excluded: chain 0 residue 210 SER Chi-restraints excluded: chain 0 residue 226 SER Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 255 ASN Chi-restraints excluded: chain 0 residue 280 ILE Chi-restraints excluded: chain 0 residue 289 THR Chi-restraints excluded: chain 0 residue 336 ASP Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 0 residue 364 ILE Chi-restraints excluded: chain 0 residue 402 VAL Chi-restraints excluded: chain 0 residue 438 VAL Chi-restraints excluded: chain 1 residue 144 THR Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 168 ASP Chi-restraints excluded: chain 1 residue 210 SER Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 364 ILE Chi-restraints excluded: chain 1 residue 385 THR Chi-restraints excluded: chain 1 residue 402 VAL Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 144 THR Chi-restraints excluded: chain 2 residue 168 ASP Chi-restraints excluded: chain 2 residue 210 SER Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 226 SER Chi-restraints excluded: chain 2 residue 244 LEU Chi-restraints excluded: chain 2 residue 255 ASN Chi-restraints excluded: chain 2 residue 280 ILE Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 364 ILE Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 380 LEU Chi-restraints excluded: chain 2 residue 385 THR Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 2 residue 438 VAL Chi-restraints excluded: chain 3 residue 141 SER Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 244 LEU Chi-restraints excluded: chain 3 residue 245 VAL Chi-restraints excluded: chain 3 residue 266 VAL Chi-restraints excluded: chain 3 residue 280 ILE Chi-restraints excluded: chain 3 residue 336 ASP Chi-restraints excluded: chain 3 residue 342 THR Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 358 THR Chi-restraints excluded: chain 3 residue 364 ILE Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 385 THR Chi-restraints excluded: chain 3 residue 398 SER Chi-restraints excluded: chain 3 residue 402 VAL Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 144 THR Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 210 SER Chi-restraints excluded: chain 4 residue 226 SER Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 364 ILE Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 380 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 168 ASP Chi-restraints excluded: chain 5 residue 177 THR Chi-restraints excluded: chain 5 residue 189 ARG Chi-restraints excluded: chain 5 residue 198 VAL Chi-restraints excluded: chain 5 residue 210 SER Chi-restraints excluded: chain 5 residue 226 SER Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 255 ASN Chi-restraints excluded: chain 5 residue 280 ILE Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 336 ASP Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 5 residue 364 ILE Chi-restraints excluded: chain 5 residue 402 VAL Chi-restraints excluded: chain 5 residue 438 VAL Chi-restraints excluded: chain 6 residue 144 THR Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 168 ASP Chi-restraints excluded: chain 6 residue 210 SER Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 385 THR Chi-restraints excluded: chain 6 residue 402 VAL Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 144 THR Chi-restraints excluded: chain 7 residue 168 ASP Chi-restraints excluded: chain 7 residue 210 SER Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 226 SER Chi-restraints excluded: chain 7 residue 244 LEU Chi-restraints excluded: chain 7 residue 255 ASN Chi-restraints excluded: chain 7 residue 280 ILE Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 364 ILE Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 380 LEU Chi-restraints excluded: chain 7 residue 385 THR Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 7 residue 438 VAL Chi-restraints excluded: chain 8 residue 141 SER Chi-restraints excluded: chain 8 residue 144 THR Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 244 LEU Chi-restraints excluded: chain 8 residue 245 VAL Chi-restraints excluded: chain 8 residue 266 VAL Chi-restraints excluded: chain 8 residue 280 ILE Chi-restraints excluded: chain 8 residue 336 ASP Chi-restraints excluded: chain 8 residue 342 THR Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 358 THR Chi-restraints excluded: chain 8 residue 364 ILE Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 385 THR Chi-restraints excluded: chain 8 residue 398 SER Chi-restraints excluded: chain 8 residue 402 VAL Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 144 THR Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 210 SER Chi-restraints excluded: chain 9 residue 226 SER Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 255 ASN Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 364 ILE Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 379 LEU Chi-restraints excluded: chain 9 residue 380 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 402 VAL Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 166 LEU Chi-restraints excluded: chain a residue 168 ASP Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 189 ARG Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 210 SER Chi-restraints excluded: chain a residue 226 SER Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 255 ASN Chi-restraints excluded: chain a residue 280 ILE Chi-restraints excluded: chain a residue 289 THR Chi-restraints excluded: chain a residue 336 ASP Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain a residue 364 ILE Chi-restraints excluded: chain a residue 402 VAL Chi-restraints excluded: chain a residue 438 VAL Chi-restraints excluded: chain b residue 144 THR Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 168 ASP Chi-restraints excluded: chain b residue 210 SER Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 364 ILE Chi-restraints excluded: chain b residue 385 THR Chi-restraints excluded: chain b residue 402 VAL Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 144 THR Chi-restraints excluded: chain c residue 168 ASP Chi-restraints excluded: chain c residue 210 SER Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 226 SER Chi-restraints excluded: chain c residue 244 LEU Chi-restraints excluded: chain c residue 255 ASN Chi-restraints excluded: chain c residue 280 ILE Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 364 ILE Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 380 LEU Chi-restraints excluded: chain c residue 385 THR Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain c residue 438 VAL Chi-restraints excluded: chain d residue 141 SER Chi-restraints excluded: chain d residue 144 THR Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 244 LEU Chi-restraints excluded: chain d residue 245 VAL Chi-restraints excluded: chain d residue 266 VAL Chi-restraints excluded: chain d residue 280 ILE Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 342 THR Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 358 THR Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 385 THR Chi-restraints excluded: chain d residue 398 SER Chi-restraints excluded: chain d residue 402 VAL Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 144 THR Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 168 ASP Chi-restraints excluded: chain e residue 210 SER Chi-restraints excluded: chain e residue 226 SER Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 255 ASN Chi-restraints excluded: chain e residue 280 ILE Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 364 ILE Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 379 LEU Chi-restraints excluded: chain e residue 380 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 402 VAL Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain f residue 168 ASP Chi-restraints excluded: chain f residue 177 THR Chi-restraints excluded: chain f residue 189 ARG Chi-restraints excluded: chain f residue 198 VAL Chi-restraints excluded: chain f residue 210 SER Chi-restraints excluded: chain f residue 226 SER Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 255 ASN Chi-restraints excluded: chain f residue 280 ILE Chi-restraints excluded: chain f residue 289 THR Chi-restraints excluded: chain f residue 336 ASP Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 402 VAL Chi-restraints excluded: chain f residue 438 VAL Chi-restraints excluded: chain g residue 144 THR Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 168 ASP Chi-restraints excluded: chain g residue 210 SER Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 364 ILE Chi-restraints excluded: chain g residue 385 THR Chi-restraints excluded: chain g residue 402 VAL Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 144 THR Chi-restraints excluded: chain h residue 168 ASP Chi-restraints excluded: chain h residue 210 SER Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 226 SER Chi-restraints excluded: chain h residue 244 LEU Chi-restraints excluded: chain h residue 255 ASN Chi-restraints excluded: chain h residue 280 ILE Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 380 LEU Chi-restraints excluded: chain h residue 385 THR Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain h residue 438 VAL Chi-restraints excluded: chain i residue 141 SER Chi-restraints excluded: chain i residue 144 THR Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 244 LEU Chi-restraints excluded: chain i residue 245 VAL Chi-restraints excluded: chain i residue 266 VAL Chi-restraints excluded: chain i residue 280 ILE Chi-restraints excluded: chain i residue 336 ASP Chi-restraints excluded: chain i residue 342 THR Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 358 THR Chi-restraints excluded: chain i residue 364 ILE Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 385 THR Chi-restraints excluded: chain i residue 398 SER Chi-restraints excluded: chain i residue 402 VAL Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 144 THR Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 210 SER Chi-restraints excluded: chain j residue 226 SER Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 255 ASN Chi-restraints excluded: chain j residue 280 ILE Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 364 ILE Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 379 LEU Chi-restraints excluded: chain j residue 380 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 402 VAL Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 166 LEU Chi-restraints excluded: chain k residue 168 ASP Chi-restraints excluded: chain k residue 177 THR Chi-restraints excluded: chain k residue 189 ARG Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 210 SER Chi-restraints excluded: chain k residue 226 SER Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 255 ASN Chi-restraints excluded: chain k residue 280 ILE Chi-restraints excluded: chain k residue 289 THR Chi-restraints excluded: chain k residue 336 ASP Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain k residue 364 ILE Chi-restraints excluded: chain k residue 402 VAL Chi-restraints excluded: chain k residue 438 VAL Chi-restraints excluded: chain l residue 144 THR Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 168 ASP Chi-restraints excluded: chain l residue 210 SER Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 364 ILE Chi-restraints excluded: chain l residue 385 THR Chi-restraints excluded: chain l residue 402 VAL Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 144 THR Chi-restraints excluded: chain m residue 168 ASP Chi-restraints excluded: chain m residue 210 SER Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 226 SER Chi-restraints excluded: chain m residue 244 LEU Chi-restraints excluded: chain m residue 255 ASN Chi-restraints excluded: chain m residue 280 ILE Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 364 ILE Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 380 LEU Chi-restraints excluded: chain m residue 385 THR Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain m residue 438 VAL Chi-restraints excluded: chain n residue 141 SER Chi-restraints excluded: chain n residue 144 THR Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 244 LEU Chi-restraints excluded: chain n residue 245 VAL Chi-restraints excluded: chain n residue 266 VAL Chi-restraints excluded: chain n residue 280 ILE Chi-restraints excluded: chain n residue 336 ASP Chi-restraints excluded: chain n residue 342 THR Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 358 THR Chi-restraints excluded: chain n residue 364 ILE Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 385 THR Chi-restraints excluded: chain n residue 398 SER Chi-restraints excluded: chain n residue 402 VAL Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 144 THR Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 168 ASP Chi-restraints excluded: chain o residue 210 SER Chi-restraints excluded: chain o residue 226 SER Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 255 ASN Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 364 ILE Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 379 LEU Chi-restraints excluded: chain o residue 380 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 402 VAL Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain p residue 189 ARG Chi-restraints excluded: chain p residue 198 VAL Chi-restraints excluded: chain p residue 210 SER Chi-restraints excluded: chain p residue 226 SER Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 255 ASN Chi-restraints excluded: chain p residue 280 ILE Chi-restraints excluded: chain p residue 289 THR Chi-restraints excluded: chain p residue 336 ASP Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain p residue 364 ILE Chi-restraints excluded: chain p residue 402 VAL Chi-restraints excluded: chain p residue 438 VAL Chi-restraints excluded: chain q residue 144 THR Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 168 ASP Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 364 ILE Chi-restraints excluded: chain q residue 385 THR Chi-restraints excluded: chain q residue 402 VAL Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 144 THR Chi-restraints excluded: chain r residue 168 ASP Chi-restraints excluded: chain r residue 210 SER Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 244 LEU Chi-restraints excluded: chain r residue 255 ASN Chi-restraints excluded: chain r residue 280 ILE Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 364 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 380 LEU Chi-restraints excluded: chain r residue 385 THR Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain r residue 438 VAL Chi-restraints excluded: chain s residue 141 SER Chi-restraints excluded: chain s residue 144 THR Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 244 LEU Chi-restraints excluded: chain s residue 245 VAL Chi-restraints excluded: chain s residue 266 VAL Chi-restraints excluded: chain s residue 280 ILE Chi-restraints excluded: chain s residue 336 ASP Chi-restraints excluded: chain s residue 342 THR Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 358 THR Chi-restraints excluded: chain s residue 364 ILE Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 385 THR Chi-restraints excluded: chain s residue 398 SER Chi-restraints excluded: chain s residue 402 VAL Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 144 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 210 SER Chi-restraints excluded: chain t residue 226 SER Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 255 ASN Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 364 ILE Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 379 LEU Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 402 VAL Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 168 ASP Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain u residue 189 ARG Chi-restraints excluded: chain u residue 198 VAL Chi-restraints excluded: chain u residue 210 SER Chi-restraints excluded: chain u residue 226 SER Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 255 ASN Chi-restraints excluded: chain u residue 280 ILE Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain u residue 336 ASP Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain u residue 364 ILE Chi-restraints excluded: chain u residue 402 VAL Chi-restraints excluded: chain u residue 438 VAL Chi-restraints excluded: chain v residue 144 THR Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 168 ASP Chi-restraints excluded: chain v residue 210 SER Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 364 ILE Chi-restraints excluded: chain v residue 385 THR Chi-restraints excluded: chain v residue 402 VAL Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 144 THR Chi-restraints excluded: chain w residue 168 ASP Chi-restraints excluded: chain w residue 210 SER Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 226 SER Chi-restraints excluded: chain w residue 244 LEU Chi-restraints excluded: chain w residue 255 ASN Chi-restraints excluded: chain w residue 280 ILE Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 385 THR Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain x residue 141 SER Chi-restraints excluded: chain x residue 144 THR Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 244 LEU Chi-restraints excluded: chain x residue 245 VAL Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 ILE Chi-restraints excluded: chain x residue 336 ASP Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 358 THR Chi-restraints excluded: chain x residue 364 ILE Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 385 THR Chi-restraints excluded: chain x residue 398 SER Chi-restraints excluded: chain x residue 402 VAL Chi-restraints excluded: chain x residue 438 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1791 optimal weight: 9.9990 chunk 209 optimal weight: 1.9990 chunk 1058 optimal weight: 9.9990 chunk 1356 optimal weight: 8.9990 chunk 1051 optimal weight: 9.9990 chunk 1563 optimal weight: 3.9990 chunk 1037 optimal weight: 0.0870 chunk 1850 optimal weight: 7.9990 chunk 1158 optimal weight: 8.9990 chunk 1128 optimal weight: 0.9990 chunk 854 optimal weight: 9.9990 overall best weight: 3.0166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 315 ASN C 167 GLN C 441 GLN H 167 GLN H 441 GLN M 167 GLN M 441 GLN P 315 ASN R 167 GLN R 441 GLN T 315 ASN W 167 GLN W 441 GLN Z 315 ASN 1 167 GLN 1 441 GLN 6 167 GLN 6 441 GLN 9 315 ASN b 167 GLN b 441 GLN ** e 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 167 GLN g 441 GLN h 310 ASN ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 167 GLN l 441 GLN n 315 ASN ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 167 GLN q 441 GLN r 310 ASN ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 310 ASN v 167 GLN v 441 GLN x 315 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8772 moved from start: 0.2531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 150960 Z= 0.268 Angle : 0.545 7.884 206100 Z= 0.281 Chirality : 0.043 0.140 24360 Planarity : 0.004 0.040 26880 Dihedral : 4.576 17.343 21540 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 7.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.28 % Favored : 93.72 % Rotamer: Outliers : 6.43 % Allowed : 23.00 % Favored : 70.57 % 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: -2.48 (0.06), residues: 19320 helix: -3.19 (0.10), residues: 1680 sheet: -0.70 (0.08), residues: 4860 loop : -1.91 (0.05), residues: 12780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP c 212 HIS 0.003 0.001 HIS l 329 PHE 0.010 0.001 PHE n 302 TYR 0.017 0.001 TYR 6 288 ARG 0.012 0.000 ARG U 189 *********************** 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 1919 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1046 poor density : 873 time to evaluate : 12.725 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: A 301 ASP cc_start: 0.8021 (m-30) cc_final: 0.7710 (m-30) REVERT: C 301 ASP cc_start: 0.8010 (m-30) cc_final: 0.7608 (m-30) REVERT: C 411 LYS cc_start: 0.9101 (ttpp) cc_final: 0.8785 (ttpp) REVERT: D 244 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9194 (pt) REVERT: E 411 LYS cc_start: 0.8881 (tttt) cc_final: 0.8448 (ttpp) REVERT: F 301 ASP cc_start: 0.8022 (m-30) cc_final: 0.7718 (m-30) REVERT: H 301 ASP cc_start: 0.8004 (m-30) cc_final: 0.7604 (m-30) REVERT: H 411 LYS cc_start: 0.9094 (ttpp) cc_final: 0.8783 (ttpp) REVERT: I 244 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9193 (pt) REVERT: J 411 LYS cc_start: 0.8919 (tttt) cc_final: 0.8460 (ttpp) REVERT: K 301 ASP cc_start: 0.8016 (m-30) cc_final: 0.7708 (m-30) REVERT: M 301 ASP cc_start: 0.8000 (m-30) cc_final: 0.7604 (m-30) REVERT: M 411 LYS cc_start: 0.9094 (ttpp) cc_final: 0.8783 (ttpp) REVERT: N 244 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9195 (pt) REVERT: O 411 LYS cc_start: 0.9055 (tttt) cc_final: 0.8593 (ttpp) REVERT: P 301 ASP cc_start: 0.8019 (m-30) cc_final: 0.7711 (m-30) REVERT: R 301 ASP cc_start: 0.8003 (m-30) cc_final: 0.7603 (m-30) REVERT: R 411 LYS cc_start: 0.9098 (ttpp) cc_final: 0.8786 (ttpp) REVERT: S 244 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9198 (pt) REVERT: T 166 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8844 (pp) REVERT: T 411 LYS cc_start: 0.8885 (tttt) cc_final: 0.8451 (ttpp) REVERT: U 301 ASP cc_start: 0.8041 (m-30) cc_final: 0.7735 (m-30) REVERT: W 301 ASP cc_start: 0.8004 (m-30) cc_final: 0.7604 (m-30) REVERT: W 411 LYS cc_start: 0.9095 (ttpp) cc_final: 0.8784 (ttpp) REVERT: X 244 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9194 (pt) REVERT: Y 166 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8851 (pp) REVERT: Y 411 LYS cc_start: 0.8883 (tttt) cc_final: 0.8450 (ttpp) REVERT: Z 301 ASP cc_start: 0.8022 (m-30) cc_final: 0.7711 (m-30) REVERT: 1 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7606 (m-30) REVERT: 1 411 LYS cc_start: 0.9096 (ttpp) cc_final: 0.8784 (ttpp) REVERT: 2 244 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9192 (pt) REVERT: 3 411 LYS cc_start: 0.8918 (tttt) cc_final: 0.8459 (ttpp) REVERT: 4 301 ASP cc_start: 0.8017 (m-30) cc_final: 0.7711 (m-30) REVERT: 6 301 ASP cc_start: 0.8000 (m-30) cc_final: 0.7604 (m-30) REVERT: 6 411 LYS cc_start: 0.9098 (ttpp) cc_final: 0.8787 (ttpp) REVERT: 7 244 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9196 (pt) REVERT: 8 166 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8846 (pp) REVERT: 8 411 LYS cc_start: 0.8882 (tttt) cc_final: 0.8451 (ttpp) REVERT: 9 301 ASP cc_start: 0.8018 (m-30) cc_final: 0.7709 (m-30) REVERT: b 301 ASP cc_start: 0.8002 (m-30) cc_final: 0.7603 (m-30) REVERT: b 411 LYS cc_start: 0.9094 (ttpp) cc_final: 0.8783 (ttpp) REVERT: c 244 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9196 (pt) REVERT: d 166 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8846 (pp) REVERT: d 411 LYS cc_start: 0.9056 (tttt) cc_final: 0.8594 (ttpp) REVERT: e 301 ASP cc_start: 0.8019 (m-30) cc_final: 0.7706 (m-30) REVERT: g 301 ASP cc_start: 0.8007 (m-30) cc_final: 0.7607 (m-30) REVERT: g 411 LYS cc_start: 0.9097 (ttpp) cc_final: 0.8787 (ttpp) REVERT: h 244 LEU cc_start: 0.9407 (OUTLIER) cc_final: 0.9195 (pt) REVERT: i 411 LYS cc_start: 0.9056 (tttt) cc_final: 0.8582 (ttpp) REVERT: j 301 ASP cc_start: 0.8042 (m-30) cc_final: 0.7733 (m-30) REVERT: l 301 ASP cc_start: 0.8005 (m-30) cc_final: 0.7605 (m-30) REVERT: l 411 LYS cc_start: 0.9100 (ttpp) cc_final: 0.8783 (ttpp) REVERT: m 244 LEU cc_start: 0.9406 (OUTLIER) cc_final: 0.9195 (pt) REVERT: n 411 LYS cc_start: 0.9055 (tttt) cc_final: 0.8580 (ttpp) REVERT: o 301 ASP cc_start: 0.8017 (m-30) cc_final: 0.7706 (m-30) REVERT: q 301 ASP cc_start: 0.8001 (m-30) cc_final: 0.7601 (m-30) REVERT: q 411 LYS cc_start: 0.9095 (ttpp) cc_final: 0.8785 (ttpp) REVERT: r 244 LEU cc_start: 0.9406 (OUTLIER) cc_final: 0.9195 (pt) REVERT: s 166 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8848 (pp) REVERT: s 411 LYS cc_start: 0.8890 (tttt) cc_final: 0.8455 (ttpp) REVERT: t 301 ASP cc_start: 0.8015 (m-30) cc_final: 0.7709 (m-30) REVERT: v 301 ASP cc_start: 0.8002 (m-30) cc_final: 0.7605 (m-30) REVERT: v 411 LYS cc_start: 0.9095 (ttpp) cc_final: 0.8783 (ttpp) REVERT: w 244 LEU cc_start: 0.9406 (OUTLIER) cc_final: 0.9193 (pt) REVERT: x 411 LYS cc_start: 0.8882 (tttt) cc_final: 0.8447 (ttpp) outliers start: 1046 outliers final: 820 residues processed: 1833 average time/residue: 1.1799 time to fit residues: 3930.3297 Evaluate side-chains 1666 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 837 poor density : 829 time to evaluate : 12.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 168 ASP Chi-restraints excluded: chain A residue 210 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 280 ILE Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 166 LEU Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 226 SER Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 280 ILE Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 438 VAL Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 210 SER Chi-restraints excluded: chain C residue 226 SER Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 364 ILE Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 402 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 140 THR Chi-restraints excluded: chain D residue 144 THR Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 210 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 244 LEU Chi-restraints excluded: chain D residue 280 ILE Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 438 VAL Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 280 ILE Chi-restraints excluded: chain E residue 336 ASP Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 364 ILE Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 402 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 189 ARG Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain F residue 226 SER Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 ILE Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 402 VAL Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 168 ASP Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 189 ARG Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 226 SER Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 280 ILE Chi-restraints excluded: chain G residue 289 THR Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain G residue 364 ILE Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 438 VAL Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 210 SER Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 364 ILE Chi-restraints excluded: chain H residue 385 THR Chi-restraints excluded: chain H residue 402 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 168 ASP Chi-restraints excluded: chain I residue 210 SER Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 226 SER Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 280 ILE Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 364 ILE Chi-restraints excluded: chain I residue 385 THR Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain I residue 438 VAL Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 144 THR Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 244 LEU Chi-restraints excluded: chain J residue 266 VAL Chi-restraints excluded: chain J residue 280 ILE Chi-restraints excluded: chain J residue 336 ASP Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 398 SER Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 226 SER Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 280 ILE Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 ILE Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 402 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain L residue 198 VAL Chi-restraints excluded: chain L residue 226 SER Chi-restraints excluded: chain L residue 244 LEU Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 280 ILE Chi-restraints excluded: chain L residue 289 THR Chi-restraints excluded: chain L residue 336 ASP Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 364 ILE Chi-restraints excluded: chain L residue 398 SER Chi-restraints excluded: chain L residue 402 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 210 SER Chi-restraints excluded: chain M residue 226 SER Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 364 ILE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 140 THR Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain N residue 168 ASP Chi-restraints excluded: chain N residue 210 SER Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 226 SER Chi-restraints excluded: chain N residue 244 LEU Chi-restraints excluded: chain N residue 280 ILE Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 364 ILE Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 144 THR Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 244 LEU Chi-restraints excluded: chain O residue 266 VAL Chi-restraints excluded: chain O residue 280 ILE Chi-restraints excluded: chain O residue 336 ASP Chi-restraints excluded: chain O residue 342 THR Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 364 ILE Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 398 SER Chi-restraints excluded: chain O residue 402 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 210 SER Chi-restraints excluded: chain P residue 226 SER Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 280 ILE Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 364 ILE Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 402 VAL Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 166 LEU Chi-restraints excluded: chain Q residue 168 ASP Chi-restraints excluded: chain Q residue 177 THR Chi-restraints excluded: chain Q residue 189 ARG Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 226 SER Chi-restraints excluded: chain Q residue 244 LEU Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 280 ILE Chi-restraints excluded: chain Q residue 289 THR Chi-restraints excluded: chain Q residue 336 ASP Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain Q residue 364 ILE Chi-restraints excluded: chain Q residue 398 SER Chi-restraints excluded: chain Q residue 402 VAL Chi-restraints excluded: chain Q residue 438 VAL Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 210 SER Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 364 ILE Chi-restraints excluded: chain R residue 385 THR Chi-restraints excluded: chain R residue 402 VAL Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 144 THR Chi-restraints excluded: chain S residue 168 ASP Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 226 SER Chi-restraints excluded: chain S residue 244 LEU Chi-restraints excluded: chain S residue 280 ILE Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 364 ILE Chi-restraints excluded: chain S residue 385 THR Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 438 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 244 LEU Chi-restraints excluded: chain T residue 266 VAL Chi-restraints excluded: chain T residue 280 ILE Chi-restraints excluded: chain T residue 336 ASP Chi-restraints excluded: chain T residue 342 THR Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 364 ILE Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 398 SER Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 210 SER Chi-restraints excluded: chain U residue 226 SER Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 364 ILE Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 166 LEU Chi-restraints excluded: chain V residue 168 ASP Chi-restraints excluded: chain V residue 177 THR Chi-restraints excluded: chain V residue 198 VAL Chi-restraints excluded: chain V residue 226 SER Chi-restraints excluded: chain V residue 244 LEU Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 280 ILE Chi-restraints excluded: chain V residue 289 THR Chi-restraints excluded: chain V residue 336 ASP Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 398 SER Chi-restraints excluded: chain V residue 402 VAL Chi-restraints excluded: chain V residue 438 VAL Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 210 SER Chi-restraints excluded: chain W residue 226 SER Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 385 THR Chi-restraints excluded: chain W residue 402 VAL Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 140 THR Chi-restraints excluded: chain X residue 144 THR Chi-restraints excluded: chain X residue 168 ASP Chi-restraints excluded: chain X residue 210 SER Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 226 SER Chi-restraints excluded: chain X residue 244 LEU Chi-restraints excluded: chain X residue 280 ILE Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 385 THR Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain X residue 438 VAL Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 144 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 244 LEU Chi-restraints excluded: chain Y residue 266 VAL Chi-restraints excluded: chain Y residue 280 ILE Chi-restraints excluded: chain Y residue 336 ASP Chi-restraints excluded: chain Y residue 342 THR Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 364 ILE Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 398 SER Chi-restraints excluded: chain Y residue 402 VAL Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 168 ASP Chi-restraints excluded: chain Z residue 189 ARG Chi-restraints excluded: chain Z residue 210 SER Chi-restraints excluded: chain Z residue 226 SER Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 ILE Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 402 VAL Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 166 LEU Chi-restraints excluded: chain 0 residue 168 ASP Chi-restraints excluded: chain 0 residue 177 THR Chi-restraints excluded: chain 0 residue 198 VAL Chi-restraints excluded: chain 0 residue 226 SER Chi-restraints excluded: chain 0 residue 244 LEU Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 280 ILE Chi-restraints excluded: chain 0 residue 289 THR Chi-restraints excluded: chain 0 residue 336 ASP Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 0 residue 364 ILE Chi-restraints excluded: chain 0 residue 398 SER Chi-restraints excluded: chain 0 residue 402 VAL Chi-restraints excluded: chain 0 residue 438 VAL Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 210 SER Chi-restraints excluded: chain 1 residue 226 SER Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 364 ILE Chi-restraints excluded: chain 1 residue 385 THR Chi-restraints excluded: chain 1 residue 402 VAL Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 140 THR Chi-restraints excluded: chain 2 residue 144 THR Chi-restraints excluded: chain 2 residue 168 ASP Chi-restraints excluded: chain 2 residue 210 SER Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 226 SER Chi-restraints excluded: chain 2 residue 244 LEU Chi-restraints excluded: chain 2 residue 280 ILE Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 364 ILE Chi-restraints excluded: chain 2 residue 385 THR Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 2 residue 438 VAL Chi-restraints excluded: chain 3 residue 141 SER Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 244 LEU Chi-restraints excluded: chain 3 residue 266 VAL Chi-restraints excluded: chain 3 residue 280 ILE Chi-restraints excluded: chain 3 residue 336 ASP Chi-restraints excluded: chain 3 residue 342 THR Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 358 THR Chi-restraints excluded: chain 3 residue 364 ILE Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 398 SER Chi-restraints excluded: chain 3 residue 402 VAL Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 210 SER Chi-restraints excluded: chain 4 residue 226 SER Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 364 ILE Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 168 ASP Chi-restraints excluded: chain 5 residue 177 THR Chi-restraints excluded: chain 5 residue 198 VAL Chi-restraints excluded: chain 5 residue 226 SER Chi-restraints excluded: chain 5 residue 244 LEU Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 280 ILE Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 336 ASP Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 5 residue 364 ILE Chi-restraints excluded: chain 5 residue 398 SER Chi-restraints excluded: chain 5 residue 402 VAL Chi-restraints excluded: chain 5 residue 438 VAL Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 210 SER Chi-restraints excluded: chain 6 residue 226 SER Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 385 THR Chi-restraints excluded: chain 6 residue 402 VAL Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 144 THR Chi-restraints excluded: chain 7 residue 168 ASP Chi-restraints excluded: chain 7 residue 210 SER Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 226 SER Chi-restraints excluded: chain 7 residue 244 LEU Chi-restraints excluded: chain 7 residue 280 ILE Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 364 ILE Chi-restraints excluded: chain 7 residue 385 THR Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 7 residue 438 VAL Chi-restraints excluded: chain 8 residue 141 SER Chi-restraints excluded: chain 8 residue 144 THR Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 244 LEU Chi-restraints excluded: chain 8 residue 266 VAL Chi-restraints excluded: chain 8 residue 280 ILE Chi-restraints excluded: chain 8 residue 336 ASP Chi-restraints excluded: chain 8 residue 342 THR Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 358 THR Chi-restraints excluded: chain 8 residue 364 ILE Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 398 SER Chi-restraints excluded: chain 8 residue 402 VAL Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 210 SER Chi-restraints excluded: chain 9 residue 226 SER Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 364 ILE Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 402 VAL Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 166 LEU Chi-restraints excluded: chain a residue 168 ASP Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 226 SER Chi-restraints excluded: chain a residue 244 LEU Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 280 ILE Chi-restraints excluded: chain a residue 289 THR Chi-restraints excluded: chain a residue 336 ASP Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain a residue 364 ILE Chi-restraints excluded: chain a residue 398 SER Chi-restraints excluded: chain a residue 402 VAL Chi-restraints excluded: chain a residue 438 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 210 SER Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 364 ILE Chi-restraints excluded: chain b residue 385 THR Chi-restraints excluded: chain b residue 402 VAL Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 140 THR Chi-restraints excluded: chain c residue 144 THR Chi-restraints excluded: chain c residue 168 ASP Chi-restraints excluded: chain c residue 210 SER Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 226 SER Chi-restraints excluded: chain c residue 244 LEU Chi-restraints excluded: chain c residue 280 ILE Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 364 ILE Chi-restraints excluded: chain c residue 385 THR Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain c residue 438 VAL Chi-restraints excluded: chain d residue 141 SER Chi-restraints excluded: chain d residue 144 THR Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 244 LEU Chi-restraints excluded: chain d residue 266 VAL Chi-restraints excluded: chain d residue 280 ILE Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 342 THR Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 358 THR Chi-restraints excluded: chain d residue 364 ILE Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 398 SER Chi-restraints excluded: chain d residue 402 VAL Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 168 ASP Chi-restraints excluded: chain e residue 210 SER Chi-restraints excluded: chain e residue 226 SER Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 280 ILE Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 364 ILE Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 402 VAL Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain f residue 168 ASP Chi-restraints excluded: chain f residue 177 THR Chi-restraints excluded: chain f residue 198 VAL Chi-restraints excluded: chain f residue 226 SER Chi-restraints excluded: chain f residue 244 LEU Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 280 ILE Chi-restraints excluded: chain f residue 289 THR Chi-restraints excluded: chain f residue 336 ASP Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 398 SER Chi-restraints excluded: chain f residue 402 VAL Chi-restraints excluded: chain f residue 438 VAL Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 210 SER Chi-restraints excluded: chain g residue 226 SER Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 364 ILE Chi-restraints excluded: chain g residue 385 THR Chi-restraints excluded: chain g residue 402 VAL Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 140 THR Chi-restraints excluded: chain h residue 144 THR Chi-restraints excluded: chain h residue 168 ASP Chi-restraints excluded: chain h residue 210 SER Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 226 SER Chi-restraints excluded: chain h residue 244 LEU Chi-restraints excluded: chain h residue 280 ILE Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 385 THR Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain h residue 438 VAL Chi-restraints excluded: chain i residue 141 SER Chi-restraints excluded: chain i residue 144 THR Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 244 LEU Chi-restraints excluded: chain i residue 266 VAL Chi-restraints excluded: chain i residue 280 ILE Chi-restraints excluded: chain i residue 336 ASP Chi-restraints excluded: chain i residue 342 THR Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 358 THR Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 398 SER Chi-restraints excluded: chain i residue 402 VAL Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 210 SER Chi-restraints excluded: chain j residue 226 SER Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 280 ILE Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 364 ILE Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 402 VAL Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 166 LEU Chi-restraints excluded: chain k residue 168 ASP Chi-restraints excluded: chain k residue 177 THR Chi-restraints excluded: chain k residue 189 ARG Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 226 SER Chi-restraints excluded: chain k residue 244 LEU Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 280 ILE Chi-restraints excluded: chain k residue 289 THR Chi-restraints excluded: chain k residue 336 ASP Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain k residue 364 ILE Chi-restraints excluded: chain k residue 398 SER Chi-restraints excluded: chain k residue 402 VAL Chi-restraints excluded: chain k residue 438 VAL Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 210 SER Chi-restraints excluded: chain l residue 226 SER Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 364 ILE Chi-restraints excluded: chain l residue 385 THR Chi-restraints excluded: chain l residue 402 VAL Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 144 THR Chi-restraints excluded: chain m residue 168 ASP Chi-restraints excluded: chain m residue 210 SER Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 226 SER Chi-restraints excluded: chain m residue 244 LEU Chi-restraints excluded: chain m residue 280 ILE Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 364 ILE Chi-restraints excluded: chain m residue 385 THR Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain m residue 438 VAL Chi-restraints excluded: chain n residue 141 SER Chi-restraints excluded: chain n residue 144 THR Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 244 LEU Chi-restraints excluded: chain n residue 266 VAL Chi-restraints excluded: chain n residue 280 ILE Chi-restraints excluded: chain n residue 336 ASP Chi-restraints excluded: chain n residue 342 THR Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 358 THR Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 398 SER Chi-restraints excluded: chain n residue 402 VAL Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 168 ASP Chi-restraints excluded: chain o residue 210 SER Chi-restraints excluded: chain o residue 226 SER Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 364 ILE Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 402 VAL Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain p residue 198 VAL Chi-restraints excluded: chain p residue 226 SER Chi-restraints excluded: chain p residue 244 LEU Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 280 ILE Chi-restraints excluded: chain p residue 289 THR Chi-restraints excluded: chain p residue 336 ASP Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain p residue 364 ILE Chi-restraints excluded: chain p residue 398 SER Chi-restraints excluded: chain p residue 402 VAL Chi-restraints excluded: chain p residue 438 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 226 SER Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 364 ILE Chi-restraints excluded: chain q residue 385 THR Chi-restraints excluded: chain q residue 402 VAL Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 144 THR Chi-restraints excluded: chain r residue 168 ASP Chi-restraints excluded: chain r residue 210 SER Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 244 LEU Chi-restraints excluded: chain r residue 280 ILE Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 364 ILE Chi-restraints excluded: chain r residue 385 THR Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain r residue 438 VAL Chi-restraints excluded: chain s residue 141 SER Chi-restraints excluded: chain s residue 144 THR Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 244 LEU Chi-restraints excluded: chain s residue 266 VAL Chi-restraints excluded: chain s residue 280 ILE Chi-restraints excluded: chain s residue 336 ASP Chi-restraints excluded: chain s residue 342 THR Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 358 THR Chi-restraints excluded: chain s residue 364 ILE Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 398 SER Chi-restraints excluded: chain s residue 402 VAL Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 210 SER Chi-restraints excluded: chain t residue 226 SER Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 364 ILE Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 402 VAL Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 168 ASP Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain u residue 189 ARG Chi-restraints excluded: chain u residue 198 VAL Chi-restraints excluded: chain u residue 226 SER Chi-restraints excluded: chain u residue 244 LEU Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 280 ILE Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain u residue 336 ASP Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain u residue 364 ILE Chi-restraints excluded: chain u residue 398 SER Chi-restraints excluded: chain u residue 402 VAL Chi-restraints excluded: chain u residue 438 VAL Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 210 SER Chi-restraints excluded: chain v residue 226 SER Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 364 ILE Chi-restraints excluded: chain v residue 385 THR Chi-restraints excluded: chain v residue 402 VAL Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 140 THR Chi-restraints excluded: chain w residue 144 THR Chi-restraints excluded: chain w residue 168 ASP Chi-restraints excluded: chain w residue 210 SER Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 226 SER Chi-restraints excluded: chain w residue 244 LEU Chi-restraints excluded: chain w residue 280 ILE Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 385 THR Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain x residue 141 SER Chi-restraints excluded: chain x residue 144 THR Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 244 LEU Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 ILE Chi-restraints excluded: chain x residue 336 ASP Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 358 THR Chi-restraints excluded: chain x residue 364 ILE Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 398 SER Chi-restraints excluded: chain x residue 402 VAL Chi-restraints excluded: chain x residue 438 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1144 optimal weight: 9.9990 chunk 739 optimal weight: 0.0010 chunk 1105 optimal weight: 1.9990 chunk 557 optimal weight: 5.9990 chunk 363 optimal weight: 0.3980 chunk 358 optimal weight: 8.9990 chunk 1176 optimal weight: 8.9990 chunk 1260 optimal weight: 6.9990 chunk 914 optimal weight: 6.9990 chunk 172 optimal weight: 7.9990 chunk 1454 optimal weight: 2.9990 overall best weight: 2.2792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 ASN E 173 HIS E 225 ASN E 315 ASN F 225 ASN F 315 ASN J 173 HIS J 315 ASN K 225 ASN K 315 ASN O 315 ASN P 225 ASN T 225 ASN U 225 ASN U 315 ASN Y 225 ASN Y 315 ASN Z 225 ASN 3 173 HIS 3 225 ASN 3 315 ASN 4 225 ASN 4 315 ASN 8 225 ASN 8 315 ASN 9 225 ASN d 225 ASN d 315 ASN e 225 ASN e 310 ASN e 315 ASN i 173 HIS i 225 ASN i 315 ASN j 225 ASN ** j 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 315 ASN n 173 HIS o 225 ASN ** o 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 315 ASN s 225 ASN s 315 ASN t 225 ASN t 315 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8754 moved from start: 0.2648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 150960 Z= 0.215 Angle : 0.525 6.720 206100 Z= 0.269 Chirality : 0.042 0.138 24360 Planarity : 0.004 0.042 26880 Dihedral : 4.350 16.433 21540 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 7.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.91 % Favored : 93.09 % Rotamer: Outliers : 5.97 % Allowed : 23.08 % Favored : 70.95 % 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: -3.15 (0.10), residues: 1680 sheet: -0.46 (0.08), residues: 4980 loop : -1.82 (0.05), residues: 12660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP 5 212 HIS 0.002 0.001 HIS M 329 PHE 0.009 0.001 PHE e 302 TYR 0.019 0.001 TYR v 288 ARG 0.013 0.000 ARG e 189 *********************** 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 1850 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 970 poor density : 880 time to evaluate : 13.209 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: A 301 ASP cc_start: 0.8037 (m-30) cc_final: 0.7733 (m-30) REVERT: C 301 ASP cc_start: 0.8016 (m-30) cc_final: 0.7634 (m-30) REVERT: C 411 LYS cc_start: 0.9080 (ttpp) cc_final: 0.8757 (ttpp) REVERT: D 244 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9181 (pt) REVERT: E 210 SER cc_start: 0.9115 (OUTLIER) cc_final: 0.8889 (p) REVERT: E 411 LYS cc_start: 0.8840 (tttt) cc_final: 0.8426 (ttpp) REVERT: F 301 ASP cc_start: 0.8049 (m-30) cc_final: 0.7742 (m-30) REVERT: H 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7629 (m-30) REVERT: H 411 LYS cc_start: 0.9077 (ttpp) cc_final: 0.8757 (ttpp) REVERT: I 244 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9181 (pt) REVERT: J 210 SER cc_start: 0.9118 (OUTLIER) cc_final: 0.8891 (p) REVERT: J 411 LYS cc_start: 0.8842 (tttt) cc_final: 0.8427 (ttpp) REVERT: K 301 ASP cc_start: 0.8038 (m-30) cc_final: 0.7729 (m-30) REVERT: M 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7630 (m-30) REVERT: M 411 LYS cc_start: 0.9078 (ttpp) cc_final: 0.8756 (ttpp) REVERT: O 210 SER cc_start: 0.9114 (OUTLIER) cc_final: 0.8889 (p) REVERT: O 411 LYS cc_start: 0.9002 (tttt) cc_final: 0.8569 (ttpp) REVERT: P 301 ASP cc_start: 0.8062 (m-30) cc_final: 0.7719 (m-30) REVERT: R 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7610 (m-30) REVERT: R 411 LYS cc_start: 0.9080 (ttpp) cc_final: 0.8760 (ttpp) REVERT: S 244 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9184 (pt) REVERT: T 166 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8850 (pp) REVERT: T 210 SER cc_start: 0.9120 (OUTLIER) cc_final: 0.8895 (p) REVERT: T 411 LYS cc_start: 0.8845 (tttt) cc_final: 0.8430 (ttpp) REVERT: U 301 ASP cc_start: 0.8039 (m-30) cc_final: 0.7696 (m-30) REVERT: W 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7629 (m-30) REVERT: W 411 LYS cc_start: 0.9077 (ttpp) cc_final: 0.8758 (ttpp) REVERT: X 244 LEU cc_start: 0.9392 (OUTLIER) cc_final: 0.9184 (pt) REVERT: Y 166 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8860 (pp) REVERT: Y 210 SER cc_start: 0.9116 (OUTLIER) cc_final: 0.8892 (p) REVERT: Y 411 LYS cc_start: 0.8842 (tttt) cc_final: 0.8428 (ttpp) REVERT: Z 301 ASP cc_start: 0.8047 (m-30) cc_final: 0.7740 (m-30) REVERT: 1 301 ASP cc_start: 0.8015 (m-30) cc_final: 0.7634 (m-30) REVERT: 1 411 LYS cc_start: 0.9080 (ttpp) cc_final: 0.8758 (ttpp) REVERT: 2 244 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9179 (pt) REVERT: 3 210 SER cc_start: 0.9118 (OUTLIER) cc_final: 0.8890 (p) REVERT: 3 411 LYS cc_start: 0.8841 (tttt) cc_final: 0.8423 (ttpp) REVERT: 4 301 ASP cc_start: 0.8062 (m-30) cc_final: 0.7716 (m-30) REVERT: 6 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7610 (m-30) REVERT: 6 411 LYS cc_start: 0.9079 (ttpp) cc_final: 0.8760 (ttpp) REVERT: 8 166 LEU cc_start: 0.9113 (OUTLIER) cc_final: 0.8853 (pp) REVERT: 8 210 SER cc_start: 0.9118 (OUTLIER) cc_final: 0.8894 (p) REVERT: 8 411 LYS cc_start: 0.8843 (tttt) cc_final: 0.8428 (ttpp) REVERT: 9 301 ASP cc_start: 0.8061 (m-30) cc_final: 0.7719 (m-30) REVERT: b 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7609 (m-30) REVERT: b 411 LYS cc_start: 0.9078 (ttpp) cc_final: 0.8757 (ttpp) REVERT: c 244 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9182 (pt) REVERT: d 166 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8852 (pp) REVERT: d 210 SER cc_start: 0.9114 (OUTLIER) cc_final: 0.8891 (p) REVERT: d 411 LYS cc_start: 0.9004 (tttt) cc_final: 0.8570 (ttpp) REVERT: e 301 ASP cc_start: 0.8040 (m-30) cc_final: 0.7736 (m-30) REVERT: g 301 ASP cc_start: 0.8015 (m-30) cc_final: 0.7630 (m-30) REVERT: g 411 LYS cc_start: 0.9079 (ttpp) cc_final: 0.8759 (ttpp) REVERT: i 210 SER cc_start: 0.9116 (OUTLIER) cc_final: 0.8889 (p) REVERT: i 411 LYS cc_start: 0.9003 (tttt) cc_final: 0.8567 (ttpp) REVERT: j 301 ASP cc_start: 0.8036 (m-30) cc_final: 0.7728 (m-30) REVERT: l 301 ASP cc_start: 0.8012 (m-30) cc_final: 0.7628 (m-30) REVERT: l 411 LYS cc_start: 0.9081 (ttpp) cc_final: 0.8758 (ttpp) REVERT: m 244 LEU cc_start: 0.9392 (OUTLIER) cc_final: 0.9182 (pt) REVERT: n 210 SER cc_start: 0.9117 (OUTLIER) cc_final: 0.8891 (p) REVERT: n 411 LYS cc_start: 0.9003 (tttt) cc_final: 0.8568 (ttpp) REVERT: o 301 ASP cc_start: 0.8043 (m-30) cc_final: 0.7738 (m-30) REVERT: q 301 ASP cc_start: 0.8008 (m-30) cc_final: 0.7607 (m-30) REVERT: q 411 LYS cc_start: 0.9078 (ttpp) cc_final: 0.8760 (ttpp) REVERT: r 244 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9185 (pt) REVERT: s 166 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8852 (pp) REVERT: s 210 SER cc_start: 0.9118 (OUTLIER) cc_final: 0.8892 (p) REVERT: s 411 LYS cc_start: 0.8851 (tttt) cc_final: 0.8436 (ttpp) REVERT: t 301 ASP cc_start: 0.8035 (m-30) cc_final: 0.7730 (m-30) REVERT: v 301 ASP cc_start: 0.8012 (m-30) cc_final: 0.7635 (m-30) REVERT: v 411 LYS cc_start: 0.9078 (ttpp) cc_final: 0.8758 (ttpp) REVERT: w 244 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9182 (pt) REVERT: x 210 SER cc_start: 0.9117 (OUTLIER) cc_final: 0.8892 (p) REVERT: x 411 LYS cc_start: 0.8842 (tttt) cc_final: 0.8428 (ttpp) outliers start: 970 outliers final: 802 residues processed: 1796 average time/residue: 1.1181 time to fit residues: 3693.9714 Evaluate side-chains 1597 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 828 poor density : 769 time to evaluate : 12.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 168 ASP Chi-restraints excluded: chain A residue 210 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 166 LEU Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 226 SER Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain B residue 364 ILE Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 438 VAL Chi-restraints excluded: chain C residue 144 THR Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 226 SER Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 364 ILE Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 402 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 144 THR Chi-restraints excluded: chain D residue 177 THR Chi-restraints excluded: chain D residue 210 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 235 LEU Chi-restraints excluded: chain D residue 244 LEU Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 438 VAL Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 210 SER Chi-restraints excluded: chain E residue 226 SER Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 280 ILE Chi-restraints excluded: chain E residue 336 ASP Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 364 ILE Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 144 THR Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 189 ARG Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain F residue 226 SER Chi-restraints excluded: chain F residue 244 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 ILE Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 402 VAL Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 189 ARG Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 226 SER Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain G residue 364 ILE Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 438 VAL Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 364 ILE Chi-restraints excluded: chain H residue 385 THR Chi-restraints excluded: chain H residue 402 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 177 THR Chi-restraints excluded: chain I residue 210 SER Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 226 SER Chi-restraints excluded: chain I residue 235 LEU Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 385 THR Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain I residue 438 VAL Chi-restraints excluded: chain J residue 140 THR Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 144 THR Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain J residue 226 SER Chi-restraints excluded: chain J residue 266 VAL Chi-restraints excluded: chain J residue 280 ILE Chi-restraints excluded: chain J residue 336 ASP Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 398 SER Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 144 THR Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 226 SER Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 ILE Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 402 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 198 VAL Chi-restraints excluded: chain L residue 226 SER Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 289 THR Chi-restraints excluded: chain L residue 336 ASP Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 364 ILE Chi-restraints excluded: chain L residue 398 SER Chi-restraints excluded: chain L residue 402 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain M residue 144 THR Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 226 SER Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 364 ILE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain N residue 177 THR Chi-restraints excluded: chain N residue 210 SER Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 226 SER Chi-restraints excluded: chain N residue 235 LEU Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain O residue 140 THR Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 144 THR Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 149 THR Chi-restraints excluded: chain O residue 177 THR Chi-restraints excluded: chain O residue 210 SER Chi-restraints excluded: chain O residue 226 SER Chi-restraints excluded: chain O residue 266 VAL Chi-restraints excluded: chain O residue 280 ILE Chi-restraints excluded: chain O residue 336 ASP Chi-restraints excluded: chain O residue 342 THR Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 364 ILE Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 385 THR Chi-restraints excluded: chain O residue 398 SER Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 144 THR Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 210 SER Chi-restraints excluded: chain P residue 226 SER Chi-restraints excluded: chain P residue 244 LEU Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 364 ILE Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 402 VAL Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 166 LEU Chi-restraints excluded: chain Q residue 189 ARG Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 226 SER Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 289 THR Chi-restraints excluded: chain Q residue 336 ASP Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain Q residue 364 ILE Chi-restraints excluded: chain Q residue 402 VAL Chi-restraints excluded: chain Q residue 438 VAL Chi-restraints excluded: chain R residue 144 THR Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 364 ILE Chi-restraints excluded: chain R residue 385 THR Chi-restraints excluded: chain R residue 402 VAL Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 144 THR Chi-restraints excluded: chain S residue 177 THR Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 226 SER Chi-restraints excluded: chain S residue 235 LEU Chi-restraints excluded: chain S residue 244 LEU Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 385 THR Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 438 VAL Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 149 THR Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 210 SER Chi-restraints excluded: chain T residue 226 SER Chi-restraints excluded: chain T residue 266 VAL Chi-restraints excluded: chain T residue 280 ILE Chi-restraints excluded: chain T residue 336 ASP Chi-restraints excluded: chain T residue 342 THR Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 364 ILE Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 385 THR Chi-restraints excluded: chain T residue 398 SER Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 144 THR Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 210 SER Chi-restraints excluded: chain U residue 226 SER Chi-restraints excluded: chain U residue 244 LEU Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 364 ILE Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 166 LEU Chi-restraints excluded: chain V residue 198 VAL Chi-restraints excluded: chain V residue 226 SER Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 336 ASP Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 398 SER Chi-restraints excluded: chain V residue 402 VAL Chi-restraints excluded: chain V residue 438 VAL Chi-restraints excluded: chain W residue 144 THR Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 226 SER Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 385 THR Chi-restraints excluded: chain W residue 402 VAL Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 144 THR Chi-restraints excluded: chain X residue 177 THR Chi-restraints excluded: chain X residue 210 SER Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 226 SER Chi-restraints excluded: chain X residue 235 LEU Chi-restraints excluded: chain X residue 244 LEU Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 385 THR Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain X residue 438 VAL Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 144 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 210 SER Chi-restraints excluded: chain Y residue 226 SER Chi-restraints excluded: chain Y residue 266 VAL Chi-restraints excluded: chain Y residue 280 ILE Chi-restraints excluded: chain Y residue 336 ASP Chi-restraints excluded: chain Y residue 342 THR Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 364 ILE Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 385 THR Chi-restraints excluded: chain Y residue 398 SER Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 144 THR Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 168 ASP Chi-restraints excluded: chain Z residue 189 ARG Chi-restraints excluded: chain Z residue 210 SER Chi-restraints excluded: chain Z residue 226 SER Chi-restraints excluded: chain Z residue 244 LEU Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 ILE Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 402 VAL Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 166 LEU Chi-restraints excluded: chain 0 residue 198 VAL Chi-restraints excluded: chain 0 residue 226 SER Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 336 ASP Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 0 residue 364 ILE Chi-restraints excluded: chain 0 residue 402 VAL Chi-restraints excluded: chain 0 residue 438 VAL Chi-restraints excluded: chain 1 residue 144 THR Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 226 SER Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 364 ILE Chi-restraints excluded: chain 1 residue 385 THR Chi-restraints excluded: chain 1 residue 402 VAL Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 144 THR Chi-restraints excluded: chain 2 residue 177 THR Chi-restraints excluded: chain 2 residue 210 SER Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 226 SER Chi-restraints excluded: chain 2 residue 235 LEU Chi-restraints excluded: chain 2 residue 244 LEU Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 385 THR Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 2 residue 438 VAL Chi-restraints excluded: chain 3 residue 140 THR Chi-restraints excluded: chain 3 residue 141 SER Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 149 THR Chi-restraints excluded: chain 3 residue 210 SER Chi-restraints excluded: chain 3 residue 226 SER Chi-restraints excluded: chain 3 residue 266 VAL Chi-restraints excluded: chain 3 residue 280 ILE Chi-restraints excluded: chain 3 residue 336 ASP Chi-restraints excluded: chain 3 residue 342 THR Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 358 THR Chi-restraints excluded: chain 3 residue 364 ILE Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 385 THR Chi-restraints excluded: chain 3 residue 398 SER Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 144 THR Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 210 SER Chi-restraints excluded: chain 4 residue 226 SER Chi-restraints excluded: chain 4 residue 244 LEU Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 364 ILE Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 198 VAL Chi-restraints excluded: chain 5 residue 226 SER Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 336 ASP Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 5 residue 364 ILE Chi-restraints excluded: chain 5 residue 398 SER Chi-restraints excluded: chain 5 residue 402 VAL Chi-restraints excluded: chain 5 residue 438 VAL Chi-restraints excluded: chain 6 residue 144 THR Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 226 SER Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 385 THR Chi-restraints excluded: chain 6 residue 402 VAL Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 144 THR Chi-restraints excluded: chain 7 residue 177 THR Chi-restraints excluded: chain 7 residue 210 SER Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 226 SER Chi-restraints excluded: chain 7 residue 235 LEU Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 385 THR Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 7 residue 438 VAL Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 141 SER Chi-restraints excluded: chain 8 residue 144 THR Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 149 THR Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 177 THR Chi-restraints excluded: chain 8 residue 210 SER Chi-restraints excluded: chain 8 residue 226 SER Chi-restraints excluded: chain 8 residue 266 VAL Chi-restraints excluded: chain 8 residue 280 ILE Chi-restraints excluded: chain 8 residue 336 ASP Chi-restraints excluded: chain 8 residue 342 THR Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 358 THR Chi-restraints excluded: chain 8 residue 364 ILE Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 385 THR Chi-restraints excluded: chain 8 residue 398 SER Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 144 THR Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 210 SER Chi-restraints excluded: chain 9 residue 226 SER Chi-restraints excluded: chain 9 residue 244 LEU Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 364 ILE Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 402 VAL Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 166 LEU Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 226 SER Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 289 THR Chi-restraints excluded: chain a residue 336 ASP Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain a residue 364 ILE Chi-restraints excluded: chain a residue 398 SER Chi-restraints excluded: chain a residue 402 VAL Chi-restraints excluded: chain a residue 438 VAL Chi-restraints excluded: chain b residue 144 THR Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 364 ILE Chi-restraints excluded: chain b residue 385 THR Chi-restraints excluded: chain b residue 402 VAL Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 144 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain c residue 210 SER Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 226 SER Chi-restraints excluded: chain c residue 235 LEU Chi-restraints excluded: chain c residue 244 LEU Chi-restraints excluded: chain c residue 316 THR Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 385 THR Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain c residue 438 VAL Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain d residue 141 SER Chi-restraints excluded: chain d residue 144 THR Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 177 THR Chi-restraints excluded: chain d residue 210 SER Chi-restraints excluded: chain d residue 226 SER Chi-restraints excluded: chain d residue 266 VAL Chi-restraints excluded: chain d residue 280 ILE Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 342 THR Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 358 THR Chi-restraints excluded: chain d residue 364 ILE Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 385 THR Chi-restraints excluded: chain d residue 398 SER Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 144 THR Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 168 ASP Chi-restraints excluded: chain e residue 210 SER Chi-restraints excluded: chain e residue 226 SER Chi-restraints excluded: chain e residue 244 LEU Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 364 ILE Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 402 VAL Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain f residue 198 VAL Chi-restraints excluded: chain f residue 226 SER Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 336 ASP Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 398 SER Chi-restraints excluded: chain f residue 402 VAL Chi-restraints excluded: chain f residue 438 VAL Chi-restraints excluded: chain g residue 144 THR Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 226 SER Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 364 ILE Chi-restraints excluded: chain g residue 385 THR Chi-restraints excluded: chain g residue 402 VAL Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 144 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 210 SER Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 226 SER Chi-restraints excluded: chain h residue 235 LEU Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 385 THR Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain h residue 438 VAL Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain i residue 141 SER Chi-restraints excluded: chain i residue 144 THR Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 210 SER Chi-restraints excluded: chain i residue 226 SER Chi-restraints excluded: chain i residue 266 VAL Chi-restraints excluded: chain i residue 280 ILE Chi-restraints excluded: chain i residue 336 ASP Chi-restraints excluded: chain i residue 342 THR Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 358 THR Chi-restraints excluded: chain i residue 364 ILE Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 385 THR Chi-restraints excluded: chain i residue 398 SER Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 144 THR Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 210 SER Chi-restraints excluded: chain j residue 226 SER Chi-restraints excluded: chain j residue 244 LEU Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 364 ILE Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 402 VAL Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 166 LEU Chi-restraints excluded: chain k residue 189 ARG Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 226 SER Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 336 ASP Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain k residue 364 ILE Chi-restraints excluded: chain k residue 398 SER Chi-restraints excluded: chain k residue 402 VAL Chi-restraints excluded: chain k residue 438 VAL Chi-restraints excluded: chain l residue 144 THR Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 226 SER Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 364 ILE Chi-restraints excluded: chain l residue 385 THR Chi-restraints excluded: chain l residue 402 VAL Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 144 THR Chi-restraints excluded: chain m residue 177 THR Chi-restraints excluded: chain m residue 210 SER Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 226 SER Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 244 LEU Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 385 THR Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain m residue 438 VAL Chi-restraints excluded: chain n residue 140 THR Chi-restraints excluded: chain n residue 141 SER Chi-restraints excluded: chain n residue 144 THR Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 149 THR Chi-restraints excluded: chain n residue 210 SER Chi-restraints excluded: chain n residue 226 SER Chi-restraints excluded: chain n residue 266 VAL Chi-restraints excluded: chain n residue 280 ILE Chi-restraints excluded: chain n residue 336 ASP Chi-restraints excluded: chain n residue 342 THR Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 358 THR Chi-restraints excluded: chain n residue 364 ILE Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 385 THR Chi-restraints excluded: chain n residue 398 SER Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 144 THR Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 168 ASP Chi-restraints excluded: chain o residue 210 SER Chi-restraints excluded: chain o residue 226 SER Chi-restraints excluded: chain o residue 244 LEU Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 364 ILE Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 402 VAL Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 198 VAL Chi-restraints excluded: chain p residue 226 SER Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 289 THR Chi-restraints excluded: chain p residue 336 ASP Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain p residue 364 ILE Chi-restraints excluded: chain p residue 398 SER Chi-restraints excluded: chain p residue 402 VAL Chi-restraints excluded: chain p residue 438 VAL Chi-restraints excluded: chain q residue 144 THR Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 226 SER Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 364 ILE Chi-restraints excluded: chain q residue 385 THR Chi-restraints excluded: chain q residue 402 VAL Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 144 THR Chi-restraints excluded: chain r residue 177 THR Chi-restraints excluded: chain r residue 210 SER Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 235 LEU Chi-restraints excluded: chain r residue 244 LEU Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 385 THR Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain r residue 438 VAL Chi-restraints excluded: chain s residue 140 THR Chi-restraints excluded: chain s residue 141 SER Chi-restraints excluded: chain s residue 144 THR Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 149 THR Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 210 SER Chi-restraints excluded: chain s residue 226 SER Chi-restraints excluded: chain s residue 266 VAL Chi-restraints excluded: chain s residue 280 ILE Chi-restraints excluded: chain s residue 336 ASP Chi-restraints excluded: chain s residue 342 THR Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 358 THR Chi-restraints excluded: chain s residue 364 ILE Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 385 THR Chi-restraints excluded: chain s residue 398 SER Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 144 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 210 SER Chi-restraints excluded: chain t residue 226 SER Chi-restraints excluded: chain t residue 244 LEU Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 364 ILE Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 402 VAL Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 189 ARG Chi-restraints excluded: chain u residue 198 VAL Chi-restraints excluded: chain u residue 226 SER Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain u residue 336 ASP Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain u residue 364 ILE Chi-restraints excluded: chain u residue 402 VAL Chi-restraints excluded: chain u residue 438 VAL Chi-restraints excluded: chain v residue 144 THR Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 226 SER Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 364 ILE Chi-restraints excluded: chain v residue 385 THR Chi-restraints excluded: chain v residue 402 VAL Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 144 THR Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain w residue 210 SER Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 226 SER Chi-restraints excluded: chain w residue 235 LEU Chi-restraints excluded: chain w residue 244 LEU Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 385 THR Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain x residue 140 THR Chi-restraints excluded: chain x residue 141 SER Chi-restraints excluded: chain x residue 144 THR Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 149 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 210 SER Chi-restraints excluded: chain x residue 226 SER Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 ILE Chi-restraints excluded: chain x residue 336 ASP Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 358 THR Chi-restraints excluded: chain x residue 364 ILE Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 385 THR Chi-restraints excluded: chain x residue 398 SER Chi-restraints excluded: chain x residue 438 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1683 optimal weight: 10.0000 chunk 1772 optimal weight: 2.9990 chunk 1617 optimal weight: 4.9990 chunk 1724 optimal weight: 7.9990 chunk 1037 optimal weight: 0.0000 chunk 751 optimal weight: 0.9980 chunk 1354 optimal weight: 10.0000 chunk 529 optimal weight: 1.9990 chunk 1558 optimal weight: 7.9990 chunk 1631 optimal weight: 6.9990 chunk 1718 optimal weight: 6.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: O 173 HIS O 252 HIS T 173 HIS Y 173 HIS 8 173 HIS d 173 HIS j 310 ASN o 310 ASN s 173 HIS x 173 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8747 moved from start: 0.2707 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 150960 Z= 0.211 Angle : 0.521 6.202 206100 Z= 0.267 Chirality : 0.042 0.138 24360 Planarity : 0.004 0.049 26880 Dihedral : 4.294 16.170 21540 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 7.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.53 % Favored : 93.47 % Rotamer: Outliers : 5.82 % Allowed : 23.11 % Favored : 71.07 % 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: -2.19 (0.06), residues: 19320 helix: -3.08 (0.10), residues: 1680 sheet: -0.39 (0.08), residues: 4980 loop : -1.75 (0.05), residues: 12660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP a 212 HIS 0.003 0.001 HIS C 281 PHE 0.010 0.001 PHE G 349 TYR 0.016 0.001 TYR H 288 ARG 0.012 0.000 ARG e 189 *********************** 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 1786 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 946 poor density : 840 time to evaluate : 11.908 Fit side-chains REVERT: A 300 LEU cc_start: 0.9164 (mt) cc_final: 0.8843 (mt) REVERT: A 301 ASP cc_start: 0.8032 (m-30) cc_final: 0.7703 (m-30) REVERT: C 301 ASP cc_start: 0.8025 (m-30) cc_final: 0.7627 (m-30) REVERT: C 411 LYS cc_start: 0.9081 (ttpp) cc_final: 0.8758 (ttpp) REVERT: E 411 LYS cc_start: 0.8833 (tttt) cc_final: 0.8423 (ttpp) REVERT: F 300 LEU cc_start: 0.9161 (mt) cc_final: 0.8833 (mt) REVERT: F 301 ASP cc_start: 0.8051 (m-30) cc_final: 0.7725 (m-30) REVERT: H 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7618 (m-30) REVERT: H 411 LYS cc_start: 0.9082 (ttpp) cc_final: 0.8764 (ttpp) REVERT: J 411 LYS cc_start: 0.8834 (tttt) cc_final: 0.8424 (ttpp) REVERT: K 300 LEU cc_start: 0.9165 (mt) cc_final: 0.8844 (mt) REVERT: K 301 ASP cc_start: 0.8026 (m-30) cc_final: 0.7701 (m-30) REVERT: M 301 ASP cc_start: 0.8022 (m-30) cc_final: 0.7622 (m-30) REVERT: M 411 LYS cc_start: 0.9082 (ttpp) cc_final: 0.8765 (ttpp) REVERT: O 411 LYS cc_start: 0.8998 (tttt) cc_final: 0.8574 (ttpp) REVERT: P 300 LEU cc_start: 0.9159 (mt) cc_final: 0.8843 (mt) REVERT: P 301 ASP cc_start: 0.8051 (m-30) cc_final: 0.7728 (m-30) REVERT: R 301 ASP cc_start: 0.8013 (m-30) cc_final: 0.7614 (m-30) REVERT: R 411 LYS cc_start: 0.9085 (ttpp) cc_final: 0.8761 (ttpp) REVERT: T 166 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8841 (pp) REVERT: T 411 LYS cc_start: 0.8842 (tttt) cc_final: 0.8429 (ttpp) REVERT: U 300 LEU cc_start: 0.9159 (mt) cc_final: 0.8848 (mt) REVERT: U 301 ASP cc_start: 0.8006 (m-30) cc_final: 0.7662 (m-30) REVERT: W 301 ASP cc_start: 0.8015 (m-30) cc_final: 0.7619 (m-30) REVERT: W 411 LYS cc_start: 0.9082 (ttpp) cc_final: 0.8764 (ttpp) REVERT: Y 166 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8849 (pp) REVERT: Y 411 LYS cc_start: 0.8837 (tttt) cc_final: 0.8426 (ttpp) REVERT: Z 300 LEU cc_start: 0.9161 (mt) cc_final: 0.8835 (mt) REVERT: Z 301 ASP cc_start: 0.8050 (m-30) cc_final: 0.7722 (m-30) REVERT: 1 301 ASP cc_start: 0.8025 (m-30) cc_final: 0.7625 (m-30) REVERT: 1 411 LYS cc_start: 0.9079 (ttpp) cc_final: 0.8763 (ttpp) REVERT: 3 411 LYS cc_start: 0.8835 (tttt) cc_final: 0.8423 (ttpp) REVERT: 4 300 LEU cc_start: 0.9160 (mt) cc_final: 0.8844 (mt) REVERT: 4 301 ASP cc_start: 0.8049 (m-30) cc_final: 0.7726 (m-30) REVERT: 6 301 ASP cc_start: 0.8014 (m-30) cc_final: 0.7616 (m-30) REVERT: 6 411 LYS cc_start: 0.9082 (ttpp) cc_final: 0.8767 (ttpp) REVERT: 8 166 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8845 (pp) REVERT: 8 411 LYS cc_start: 0.8841 (tttt) cc_final: 0.8427 (ttpp) REVERT: 9 300 LEU cc_start: 0.9164 (mt) cc_final: 0.8836 (mt) REVERT: 9 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7666 (m-30) REVERT: b 301 ASP cc_start: 0.8013 (m-30) cc_final: 0.7617 (m-30) REVERT: b 411 LYS cc_start: 0.9083 (ttpp) cc_final: 0.8766 (ttpp) REVERT: d 166 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8846 (pp) REVERT: d 411 LYS cc_start: 0.9000 (tttt) cc_final: 0.8575 (ttpp) REVERT: e 300 LEU cc_start: 0.9165 (mt) cc_final: 0.8843 (mt) REVERT: e 301 ASP cc_start: 0.8035 (m-30) cc_final: 0.7707 (m-30) REVERT: g 301 ASP cc_start: 0.8017 (m-30) cc_final: 0.7620 (m-30) REVERT: g 411 LYS cc_start: 0.9081 (ttpp) cc_final: 0.8766 (ttpp) REVERT: i 411 LYS cc_start: 0.8996 (tttt) cc_final: 0.8569 (ttpp) REVERT: j 300 LEU cc_start: 0.9165 (mt) cc_final: 0.8845 (mt) REVERT: j 301 ASP cc_start: 0.8024 (m-30) cc_final: 0.7699 (m-30) REVERT: l 301 ASP cc_start: 0.8019 (m-30) cc_final: 0.7622 (m-30) REVERT: l 411 LYS cc_start: 0.9086 (ttpp) cc_final: 0.8762 (ttpp) REVERT: n 411 LYS cc_start: 0.8996 (tttt) cc_final: 0.8568 (ttpp) REVERT: o 300 LEU cc_start: 0.9167 (mt) cc_final: 0.8844 (mt) REVERT: o 301 ASP cc_start: 0.8032 (m-30) cc_final: 0.7703 (m-30) REVERT: q 301 ASP cc_start: 0.8011 (m-30) cc_final: 0.7613 (m-30) REVERT: q 411 LYS cc_start: 0.9083 (ttpp) cc_final: 0.8765 (ttpp) REVERT: s 166 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8844 (pp) REVERT: s 411 LYS cc_start: 0.8844 (tttt) cc_final: 0.8432 (ttpp) REVERT: t 300 LEU cc_start: 0.9165 (mt) cc_final: 0.8842 (mt) REVERT: t 301 ASP cc_start: 0.8029 (m-30) cc_final: 0.7700 (m-30) REVERT: v 301 ASP cc_start: 0.8021 (m-30) cc_final: 0.7624 (m-30) REVERT: v 411 LYS cc_start: 0.9080 (ttpp) cc_final: 0.8764 (ttpp) REVERT: x 411 LYS cc_start: 0.8840 (tttt) cc_final: 0.8428 (ttpp) outliers start: 946 outliers final: 869 residues processed: 1756 average time/residue: 1.1069 time to fit residues: 3561.3077 Evaluate side-chains 1737 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 874 poor density : 863 time to evaluate : 11.370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 210 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 166 LEU Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 226 SER Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 438 VAL Chi-restraints excluded: chain C residue 144 THR Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 226 SER Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 364 ILE Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 402 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 140 THR Chi-restraints excluded: chain D residue 144 THR Chi-restraints excluded: chain D residue 177 THR Chi-restraints excluded: chain D residue 210 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 244 LEU Chi-restraints excluded: chain D residue 316 THR Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 438 VAL Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 210 SER Chi-restraints excluded: chain E residue 226 SER Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 266 VAL Chi-restraints excluded: chain E residue 280 ILE Chi-restraints excluded: chain E residue 336 ASP Chi-restraints excluded: chain E residue 342 THR Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 364 ILE Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 402 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 144 THR Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 189 ARG Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain F residue 226 SER Chi-restraints excluded: chain F residue 244 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 ILE Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 402 VAL Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 226 SER Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 438 VAL Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 210 SER Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 364 ILE Chi-restraints excluded: chain H residue 385 THR Chi-restraints excluded: chain H residue 402 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 177 THR Chi-restraints excluded: chain I residue 210 SER Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 226 SER Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 364 ILE Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 385 THR Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain I residue 438 VAL Chi-restraints excluded: chain J residue 140 THR Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 144 THR Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain J residue 226 SER Chi-restraints excluded: chain J residue 244 LEU Chi-restraints excluded: chain J residue 266 VAL Chi-restraints excluded: chain J residue 280 ILE Chi-restraints excluded: chain J residue 336 ASP Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 398 SER Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 144 THR Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 226 SER Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 ILE Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 380 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 402 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 198 VAL Chi-restraints excluded: chain L residue 226 SER Chi-restraints excluded: chain L residue 244 LEU Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 289 THR Chi-restraints excluded: chain L residue 336 ASP Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 398 SER Chi-restraints excluded: chain L residue 402 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain M residue 144 THR Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 226 SER Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 364 ILE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 140 THR Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain N residue 177 THR Chi-restraints excluded: chain N residue 210 SER Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 226 SER Chi-restraints excluded: chain N residue 316 THR Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 364 ILE Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain O residue 140 THR Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 144 THR Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 149 THR Chi-restraints excluded: chain O residue 177 THR Chi-restraints excluded: chain O residue 210 SER Chi-restraints excluded: chain O residue 226 SER Chi-restraints excluded: chain O residue 244 LEU Chi-restraints excluded: chain O residue 266 VAL Chi-restraints excluded: chain O residue 280 ILE Chi-restraints excluded: chain O residue 336 ASP Chi-restraints excluded: chain O residue 342 THR Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 364 ILE Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 385 THR Chi-restraints excluded: chain O residue 398 SER Chi-restraints excluded: chain O residue 402 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 144 THR Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 210 SER Chi-restraints excluded: chain P residue 226 SER Chi-restraints excluded: chain P residue 244 LEU Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 364 ILE Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 380 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 402 VAL Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 166 LEU Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 226 SER Chi-restraints excluded: chain Q residue 244 LEU Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 289 THR Chi-restraints excluded: chain Q residue 336 ASP Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain Q residue 398 SER Chi-restraints excluded: chain Q residue 402 VAL Chi-restraints excluded: chain Q residue 438 VAL Chi-restraints excluded: chain R residue 144 THR Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 364 ILE Chi-restraints excluded: chain R residue 385 THR Chi-restraints excluded: chain R residue 402 VAL Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 144 THR Chi-restraints excluded: chain S residue 177 THR Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 226 SER Chi-restraints excluded: chain S residue 244 LEU Chi-restraints excluded: chain S residue 316 THR Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 364 ILE Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 385 THR Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 438 VAL Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 149 THR Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 210 SER Chi-restraints excluded: chain T residue 226 SER Chi-restraints excluded: chain T residue 244 LEU Chi-restraints excluded: chain T residue 266 VAL Chi-restraints excluded: chain T residue 280 ILE Chi-restraints excluded: chain T residue 336 ASP Chi-restraints excluded: chain T residue 342 THR Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 364 ILE Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 385 THR Chi-restraints excluded: chain T residue 398 SER Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 144 THR Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 210 SER Chi-restraints excluded: chain U residue 226 SER Chi-restraints excluded: chain U residue 244 LEU Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 364 ILE Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 380 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 166 LEU Chi-restraints excluded: chain V residue 198 VAL Chi-restraints excluded: chain V residue 226 SER Chi-restraints excluded: chain V residue 244 LEU Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 336 ASP Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain V residue 398 SER Chi-restraints excluded: chain V residue 402 VAL Chi-restraints excluded: chain V residue 438 VAL Chi-restraints excluded: chain W residue 144 THR Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 226 SER Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 385 THR Chi-restraints excluded: chain W residue 402 VAL Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 140 THR Chi-restraints excluded: chain X residue 177 THR Chi-restraints excluded: chain X residue 210 SER Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 226 SER Chi-restraints excluded: chain X residue 244 LEU Chi-restraints excluded: chain X residue 316 THR Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 385 THR Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain X residue 438 VAL Chi-restraints excluded: chain Y residue 140 THR Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 144 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 210 SER Chi-restraints excluded: chain Y residue 226 SER Chi-restraints excluded: chain Y residue 244 LEU Chi-restraints excluded: chain Y residue 266 VAL Chi-restraints excluded: chain Y residue 280 ILE Chi-restraints excluded: chain Y residue 336 ASP Chi-restraints excluded: chain Y residue 342 THR Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 364 ILE Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 385 THR Chi-restraints excluded: chain Y residue 398 SER Chi-restraints excluded: chain Y residue 402 VAL Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 144 THR Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 189 ARG Chi-restraints excluded: chain Z residue 210 SER Chi-restraints excluded: chain Z residue 226 SER Chi-restraints excluded: chain Z residue 244 LEU Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 ILE Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 380 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 402 VAL Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 166 LEU Chi-restraints excluded: chain 0 residue 198 VAL Chi-restraints excluded: chain 0 residue 226 SER Chi-restraints excluded: chain 0 residue 244 LEU Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 336 ASP Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 0 residue 398 SER Chi-restraints excluded: chain 0 residue 402 VAL Chi-restraints excluded: chain 0 residue 438 VAL Chi-restraints excluded: chain 1 residue 144 THR Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 210 SER Chi-restraints excluded: chain 1 residue 226 SER Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 364 ILE Chi-restraints excluded: chain 1 residue 385 THR Chi-restraints excluded: chain 1 residue 402 VAL Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 140 THR Chi-restraints excluded: chain 2 residue 177 THR Chi-restraints excluded: chain 2 residue 210 SER Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 226 SER Chi-restraints excluded: chain 2 residue 244 LEU Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 364 ILE Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 385 THR Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 2 residue 438 VAL Chi-restraints excluded: chain 3 residue 140 THR Chi-restraints excluded: chain 3 residue 141 SER Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 149 THR Chi-restraints excluded: chain 3 residue 210 SER Chi-restraints excluded: chain 3 residue 226 SER Chi-restraints excluded: chain 3 residue 244 LEU Chi-restraints excluded: chain 3 residue 266 VAL Chi-restraints excluded: chain 3 residue 280 ILE Chi-restraints excluded: chain 3 residue 336 ASP Chi-restraints excluded: chain 3 residue 342 THR Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 358 THR Chi-restraints excluded: chain 3 residue 364 ILE Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 385 THR Chi-restraints excluded: chain 3 residue 398 SER Chi-restraints excluded: chain 3 residue 402 VAL Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 144 THR Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 210 SER Chi-restraints excluded: chain 4 residue 226 SER Chi-restraints excluded: chain 4 residue 244 LEU Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 364 ILE Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 380 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 198 VAL Chi-restraints excluded: chain 5 residue 226 SER Chi-restraints excluded: chain 5 residue 244 LEU Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 336 ASP Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 5 residue 398 SER Chi-restraints excluded: chain 5 residue 402 VAL Chi-restraints excluded: chain 5 residue 438 VAL Chi-restraints excluded: chain 6 residue 144 THR Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 226 SER Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 385 THR Chi-restraints excluded: chain 6 residue 402 VAL Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 144 THR Chi-restraints excluded: chain 7 residue 177 THR Chi-restraints excluded: chain 7 residue 210 SER Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 226 SER Chi-restraints excluded: chain 7 residue 316 THR Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 364 ILE Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 385 THR Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 7 residue 438 VAL Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 141 SER Chi-restraints excluded: chain 8 residue 144 THR Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 149 THR Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 177 THR Chi-restraints excluded: chain 8 residue 210 SER Chi-restraints excluded: chain 8 residue 226 SER Chi-restraints excluded: chain 8 residue 244 LEU Chi-restraints excluded: chain 8 residue 266 VAL Chi-restraints excluded: chain 8 residue 280 ILE Chi-restraints excluded: chain 8 residue 336 ASP Chi-restraints excluded: chain 8 residue 342 THR Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 358 THR Chi-restraints excluded: chain 8 residue 364 ILE Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 385 THR Chi-restraints excluded: chain 8 residue 398 SER Chi-restraints excluded: chain 8 residue 402 VAL Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 144 THR Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 210 SER Chi-restraints excluded: chain 9 residue 226 SER Chi-restraints excluded: chain 9 residue 244 LEU Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 364 ILE Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 380 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 402 VAL Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 166 LEU Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 226 SER Chi-restraints excluded: chain a residue 244 LEU Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 289 THR Chi-restraints excluded: chain a residue 336 ASP Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain a residue 398 SER Chi-restraints excluded: chain a residue 402 VAL Chi-restraints excluded: chain a residue 438 VAL Chi-restraints excluded: chain b residue 144 THR Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 364 ILE Chi-restraints excluded: chain b residue 385 THR Chi-restraints excluded: chain b residue 402 VAL Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 140 THR Chi-restraints excluded: chain c residue 144 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain c residue 210 SER Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 226 SER Chi-restraints excluded: chain c residue 244 LEU Chi-restraints excluded: chain c residue 316 THR Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 364 ILE Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 385 THR Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain c residue 438 VAL Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain d residue 141 SER Chi-restraints excluded: chain d residue 144 THR Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 177 THR Chi-restraints excluded: chain d residue 210 SER Chi-restraints excluded: chain d residue 226 SER Chi-restraints excluded: chain d residue 244 LEU Chi-restraints excluded: chain d residue 266 VAL Chi-restraints excluded: chain d residue 280 ILE Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 342 THR Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 358 THR Chi-restraints excluded: chain d residue 364 ILE Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 385 THR Chi-restraints excluded: chain d residue 398 SER Chi-restraints excluded: chain d residue 402 VAL Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 144 THR Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 210 SER Chi-restraints excluded: chain e residue 226 SER Chi-restraints excluded: chain e residue 244 LEU Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 364 ILE Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 380 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 402 VAL Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain f residue 198 VAL Chi-restraints excluded: chain f residue 226 SER Chi-restraints excluded: chain f residue 244 LEU Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 336 ASP Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain f residue 398 SER Chi-restraints excluded: chain f residue 402 VAL Chi-restraints excluded: chain f residue 438 VAL Chi-restraints excluded: chain g residue 144 THR Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 210 SER Chi-restraints excluded: chain g residue 226 SER Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 364 ILE Chi-restraints excluded: chain g residue 385 THR Chi-restraints excluded: chain g residue 402 VAL Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 140 THR Chi-restraints excluded: chain h residue 144 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 210 SER Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 226 SER Chi-restraints excluded: chain h residue 316 THR Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 385 THR Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain h residue 438 VAL Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain i residue 141 SER Chi-restraints excluded: chain i residue 144 THR Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 210 SER Chi-restraints excluded: chain i residue 226 SER Chi-restraints excluded: chain i residue 244 LEU Chi-restraints excluded: chain i residue 266 VAL Chi-restraints excluded: chain i residue 280 ILE Chi-restraints excluded: chain i residue 336 ASP Chi-restraints excluded: chain i residue 342 THR Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 358 THR Chi-restraints excluded: chain i residue 364 ILE Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 385 THR Chi-restraints excluded: chain i residue 398 SER Chi-restraints excluded: chain i residue 402 VAL Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 144 THR Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 210 SER Chi-restraints excluded: chain j residue 226 SER Chi-restraints excluded: chain j residue 244 LEU Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 364 ILE Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 380 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 402 VAL Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 166 LEU Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 226 SER Chi-restraints excluded: chain k residue 244 LEU Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 336 ASP Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain k residue 398 SER Chi-restraints excluded: chain k residue 402 VAL Chi-restraints excluded: chain k residue 438 VAL Chi-restraints excluded: chain l residue 144 THR Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 226 SER Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 364 ILE Chi-restraints excluded: chain l residue 385 THR Chi-restraints excluded: chain l residue 402 VAL Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 177 THR Chi-restraints excluded: chain m residue 210 SER Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 226 SER Chi-restraints excluded: chain m residue 244 LEU Chi-restraints excluded: chain m residue 316 THR Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 364 ILE Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 385 THR Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain m residue 438 VAL Chi-restraints excluded: chain n residue 140 THR Chi-restraints excluded: chain n residue 141 SER Chi-restraints excluded: chain n residue 144 THR Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 149 THR Chi-restraints excluded: chain n residue 210 SER Chi-restraints excluded: chain n residue 226 SER Chi-restraints excluded: chain n residue 244 LEU Chi-restraints excluded: chain n residue 266 VAL Chi-restraints excluded: chain n residue 280 ILE Chi-restraints excluded: chain n residue 336 ASP Chi-restraints excluded: chain n residue 342 THR Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 358 THR Chi-restraints excluded: chain n residue 364 ILE Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 385 THR Chi-restraints excluded: chain n residue 398 SER Chi-restraints excluded: chain n residue 402 VAL Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 144 THR Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 210 SER Chi-restraints excluded: chain o residue 226 SER Chi-restraints excluded: chain o residue 244 LEU Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 364 ILE Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 380 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 402 VAL Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 198 VAL Chi-restraints excluded: chain p residue 226 SER Chi-restraints excluded: chain p residue 244 LEU Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 289 THR Chi-restraints excluded: chain p residue 336 ASP Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain p residue 398 SER Chi-restraints excluded: chain p residue 402 VAL Chi-restraints excluded: chain p residue 438 VAL Chi-restraints excluded: chain q residue 144 THR Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 226 SER Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 364 ILE Chi-restraints excluded: chain q residue 385 THR Chi-restraints excluded: chain q residue 402 VAL Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 144 THR Chi-restraints excluded: chain r residue 177 THR Chi-restraints excluded: chain r residue 210 SER Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 244 LEU Chi-restraints excluded: chain r residue 316 THR Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 364 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 385 THR Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain r residue 438 VAL Chi-restraints excluded: chain s residue 140 THR Chi-restraints excluded: chain s residue 141 SER Chi-restraints excluded: chain s residue 144 THR Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 149 THR Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 210 SER Chi-restraints excluded: chain s residue 226 SER Chi-restraints excluded: chain s residue 244 LEU Chi-restraints excluded: chain s residue 266 VAL Chi-restraints excluded: chain s residue 280 ILE Chi-restraints excluded: chain s residue 336 ASP Chi-restraints excluded: chain s residue 342 THR Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 358 THR Chi-restraints excluded: chain s residue 364 ILE Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 385 THR Chi-restraints excluded: chain s residue 398 SER Chi-restraints excluded: chain s residue 402 VAL Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 144 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 210 SER Chi-restraints excluded: chain t residue 226 SER Chi-restraints excluded: chain t residue 244 LEU Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 364 ILE Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 402 VAL Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 198 VAL Chi-restraints excluded: chain u residue 226 SER Chi-restraints excluded: chain u residue 244 LEU Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain u residue 336 ASP Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain u residue 398 SER Chi-restraints excluded: chain u residue 402 VAL Chi-restraints excluded: chain u residue 438 VAL Chi-restraints excluded: chain v residue 144 THR Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 226 SER Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 364 ILE Chi-restraints excluded: chain v residue 385 THR Chi-restraints excluded: chain v residue 402 VAL Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 140 THR Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain w residue 210 SER Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 226 SER Chi-restraints excluded: chain w residue 244 LEU Chi-restraints excluded: chain w residue 316 THR Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 385 THR Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain x residue 140 THR Chi-restraints excluded: chain x residue 141 SER Chi-restraints excluded: chain x residue 144 THR Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 149 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 210 SER Chi-restraints excluded: chain x residue 226 SER Chi-restraints excluded: chain x residue 244 LEU Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 ILE Chi-restraints excluded: chain x residue 336 ASP Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 358 THR Chi-restraints excluded: chain x residue 364 ILE Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 385 THR Chi-restraints excluded: chain x residue 398 SER Chi-restraints excluded: chain x residue 402 VAL Chi-restraints excluded: chain x residue 438 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1132 optimal weight: 7.9990 chunk 1823 optimal weight: 9.9990 chunk 1113 optimal weight: 8.9990 chunk 865 optimal weight: 9.9990 chunk 1267 optimal weight: 7.9990 chunk 1912 optimal weight: 7.9990 chunk 1760 optimal weight: 10.0000 chunk 1523 optimal weight: 9.9990 chunk 158 optimal weight: 10.0000 chunk 1176 optimal weight: 7.9990 chunk 933 optimal weight: 9.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 ASN ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 329 HIS ** E 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 225 ASN ** F 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 329 HIS ** J 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 225 ASN ** K 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 329 HIS ** O 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 225 ASN ** P 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 329 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 ** V 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 171 ASN W 329 HIS X 329 HIS ** Y 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 225 ASN ** Z 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 329 HIS ** 0 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 171 ASN 1 329 HIS 2 329 HIS ** 3 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 225 ASN ** 4 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 171 ASN 6 329 HIS ** 8 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 225 ASN ** 9 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 329 HIS ** a 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 171 ASN b 329 HIS c 329 HIS ** d 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 225 ASN ** e 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 329 HIS h 329 HIS ** i 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 225 ASN ** j 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 329 HIS m 329 HIS ** n 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 225 ASN ** o 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 329 HIS r 329 HIS ** s 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 225 ASN ** t 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 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: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8835 moved from start: 0.2704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.048 150960 Z= 0.680 Angle : 0.762 10.467 206100 Z= 0.395 Chirality : 0.049 0.152 24360 Planarity : 0.005 0.051 26880 Dihedral : 5.339 19.222 21540 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 9.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.25 % Favored : 88.75 % Rotamer: Outliers : 6.46 % Allowed : 22.70 % Favored : 70.84 % 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: -2.66 (0.06), residues: 19320 helix: -3.53 (0.08), residues: 2040 sheet: -0.99 (0.07), residues: 5460 loop : -1.87 (0.05), residues: 11820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP S 212 HIS 0.006 0.002 HIS J 252 PHE 0.016 0.002 PHE a 349 TYR 0.029 0.002 TYR v 288 ARG 0.011 0.001 ARG t 189 ********************** 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 1914 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1050 poor density : 864 time to evaluate : 13.168 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 301 ASP cc_start: 0.8078 (m-30) cc_final: 0.7696 (m-30) REVERT: C 301 ASP cc_start: 0.8101 (m-30) cc_final: 0.7704 (m-30) REVERT: C 411 LYS cc_start: 0.9161 (ttpp) cc_final: 0.8796 (ttpp) REVERT: D 244 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9253 (pt) REVERT: D 351 LYS cc_start: 0.8893 (mppt) cc_final: 0.8565 (mmmm) REVERT: D 423 LYS cc_start: 0.8785 (mttm) cc_final: 0.8535 (mtpt) REVERT: E 411 LYS cc_start: 0.8953 (tttt) cc_final: 0.8489 (ttpp) REVERT: F 301 ASP cc_start: 0.8086 (m-30) cc_final: 0.7703 (m-30) REVERT: H 301 ASP cc_start: 0.8099 (m-30) cc_final: 0.7701 (m-30) REVERT: H 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8797 (ttpp) REVERT: I 244 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9252 (pt) REVERT: I 351 LYS cc_start: 0.8890 (mppt) cc_final: 0.8563 (mmmm) REVERT: I 423 LYS cc_start: 0.8783 (mttm) cc_final: 0.8536 (mtpt) REVERT: J 411 LYS cc_start: 0.8959 (tttt) cc_final: 0.8493 (ttpp) REVERT: K 301 ASP cc_start: 0.8075 (m-30) cc_final: 0.7687 (m-30) REVERT: M 301 ASP cc_start: 0.8099 (m-30) cc_final: 0.7705 (m-30) REVERT: M 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8796 (ttpp) REVERT: N 351 LYS cc_start: 0.8892 (mppt) cc_final: 0.8564 (mmmm) REVERT: N 423 LYS cc_start: 0.8785 (mttm) cc_final: 0.8537 (mtpt) REVERT: O 411 LYS cc_start: 0.9085 (tttt) cc_final: 0.8625 (ttpp) REVERT: P 301 ASP cc_start: 0.8076 (m-30) cc_final: 0.7692 (m-30) REVERT: R 301 ASP cc_start: 0.8087 (m-30) cc_final: 0.7689 (m-30) REVERT: R 411 LYS cc_start: 0.9162 (ttpp) cc_final: 0.8799 (ttpp) REVERT: S 244 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9253 (pt) REVERT: S 351 LYS cc_start: 0.8892 (mppt) cc_final: 0.8564 (mmmm) REVERT: S 423 LYS cc_start: 0.8780 (mttm) cc_final: 0.8551 (mtpt) REVERT: T 166 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.9014 (pp) REVERT: T 411 LYS cc_start: 0.8962 (tttt) cc_final: 0.8498 (ttpp) REVERT: U 301 ASP cc_start: 0.8075 (m-30) cc_final: 0.7688 (m-30) REVERT: W 171 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8737 (m-40) REVERT: W 301 ASP cc_start: 0.8099 (m-30) cc_final: 0.7702 (m-30) REVERT: W 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8796 (ttpp) REVERT: X 244 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9252 (pt) REVERT: X 351 LYS cc_start: 0.8892 (mppt) cc_final: 0.8565 (mmmm) REVERT: X 423 LYS cc_start: 0.8783 (mttm) cc_final: 0.8535 (mtpt) REVERT: Y 166 LEU cc_start: 0.9342 (OUTLIER) cc_final: 0.9018 (pp) REVERT: Y 411 LYS cc_start: 0.8954 (tttt) cc_final: 0.8492 (ttpp) REVERT: Z 301 ASP cc_start: 0.8085 (m-30) cc_final: 0.7701 (m-30) REVERT: 1 171 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8738 (m-40) REVERT: 1 301 ASP cc_start: 0.8099 (m-30) cc_final: 0.7703 (m-30) REVERT: 1 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8795 (ttpp) REVERT: 2 244 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9254 (pt) REVERT: 2 351 LYS cc_start: 0.8891 (mppt) cc_final: 0.8564 (mmmm) REVERT: 2 423 LYS cc_start: 0.8783 (mttm) cc_final: 0.8534 (mtpt) REVERT: 3 411 LYS cc_start: 0.8957 (tttt) cc_final: 0.8492 (ttpp) REVERT: 4 301 ASP cc_start: 0.8075 (m-30) cc_final: 0.7689 (m-30) REVERT: 6 171 ASN cc_start: 0.9097 (OUTLIER) cc_final: 0.8737 (m-40) REVERT: 6 301 ASP cc_start: 0.8089 (m-30) cc_final: 0.7694 (m-30) REVERT: 6 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8797 (ttpp) REVERT: 7 351 LYS cc_start: 0.8895 (mppt) cc_final: 0.8567 (mmmm) REVERT: 7 423 LYS cc_start: 0.8780 (mttm) cc_final: 0.8552 (mtpt) REVERT: 8 166 LEU cc_start: 0.9341 (OUTLIER) cc_final: 0.9012 (pp) REVERT: 8 411 LYS cc_start: 0.8959 (tttt) cc_final: 0.8495 (ttpp) REVERT: 9 301 ASP cc_start: 0.8079 (m-30) cc_final: 0.7693 (m-30) REVERT: b 171 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8739 (m-40) REVERT: b 301 ASP cc_start: 0.8089 (m-30) cc_final: 0.7692 (m-30) REVERT: b 411 LYS cc_start: 0.9158 (ttpp) cc_final: 0.8794 (ttpp) REVERT: c 244 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9253 (pt) REVERT: c 351 LYS cc_start: 0.8887 (mppt) cc_final: 0.8561 (mmmm) REVERT: c 423 LYS cc_start: 0.8784 (mttm) cc_final: 0.8536 (mtpt) REVERT: d 166 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.9019 (pp) REVERT: d 411 LYS cc_start: 0.9086 (tttt) cc_final: 0.8627 (ttpp) REVERT: e 301 ASP cc_start: 0.8075 (m-30) cc_final: 0.7690 (m-30) REVERT: g 301 ASP cc_start: 0.8098 (m-30) cc_final: 0.7700 (m-30) REVERT: g 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8798 (ttpp) REVERT: h 351 LYS cc_start: 0.8896 (mppt) cc_final: 0.8566 (mmmm) REVERT: h 423 LYS cc_start: 0.8780 (mttm) cc_final: 0.8551 (mtpt) REVERT: i 411 LYS cc_start: 0.9089 (tttt) cc_final: 0.8627 (ttpp) REVERT: j 301 ASP cc_start: 0.8067 (m-30) cc_final: 0.7683 (m-30) REVERT: l 301 ASP cc_start: 0.8097 (m-30) cc_final: 0.7701 (m-30) REVERT: l 411 LYS cc_start: 0.9163 (ttpp) cc_final: 0.8800 (ttpp) REVERT: m 244 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9254 (pt) REVERT: m 351 LYS cc_start: 0.8891 (mppt) cc_final: 0.8565 (mmmm) REVERT: m 423 LYS cc_start: 0.8784 (mttm) cc_final: 0.8537 (mtpt) REVERT: n 411 LYS cc_start: 0.9085 (tttt) cc_final: 0.8623 (ttpp) REVERT: o 301 ASP cc_start: 0.8077 (m-30) cc_final: 0.7691 (m-30) REVERT: q 301 ASP cc_start: 0.8091 (m-30) cc_final: 0.7695 (m-30) REVERT: q 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8798 (ttpp) REVERT: r 244 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9254 (pt) REVERT: r 351 LYS cc_start: 0.8892 (mppt) cc_final: 0.8566 (mmmm) REVERT: r 423 LYS cc_start: 0.8784 (mttm) cc_final: 0.8536 (mtpt) REVERT: s 166 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.9016 (pp) REVERT: s 411 LYS cc_start: 0.8958 (tttt) cc_final: 0.8496 (ttpp) REVERT: t 301 ASP cc_start: 0.8074 (m-30) cc_final: 0.7690 (m-30) REVERT: v 301 ASP cc_start: 0.8099 (m-30) cc_final: 0.7705 (m-30) REVERT: v 411 LYS cc_start: 0.9157 (ttpp) cc_final: 0.8795 (ttpp) REVERT: w 244 LEU cc_start: 0.9481 (OUTLIER) cc_final: 0.9253 (pt) REVERT: w 351 LYS cc_start: 0.8890 (mppt) cc_final: 0.8564 (mmmm) REVERT: w 423 LYS cc_start: 0.8786 (mttm) cc_final: 0.8534 (mtpt) REVERT: x 411 LYS cc_start: 0.8955 (tttt) cc_final: 0.8490 (ttpp) outliers start: 1050 outliers final: 955 residues processed: 1847 average time/residue: 1.1186 time to fit residues: 3775.2881 Evaluate side-chains 1755 residues out of total 16260 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 973 poor density : 782 time to evaluate : 11.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 210 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 266 VAL Chi-restraints excluded: chain A residue 342 THR Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 388 ILE Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 438 VAL Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 226 SER Chi-restraints excluded: chain B residue 245 VAL Chi-restraints excluded: chain B residue 280 ILE Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 343 THR Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 438 VAL Chi-restraints excluded: chain C residue 144 THR Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 166 LEU Chi-restraints excluded: chain C residue 168 ASP Chi-restraints excluded: chain C residue 210 SER Chi-restraints excluded: chain C residue 226 SER Chi-restraints excluded: chain C residue 342 THR Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain C residue 364 ILE Chi-restraints excluded: chain C residue 385 THR Chi-restraints excluded: chain C residue 402 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain D residue 140 THR Chi-restraints excluded: chain D residue 144 THR Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 177 THR Chi-restraints excluded: chain D residue 210 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 244 LEU Chi-restraints excluded: chain D residue 255 ASN Chi-restraints excluded: chain D residue 280 ILE Chi-restraints excluded: chain D residue 316 THR Chi-restraints excluded: chain D residue 342 THR Chi-restraints excluded: chain D residue 343 THR Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 375 LEU Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 388 ILE Chi-restraints excluded: chain D residue 438 VAL Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 177 THR Chi-restraints excluded: chain E residue 210 SER Chi-restraints excluded: chain E residue 226 SER Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 280 ILE Chi-restraints excluded: chain E residue 336 ASP Chi-restraints excluded: chain E residue 343 THR Chi-restraints excluded: chain E residue 364 ILE Chi-restraints excluded: chain E residue 375 LEU Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 402 VAL Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain F residue 144 THR Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 168 ASP Chi-restraints excluded: chain F residue 189 ARG Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain F residue 226 SER Chi-restraints excluded: chain F residue 244 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 280 ILE Chi-restraints excluded: chain F residue 342 THR Chi-restraints excluded: chain F residue 343 THR Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 ILE Chi-restraints excluded: chain F residue 375 LEU Chi-restraints excluded: chain F residue 379 LEU Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 388 ILE Chi-restraints excluded: chain F residue 398 SER Chi-restraints excluded: chain F residue 402 VAL Chi-restraints excluded: chain F residue 438 VAL Chi-restraints excluded: chain G residue 168 ASP Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 189 ARG Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 226 SER Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 280 ILE Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 342 THR Chi-restraints excluded: chain G residue 343 THR Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 438 VAL Chi-restraints excluded: chain H residue 144 THR Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 166 LEU Chi-restraints excluded: chain H residue 168 ASP Chi-restraints excluded: chain H residue 210 SER Chi-restraints excluded: chain H residue 226 SER Chi-restraints excluded: chain H residue 342 THR Chi-restraints excluded: chain H residue 343 THR Chi-restraints excluded: chain H residue 364 ILE Chi-restraints excluded: chain H residue 385 THR Chi-restraints excluded: chain H residue 402 VAL Chi-restraints excluded: chain H residue 438 VAL Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 168 ASP Chi-restraints excluded: chain I residue 177 THR Chi-restraints excluded: chain I residue 210 SER Chi-restraints excluded: chain I residue 215 THR Chi-restraints excluded: chain I residue 226 SER Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 255 ASN Chi-restraints excluded: chain I residue 280 ILE Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 342 THR Chi-restraints excluded: chain I residue 343 THR Chi-restraints excluded: chain I residue 364 ILE Chi-restraints excluded: chain I residue 375 LEU Chi-restraints excluded: chain I residue 385 THR Chi-restraints excluded: chain I residue 388 ILE Chi-restraints excluded: chain I residue 438 VAL Chi-restraints excluded: chain J residue 140 THR Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 144 THR Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 177 THR Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain J residue 226 SER Chi-restraints excluded: chain J residue 244 LEU Chi-restraints excluded: chain J residue 280 ILE Chi-restraints excluded: chain J residue 336 ASP Chi-restraints excluded: chain J residue 343 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 398 SER Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain K residue 144 THR Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 226 SER Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 245 VAL Chi-restraints excluded: chain K residue 266 VAL Chi-restraints excluded: chain K residue 342 THR Chi-restraints excluded: chain K residue 343 THR Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 ILE Chi-restraints excluded: chain K residue 375 LEU Chi-restraints excluded: chain K residue 379 LEU Chi-restraints excluded: chain K residue 380 LEU Chi-restraints excluded: chain K residue 388 ILE Chi-restraints excluded: chain K residue 398 SER Chi-restraints excluded: chain K residue 402 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain L residue 198 VAL Chi-restraints excluded: chain L residue 226 SER Chi-restraints excluded: chain L residue 245 VAL Chi-restraints excluded: chain L residue 280 ILE Chi-restraints excluded: chain L residue 289 THR Chi-restraints excluded: chain L residue 336 ASP Chi-restraints excluded: chain L residue 342 THR Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 398 SER Chi-restraints excluded: chain L residue 402 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain M residue 144 THR Chi-restraints excluded: chain M residue 147 VAL Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 168 ASP Chi-restraints excluded: chain M residue 210 SER Chi-restraints excluded: chain M residue 226 SER Chi-restraints excluded: chain M residue 342 THR Chi-restraints excluded: chain M residue 343 THR Chi-restraints excluded: chain M residue 364 ILE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 402 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain N residue 140 THR Chi-restraints excluded: chain N residue 144 THR Chi-restraints excluded: chain N residue 168 ASP Chi-restraints excluded: chain N residue 177 THR Chi-restraints excluded: chain N residue 210 SER Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain N residue 226 SER Chi-restraints excluded: chain N residue 255 ASN Chi-restraints excluded: chain N residue 280 ILE Chi-restraints excluded: chain N residue 316 THR Chi-restraints excluded: chain N residue 342 THR Chi-restraints excluded: chain N residue 343 THR Chi-restraints excluded: chain N residue 364 ILE Chi-restraints excluded: chain N residue 375 LEU Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 388 ILE Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain O residue 140 THR Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 144 THR Chi-restraints excluded: chain O residue 147 VAL Chi-restraints excluded: chain O residue 149 THR Chi-restraints excluded: chain O residue 177 THR Chi-restraints excluded: chain O residue 210 SER Chi-restraints excluded: chain O residue 226 SER Chi-restraints excluded: chain O residue 244 LEU Chi-restraints excluded: chain O residue 280 ILE Chi-restraints excluded: chain O residue 336 ASP Chi-restraints excluded: chain O residue 343 THR Chi-restraints excluded: chain O residue 364 ILE Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 385 THR Chi-restraints excluded: chain O residue 398 SER Chi-restraints excluded: chain O residue 402 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain P residue 131 ILE Chi-restraints excluded: chain P residue 144 THR Chi-restraints excluded: chain P residue 147 VAL Chi-restraints excluded: chain P residue 168 ASP Chi-restraints excluded: chain P residue 210 SER Chi-restraints excluded: chain P residue 226 SER Chi-restraints excluded: chain P residue 244 LEU Chi-restraints excluded: chain P residue 245 VAL Chi-restraints excluded: chain P residue 266 VAL Chi-restraints excluded: chain P residue 342 THR Chi-restraints excluded: chain P residue 343 THR Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 364 ILE Chi-restraints excluded: chain P residue 375 LEU Chi-restraints excluded: chain P residue 379 LEU Chi-restraints excluded: chain P residue 380 LEU Chi-restraints excluded: chain P residue 388 ILE Chi-restraints excluded: chain P residue 398 SER Chi-restraints excluded: chain P residue 402 VAL Chi-restraints excluded: chain P residue 438 VAL Chi-restraints excluded: chain Q residue 168 ASP Chi-restraints excluded: chain Q residue 177 THR Chi-restraints excluded: chain Q residue 189 ARG Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 226 SER Chi-restraints excluded: chain Q residue 245 VAL Chi-restraints excluded: chain Q residue 280 ILE Chi-restraints excluded: chain Q residue 289 THR Chi-restraints excluded: chain Q residue 336 ASP Chi-restraints excluded: chain Q residue 342 THR Chi-restraints excluded: chain Q residue 343 THR Chi-restraints excluded: chain Q residue 398 SER Chi-restraints excluded: chain Q residue 402 VAL Chi-restraints excluded: chain Q residue 438 VAL Chi-restraints excluded: chain R residue 144 THR Chi-restraints excluded: chain R residue 147 VAL Chi-restraints excluded: chain R residue 166 LEU Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 210 SER Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 342 THR Chi-restraints excluded: chain R residue 343 THR Chi-restraints excluded: chain R residue 364 ILE Chi-restraints excluded: chain R residue 385 THR Chi-restraints excluded: chain R residue 402 VAL Chi-restraints excluded: chain R residue 438 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 144 THR Chi-restraints excluded: chain S residue 168 ASP Chi-restraints excluded: chain S residue 177 THR Chi-restraints excluded: chain S residue 210 SER Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 226 SER Chi-restraints excluded: chain S residue 244 LEU Chi-restraints excluded: chain S residue 255 ASN Chi-restraints excluded: chain S residue 280 ILE Chi-restraints excluded: chain S residue 316 THR Chi-restraints excluded: chain S residue 342 THR Chi-restraints excluded: chain S residue 343 THR Chi-restraints excluded: chain S residue 364 ILE Chi-restraints excluded: chain S residue 375 LEU Chi-restraints excluded: chain S residue 385 THR Chi-restraints excluded: chain S residue 388 ILE Chi-restraints excluded: chain S residue 438 VAL Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 149 THR Chi-restraints excluded: chain T residue 166 LEU Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 210 SER Chi-restraints excluded: chain T residue 226 SER Chi-restraints excluded: chain T residue 244 LEU Chi-restraints excluded: chain T residue 280 ILE Chi-restraints excluded: chain T residue 336 ASP Chi-restraints excluded: chain T residue 343 THR Chi-restraints excluded: chain T residue 364 ILE Chi-restraints excluded: chain T residue 375 LEU Chi-restraints excluded: chain T residue 385 THR Chi-restraints excluded: chain T residue 398 SER Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 438 VAL Chi-restraints excluded: chain U residue 131 ILE Chi-restraints excluded: chain U residue 144 THR Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain U residue 210 SER Chi-restraints excluded: chain U residue 226 SER Chi-restraints excluded: chain U residue 244 LEU Chi-restraints excluded: chain U residue 245 VAL Chi-restraints excluded: chain U residue 266 VAL Chi-restraints excluded: chain U residue 280 ILE Chi-restraints excluded: chain U residue 342 THR Chi-restraints excluded: chain U residue 343 THR Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 364 ILE Chi-restraints excluded: chain U residue 375 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 380 LEU Chi-restraints excluded: chain U residue 388 ILE Chi-restraints excluded: chain U residue 398 SER Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 438 VAL Chi-restraints excluded: chain V residue 168 ASP Chi-restraints excluded: chain V residue 177 THR Chi-restraints excluded: chain V residue 198 VAL Chi-restraints excluded: chain V residue 226 SER Chi-restraints excluded: chain V residue 245 VAL Chi-restraints excluded: chain V residue 280 ILE Chi-restraints excluded: chain V residue 336 ASP Chi-restraints excluded: chain V residue 342 THR Chi-restraints excluded: chain V residue 343 THR Chi-restraints excluded: chain V residue 398 SER Chi-restraints excluded: chain V residue 402 VAL Chi-restraints excluded: chain V residue 438 VAL Chi-restraints excluded: chain W residue 144 THR Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 166 LEU Chi-restraints excluded: chain W residue 168 ASP Chi-restraints excluded: chain W residue 171 ASN Chi-restraints excluded: chain W residue 210 SER Chi-restraints excluded: chain W residue 226 SER Chi-restraints excluded: chain W residue 342 THR Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 385 THR Chi-restraints excluded: chain W residue 402 VAL Chi-restraints excluded: chain W residue 438 VAL Chi-restraints excluded: chain X residue 140 THR Chi-restraints excluded: chain X residue 144 THR Chi-restraints excluded: chain X residue 168 ASP Chi-restraints excluded: chain X residue 177 THR Chi-restraints excluded: chain X residue 210 SER Chi-restraints excluded: chain X residue 215 THR Chi-restraints excluded: chain X residue 226 SER Chi-restraints excluded: chain X residue 244 LEU Chi-restraints excluded: chain X residue 255 ASN Chi-restraints excluded: chain X residue 280 ILE Chi-restraints excluded: chain X residue 316 THR Chi-restraints excluded: chain X residue 342 THR Chi-restraints excluded: chain X residue 343 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 375 LEU Chi-restraints excluded: chain X residue 385 THR Chi-restraints excluded: chain X residue 388 ILE Chi-restraints excluded: chain X residue 438 VAL Chi-restraints excluded: chain Y residue 140 THR Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 144 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Y residue 177 THR Chi-restraints excluded: chain Y residue 210 SER Chi-restraints excluded: chain Y residue 226 SER Chi-restraints excluded: chain Y residue 244 LEU Chi-restraints excluded: chain Y residue 280 ILE Chi-restraints excluded: chain Y residue 336 ASP Chi-restraints excluded: chain Y residue 343 THR Chi-restraints excluded: chain Y residue 364 ILE Chi-restraints excluded: chain Y residue 375 LEU Chi-restraints excluded: chain Y residue 385 THR Chi-restraints excluded: chain Y residue 398 SER Chi-restraints excluded: chain Y residue 402 VAL Chi-restraints excluded: chain Y residue 438 VAL Chi-restraints excluded: chain Z residue 144 THR Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 189 ARG Chi-restraints excluded: chain Z residue 210 SER Chi-restraints excluded: chain Z residue 226 SER Chi-restraints excluded: chain Z residue 244 LEU Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 266 VAL Chi-restraints excluded: chain Z residue 280 ILE Chi-restraints excluded: chain Z residue 342 THR Chi-restraints excluded: chain Z residue 343 THR Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 ILE Chi-restraints excluded: chain Z residue 375 LEU Chi-restraints excluded: chain Z residue 379 LEU Chi-restraints excluded: chain Z residue 380 LEU Chi-restraints excluded: chain Z residue 388 ILE Chi-restraints excluded: chain Z residue 398 SER Chi-restraints excluded: chain Z residue 402 VAL Chi-restraints excluded: chain Z residue 438 VAL Chi-restraints excluded: chain 0 residue 168 ASP Chi-restraints excluded: chain 0 residue 177 THR Chi-restraints excluded: chain 0 residue 198 VAL Chi-restraints excluded: chain 0 residue 226 SER Chi-restraints excluded: chain 0 residue 245 VAL Chi-restraints excluded: chain 0 residue 280 ILE Chi-restraints excluded: chain 0 residue 336 ASP Chi-restraints excluded: chain 0 residue 342 THR Chi-restraints excluded: chain 0 residue 343 THR Chi-restraints excluded: chain 0 residue 398 SER Chi-restraints excluded: chain 0 residue 402 VAL Chi-restraints excluded: chain 0 residue 438 VAL Chi-restraints excluded: chain 1 residue 144 THR Chi-restraints excluded: chain 1 residue 147 VAL Chi-restraints excluded: chain 1 residue 166 LEU Chi-restraints excluded: chain 1 residue 168 ASP Chi-restraints excluded: chain 1 residue 171 ASN Chi-restraints excluded: chain 1 residue 210 SER Chi-restraints excluded: chain 1 residue 226 SER Chi-restraints excluded: chain 1 residue 342 THR Chi-restraints excluded: chain 1 residue 343 THR Chi-restraints excluded: chain 1 residue 364 ILE Chi-restraints excluded: chain 1 residue 385 THR Chi-restraints excluded: chain 1 residue 402 VAL Chi-restraints excluded: chain 1 residue 438 VAL Chi-restraints excluded: chain 2 residue 140 THR Chi-restraints excluded: chain 2 residue 144 THR Chi-restraints excluded: chain 2 residue 168 ASP Chi-restraints excluded: chain 2 residue 177 THR Chi-restraints excluded: chain 2 residue 210 SER Chi-restraints excluded: chain 2 residue 215 THR Chi-restraints excluded: chain 2 residue 226 SER Chi-restraints excluded: chain 2 residue 244 LEU Chi-restraints excluded: chain 2 residue 255 ASN Chi-restraints excluded: chain 2 residue 280 ILE Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 342 THR Chi-restraints excluded: chain 2 residue 343 THR Chi-restraints excluded: chain 2 residue 364 ILE Chi-restraints excluded: chain 2 residue 375 LEU Chi-restraints excluded: chain 2 residue 385 THR Chi-restraints excluded: chain 2 residue 388 ILE Chi-restraints excluded: chain 2 residue 438 VAL Chi-restraints excluded: chain 3 residue 140 THR Chi-restraints excluded: chain 3 residue 141 SER Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 147 VAL Chi-restraints excluded: chain 3 residue 149 THR Chi-restraints excluded: chain 3 residue 177 THR Chi-restraints excluded: chain 3 residue 210 SER Chi-restraints excluded: chain 3 residue 226 SER Chi-restraints excluded: chain 3 residue 244 LEU Chi-restraints excluded: chain 3 residue 280 ILE Chi-restraints excluded: chain 3 residue 336 ASP Chi-restraints excluded: chain 3 residue 343 THR Chi-restraints excluded: chain 3 residue 364 ILE Chi-restraints excluded: chain 3 residue 375 LEU Chi-restraints excluded: chain 3 residue 385 THR Chi-restraints excluded: chain 3 residue 398 SER Chi-restraints excluded: chain 3 residue 402 VAL Chi-restraints excluded: chain 3 residue 438 VAL Chi-restraints excluded: chain 4 residue 144 THR Chi-restraints excluded: chain 4 residue 147 VAL Chi-restraints excluded: chain 4 residue 168 ASP Chi-restraints excluded: chain 4 residue 210 SER Chi-restraints excluded: chain 4 residue 226 SER Chi-restraints excluded: chain 4 residue 244 LEU Chi-restraints excluded: chain 4 residue 245 VAL Chi-restraints excluded: chain 4 residue 266 VAL Chi-restraints excluded: chain 4 residue 280 ILE Chi-restraints excluded: chain 4 residue 342 THR Chi-restraints excluded: chain 4 residue 343 THR Chi-restraints excluded: chain 4 residue 358 THR Chi-restraints excluded: chain 4 residue 364 ILE Chi-restraints excluded: chain 4 residue 375 LEU Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 380 LEU Chi-restraints excluded: chain 4 residue 388 ILE Chi-restraints excluded: chain 4 residue 398 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 438 VAL Chi-restraints excluded: chain 5 residue 168 ASP Chi-restraints excluded: chain 5 residue 177 THR Chi-restraints excluded: chain 5 residue 198 VAL Chi-restraints excluded: chain 5 residue 226 SER Chi-restraints excluded: chain 5 residue 245 VAL Chi-restraints excluded: chain 5 residue 280 ILE Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 336 ASP Chi-restraints excluded: chain 5 residue 342 THR Chi-restraints excluded: chain 5 residue 343 THR Chi-restraints excluded: chain 5 residue 398 SER Chi-restraints excluded: chain 5 residue 402 VAL Chi-restraints excluded: chain 5 residue 438 VAL Chi-restraints excluded: chain 6 residue 144 THR Chi-restraints excluded: chain 6 residue 147 VAL Chi-restraints excluded: chain 6 residue 166 LEU Chi-restraints excluded: chain 6 residue 168 ASP Chi-restraints excluded: chain 6 residue 171 ASN Chi-restraints excluded: chain 6 residue 210 SER Chi-restraints excluded: chain 6 residue 226 SER Chi-restraints excluded: chain 6 residue 342 THR Chi-restraints excluded: chain 6 residue 343 THR Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 385 THR Chi-restraints excluded: chain 6 residue 402 VAL Chi-restraints excluded: chain 6 residue 438 VAL Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 144 THR Chi-restraints excluded: chain 7 residue 168 ASP Chi-restraints excluded: chain 7 residue 177 THR Chi-restraints excluded: chain 7 residue 210 SER Chi-restraints excluded: chain 7 residue 215 THR Chi-restraints excluded: chain 7 residue 226 SER Chi-restraints excluded: chain 7 residue 255 ASN Chi-restraints excluded: chain 7 residue 280 ILE Chi-restraints excluded: chain 7 residue 316 THR Chi-restraints excluded: chain 7 residue 342 THR Chi-restraints excluded: chain 7 residue 343 THR Chi-restraints excluded: chain 7 residue 364 ILE Chi-restraints excluded: chain 7 residue 375 LEU Chi-restraints excluded: chain 7 residue 385 THR Chi-restraints excluded: chain 7 residue 388 ILE Chi-restraints excluded: chain 7 residue 438 VAL Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 141 SER Chi-restraints excluded: chain 8 residue 144 THR Chi-restraints excluded: chain 8 residue 147 VAL Chi-restraints excluded: chain 8 residue 149 THR Chi-restraints excluded: chain 8 residue 166 LEU Chi-restraints excluded: chain 8 residue 177 THR Chi-restraints excluded: chain 8 residue 210 SER Chi-restraints excluded: chain 8 residue 226 SER Chi-restraints excluded: chain 8 residue 244 LEU Chi-restraints excluded: chain 8 residue 280 ILE Chi-restraints excluded: chain 8 residue 336 ASP Chi-restraints excluded: chain 8 residue 343 THR Chi-restraints excluded: chain 8 residue 364 ILE Chi-restraints excluded: chain 8 residue 375 LEU Chi-restraints excluded: chain 8 residue 385 THR Chi-restraints excluded: chain 8 residue 398 SER Chi-restraints excluded: chain 8 residue 402 VAL Chi-restraints excluded: chain 8 residue 438 VAL Chi-restraints excluded: chain 9 residue 144 THR Chi-restraints excluded: chain 9 residue 147 VAL Chi-restraints excluded: chain 9 residue 168 ASP Chi-restraints excluded: chain 9 residue 210 SER Chi-restraints excluded: chain 9 residue 226 SER Chi-restraints excluded: chain 9 residue 244 LEU Chi-restraints excluded: chain 9 residue 245 VAL Chi-restraints excluded: chain 9 residue 266 VAL Chi-restraints excluded: chain 9 residue 280 ILE Chi-restraints excluded: chain 9 residue 342 THR Chi-restraints excluded: chain 9 residue 343 THR Chi-restraints excluded: chain 9 residue 358 THR Chi-restraints excluded: chain 9 residue 364 ILE Chi-restraints excluded: chain 9 residue 375 LEU Chi-restraints excluded: chain 9 residue 379 LEU Chi-restraints excluded: chain 9 residue 380 LEU Chi-restraints excluded: chain 9 residue 388 ILE Chi-restraints excluded: chain 9 residue 398 SER Chi-restraints excluded: chain 9 residue 402 VAL Chi-restraints excluded: chain 9 residue 438 VAL Chi-restraints excluded: chain a residue 168 ASP Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 226 SER Chi-restraints excluded: chain a residue 245 VAL Chi-restraints excluded: chain a residue 280 ILE Chi-restraints excluded: chain a residue 289 THR Chi-restraints excluded: chain a residue 336 ASP Chi-restraints excluded: chain a residue 342 THR Chi-restraints excluded: chain a residue 343 THR Chi-restraints excluded: chain a residue 398 SER Chi-restraints excluded: chain a residue 402 VAL Chi-restraints excluded: chain a residue 438 VAL Chi-restraints excluded: chain b residue 144 THR Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 166 LEU Chi-restraints excluded: chain b residue 168 ASP Chi-restraints excluded: chain b residue 171 ASN Chi-restraints excluded: chain b residue 210 SER Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 342 THR Chi-restraints excluded: chain b residue 343 THR Chi-restraints excluded: chain b residue 364 ILE Chi-restraints excluded: chain b residue 385 THR Chi-restraints excluded: chain b residue 402 VAL Chi-restraints excluded: chain b residue 438 VAL Chi-restraints excluded: chain c residue 140 THR Chi-restraints excluded: chain c residue 144 THR Chi-restraints excluded: chain c residue 168 ASP Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain c residue 210 SER Chi-restraints excluded: chain c residue 215 THR Chi-restraints excluded: chain c residue 226 SER Chi-restraints excluded: chain c residue 244 LEU Chi-restraints excluded: chain c residue 255 ASN Chi-restraints excluded: chain c residue 280 ILE Chi-restraints excluded: chain c residue 316 THR Chi-restraints excluded: chain c residue 342 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 364 ILE Chi-restraints excluded: chain c residue 375 LEU Chi-restraints excluded: chain c residue 385 THR Chi-restraints excluded: chain c residue 388 ILE Chi-restraints excluded: chain c residue 438 VAL Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain d residue 141 SER Chi-restraints excluded: chain d residue 144 THR Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain d residue 149 THR Chi-restraints excluded: chain d residue 166 LEU Chi-restraints excluded: chain d residue 177 THR Chi-restraints excluded: chain d residue 210 SER Chi-restraints excluded: chain d residue 226 SER Chi-restraints excluded: chain d residue 244 LEU Chi-restraints excluded: chain d residue 280 ILE Chi-restraints excluded: chain d residue 336 ASP Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 364 ILE Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 385 THR Chi-restraints excluded: chain d residue 398 SER Chi-restraints excluded: chain d residue 402 VAL Chi-restraints excluded: chain d residue 438 VAL Chi-restraints excluded: chain e residue 131 ILE Chi-restraints excluded: chain e residue 144 THR Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain e residue 210 SER Chi-restraints excluded: chain e residue 226 SER Chi-restraints excluded: chain e residue 244 LEU Chi-restraints excluded: chain e residue 245 VAL Chi-restraints excluded: chain e residue 266 VAL Chi-restraints excluded: chain e residue 342 THR Chi-restraints excluded: chain e residue 343 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 364 ILE Chi-restraints excluded: chain e residue 375 LEU Chi-restraints excluded: chain e residue 379 LEU Chi-restraints excluded: chain e residue 380 LEU Chi-restraints excluded: chain e residue 388 ILE Chi-restraints excluded: chain e residue 402 VAL Chi-restraints excluded: chain e residue 438 VAL Chi-restraints excluded: chain f residue 168 ASP Chi-restraints excluded: chain f residue 177 THR Chi-restraints excluded: chain f residue 198 VAL Chi-restraints excluded: chain f residue 226 SER Chi-restraints excluded: chain f residue 245 VAL Chi-restraints excluded: chain f residue 280 ILE Chi-restraints excluded: chain f residue 336 ASP Chi-restraints excluded: chain f residue 342 THR Chi-restraints excluded: chain f residue 343 THR Chi-restraints excluded: chain f residue 398 SER Chi-restraints excluded: chain f residue 402 VAL Chi-restraints excluded: chain f residue 438 VAL Chi-restraints excluded: chain g residue 144 THR Chi-restraints excluded: chain g residue 147 VAL Chi-restraints excluded: chain g residue 166 LEU Chi-restraints excluded: chain g residue 168 ASP Chi-restraints excluded: chain g residue 210 SER Chi-restraints excluded: chain g residue 226 SER Chi-restraints excluded: chain g residue 342 THR Chi-restraints excluded: chain g residue 343 THR Chi-restraints excluded: chain g residue 364 ILE Chi-restraints excluded: chain g residue 385 THR Chi-restraints excluded: chain g residue 402 VAL Chi-restraints excluded: chain g residue 438 VAL Chi-restraints excluded: chain h residue 140 THR Chi-restraints excluded: chain h residue 144 THR Chi-restraints excluded: chain h residue 168 ASP Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 210 SER Chi-restraints excluded: chain h residue 215 THR Chi-restraints excluded: chain h residue 226 SER Chi-restraints excluded: chain h residue 255 ASN Chi-restraints excluded: chain h residue 280 ILE Chi-restraints excluded: chain h residue 316 THR Chi-restraints excluded: chain h residue 342 THR Chi-restraints excluded: chain h residue 343 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 375 LEU Chi-restraints excluded: chain h residue 385 THR Chi-restraints excluded: chain h residue 388 ILE Chi-restraints excluded: chain h residue 438 VAL Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain i residue 141 SER Chi-restraints excluded: chain i residue 144 THR Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain i residue 210 SER Chi-restraints excluded: chain i residue 226 SER Chi-restraints excluded: chain i residue 244 LEU Chi-restraints excluded: chain i residue 280 ILE Chi-restraints excluded: chain i residue 336 ASP Chi-restraints excluded: chain i residue 343 THR Chi-restraints excluded: chain i residue 364 ILE Chi-restraints excluded: chain i residue 375 LEU Chi-restraints excluded: chain i residue 385 THR Chi-restraints excluded: chain i residue 398 SER Chi-restraints excluded: chain i residue 402 VAL Chi-restraints excluded: chain i residue 438 VAL Chi-restraints excluded: chain j residue 131 ILE Chi-restraints excluded: chain j residue 144 THR Chi-restraints excluded: chain j residue 147 VAL Chi-restraints excluded: chain j residue 168 ASP Chi-restraints excluded: chain j residue 210 SER Chi-restraints excluded: chain j residue 226 SER Chi-restraints excluded: chain j residue 244 LEU Chi-restraints excluded: chain j residue 245 VAL Chi-restraints excluded: chain j residue 266 VAL Chi-restraints excluded: chain j residue 342 THR Chi-restraints excluded: chain j residue 343 THR Chi-restraints excluded: chain j residue 358 THR Chi-restraints excluded: chain j residue 364 ILE Chi-restraints excluded: chain j residue 375 LEU Chi-restraints excluded: chain j residue 379 LEU Chi-restraints excluded: chain j residue 380 LEU Chi-restraints excluded: chain j residue 388 ILE Chi-restraints excluded: chain j residue 398 SER Chi-restraints excluded: chain j residue 402 VAL Chi-restraints excluded: chain j residue 438 VAL Chi-restraints excluded: chain k residue 168 ASP Chi-restraints excluded: chain k residue 177 THR Chi-restraints excluded: chain k residue 189 ARG Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 226 SER Chi-restraints excluded: chain k residue 245 VAL Chi-restraints excluded: chain k residue 280 ILE Chi-restraints excluded: chain k residue 336 ASP Chi-restraints excluded: chain k residue 342 THR Chi-restraints excluded: chain k residue 343 THR Chi-restraints excluded: chain k residue 398 SER Chi-restraints excluded: chain k residue 402 VAL Chi-restraints excluded: chain k residue 438 VAL Chi-restraints excluded: chain l residue 144 THR Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 166 LEU Chi-restraints excluded: chain l residue 168 ASP Chi-restraints excluded: chain l residue 210 SER Chi-restraints excluded: chain l residue 226 SER Chi-restraints excluded: chain l residue 342 THR Chi-restraints excluded: chain l residue 343 THR Chi-restraints excluded: chain l residue 364 ILE Chi-restraints excluded: chain l residue 385 THR Chi-restraints excluded: chain l residue 402 VAL Chi-restraints excluded: chain l residue 438 VAL Chi-restraints excluded: chain m residue 140 THR Chi-restraints excluded: chain m residue 144 THR Chi-restraints excluded: chain m residue 168 ASP Chi-restraints excluded: chain m residue 177 THR Chi-restraints excluded: chain m residue 210 SER Chi-restraints excluded: chain m residue 215 THR Chi-restraints excluded: chain m residue 226 SER Chi-restraints excluded: chain m residue 244 LEU Chi-restraints excluded: chain m residue 255 ASN Chi-restraints excluded: chain m residue 280 ILE Chi-restraints excluded: chain m residue 316 THR Chi-restraints excluded: chain m residue 342 THR Chi-restraints excluded: chain m residue 343 THR Chi-restraints excluded: chain m residue 364 ILE Chi-restraints excluded: chain m residue 375 LEU Chi-restraints excluded: chain m residue 385 THR Chi-restraints excluded: chain m residue 388 ILE Chi-restraints excluded: chain m residue 438 VAL Chi-restraints excluded: chain n residue 140 THR Chi-restraints excluded: chain n residue 141 SER Chi-restraints excluded: chain n residue 144 THR Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 149 THR Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain n residue 210 SER Chi-restraints excluded: chain n residue 226 SER Chi-restraints excluded: chain n residue 244 LEU Chi-restraints excluded: chain n residue 280 ILE Chi-restraints excluded: chain n residue 336 ASP Chi-restraints excluded: chain n residue 343 THR Chi-restraints excluded: chain n residue 364 ILE Chi-restraints excluded: chain n residue 375 LEU Chi-restraints excluded: chain n residue 385 THR Chi-restraints excluded: chain n residue 398 SER Chi-restraints excluded: chain n residue 402 VAL Chi-restraints excluded: chain n residue 438 VAL Chi-restraints excluded: chain o residue 131 ILE Chi-restraints excluded: chain o residue 144 THR Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 210 SER Chi-restraints excluded: chain o residue 226 SER Chi-restraints excluded: chain o residue 244 LEU Chi-restraints excluded: chain o residue 245 VAL Chi-restraints excluded: chain o residue 266 VAL Chi-restraints excluded: chain o residue 280 ILE Chi-restraints excluded: chain o residue 342 THR Chi-restraints excluded: chain o residue 343 THR Chi-restraints excluded: chain o residue 358 THR Chi-restraints excluded: chain o residue 364 ILE Chi-restraints excluded: chain o residue 375 LEU Chi-restraints excluded: chain o residue 379 LEU Chi-restraints excluded: chain o residue 380 LEU Chi-restraints excluded: chain o residue 388 ILE Chi-restraints excluded: chain o residue 398 SER Chi-restraints excluded: chain o residue 402 VAL Chi-restraints excluded: chain o residue 438 VAL Chi-restraints excluded: chain p residue 168 ASP Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain p residue 198 VAL Chi-restraints excluded: chain p residue 226 SER Chi-restraints excluded: chain p residue 245 VAL Chi-restraints excluded: chain p residue 280 ILE Chi-restraints excluded: chain p residue 289 THR Chi-restraints excluded: chain p residue 336 ASP Chi-restraints excluded: chain p residue 342 THR Chi-restraints excluded: chain p residue 343 THR Chi-restraints excluded: chain p residue 398 SER Chi-restraints excluded: chain p residue 402 VAL Chi-restraints excluded: chain p residue 438 VAL Chi-restraints excluded: chain q residue 144 THR Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 168 ASP Chi-restraints excluded: chain q residue 210 SER Chi-restraints excluded: chain q residue 226 SER Chi-restraints excluded: chain q residue 342 THR Chi-restraints excluded: chain q residue 343 THR Chi-restraints excluded: chain q residue 364 ILE Chi-restraints excluded: chain q residue 385 THR Chi-restraints excluded: chain q residue 402 VAL Chi-restraints excluded: chain q residue 438 VAL Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 144 THR Chi-restraints excluded: chain r residue 168 ASP Chi-restraints excluded: chain r residue 177 THR Chi-restraints excluded: chain r residue 210 SER Chi-restraints excluded: chain r residue 215 THR Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 244 LEU Chi-restraints excluded: chain r residue 255 ASN Chi-restraints excluded: chain r residue 280 ILE Chi-restraints excluded: chain r residue 316 THR Chi-restraints excluded: chain r residue 342 THR Chi-restraints excluded: chain r residue 343 THR Chi-restraints excluded: chain r residue 364 ILE Chi-restraints excluded: chain r residue 375 LEU Chi-restraints excluded: chain r residue 385 THR Chi-restraints excluded: chain r residue 388 ILE Chi-restraints excluded: chain r residue 438 VAL Chi-restraints excluded: chain s residue 140 THR Chi-restraints excluded: chain s residue 141 SER Chi-restraints excluded: chain s residue 144 THR Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 149 THR Chi-restraints excluded: chain s residue 166 LEU Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 210 SER Chi-restraints excluded: chain s residue 226 SER Chi-restraints excluded: chain s residue 244 LEU Chi-restraints excluded: chain s residue 280 ILE Chi-restraints excluded: chain s residue 336 ASP Chi-restraints excluded: chain s residue 343 THR Chi-restraints excluded: chain s residue 364 ILE Chi-restraints excluded: chain s residue 375 LEU Chi-restraints excluded: chain s residue 385 THR Chi-restraints excluded: chain s residue 398 SER Chi-restraints excluded: chain s residue 402 VAL Chi-restraints excluded: chain s residue 438 VAL Chi-restraints excluded: chain t residue 131 ILE Chi-restraints excluded: chain t residue 144 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 168 ASP Chi-restraints excluded: chain t residue 210 SER Chi-restraints excluded: chain t residue 226 SER Chi-restraints excluded: chain t residue 244 LEU Chi-restraints excluded: chain t residue 245 VAL Chi-restraints excluded: chain t residue 266 VAL Chi-restraints excluded: chain t residue 280 ILE Chi-restraints excluded: chain t residue 342 THR Chi-restraints excluded: chain t residue 343 THR Chi-restraints excluded: chain t residue 358 THR Chi-restraints excluded: chain t residue 364 ILE Chi-restraints excluded: chain t residue 375 LEU Chi-restraints excluded: chain t residue 379 LEU Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 388 ILE Chi-restraints excluded: chain t residue 398 SER Chi-restraints excluded: chain t residue 402 VAL Chi-restraints excluded: chain t residue 438 VAL Chi-restraints excluded: chain u residue 168 ASP Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain u residue 189 ARG Chi-restraints excluded: chain u residue 198 VAL Chi-restraints excluded: chain u residue 226 SER Chi-restraints excluded: chain u residue 245 VAL Chi-restraints excluded: chain u residue 280 ILE Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain u residue 336 ASP Chi-restraints excluded: chain u residue 342 THR Chi-restraints excluded: chain u residue 343 THR Chi-restraints excluded: chain u residue 398 SER Chi-restraints excluded: chain u residue 402 VAL Chi-restraints excluded: chain u residue 438 VAL Chi-restraints excluded: chain v residue 144 THR Chi-restraints excluded: chain v residue 147 VAL Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 168 ASP Chi-restraints excluded: chain v residue 210 SER Chi-restraints excluded: chain v residue 226 SER Chi-restraints excluded: chain v residue 342 THR Chi-restraints excluded: chain v residue 343 THR Chi-restraints excluded: chain v residue 364 ILE Chi-restraints excluded: chain v residue 385 THR Chi-restraints excluded: chain v residue 402 VAL Chi-restraints excluded: chain v residue 438 VAL Chi-restraints excluded: chain w residue 140 THR Chi-restraints excluded: chain w residue 144 THR Chi-restraints excluded: chain w residue 168 ASP Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain w residue 210 SER Chi-restraints excluded: chain w residue 215 THR Chi-restraints excluded: chain w residue 226 SER Chi-restraints excluded: chain w residue 244 LEU Chi-restraints excluded: chain w residue 255 ASN Chi-restraints excluded: chain w residue 280 ILE Chi-restraints excluded: chain w residue 316 THR Chi-restraints excluded: chain w residue 342 THR Chi-restraints excluded: chain w residue 343 THR Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 375 LEU Chi-restraints excluded: chain w residue 385 THR Chi-restraints excluded: chain w residue 388 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain x residue 140 THR Chi-restraints excluded: chain x residue 141 SER Chi-restraints excluded: chain x residue 144 THR Chi-restraints excluded: chain x residue 147 VAL Chi-restraints excluded: chain x residue 149 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 210 SER Chi-restraints excluded: chain x residue 226 SER Chi-restraints excluded: chain x residue 244 LEU Chi-restraints excluded: chain x residue 280 ILE Chi-restraints excluded: chain x residue 336 ASP Chi-restraints excluded: chain x residue 343 THR Chi-restraints excluded: chain x residue 364 ILE Chi-restraints excluded: chain x residue 375 LEU Chi-restraints excluded: chain x residue 385 THR Chi-restraints excluded: chain x residue 398 SER Chi-restraints excluded: chain x residue 402 VAL Chi-restraints excluded: chain x residue 438 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1920 random chunks: chunk 1209 optimal weight: 0.4980 chunk 1622 optimal weight: 3.9990 chunk 466 optimal weight: 4.9990 chunk 1404 optimal weight: 0.9990 chunk 224 optimal weight: 4.9990 chunk 423 optimal weight: 5.9990 chunk 1525 optimal weight: 0.9980 chunk 638 optimal weight: 8.9990 chunk 1566 optimal weight: 0.9980 chunk 193 optimal weight: 0.9980 chunk 281 optimal weight: 0.5980 overall best weight: 0.8180 ------------------------------------------------------------------------------- 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 441 GLN C 252 HIS D 441 GLN E 252 HIS F 225 ASN F 252 HIS G 441 GLN H 252 HIS I 441 GLN J 252 HIS K 225 ASN K 252 HIS L 441 GLN M 252 HIS N 441 GLN O 441 GLN P 225 ASN P 252 HIS Q 441 GLN R 252 HIS S 441 GLN T 252 HIS T 441 GLN U 225 ASN U 252 HIS V 441 GLN W 252 HIS X 441 GLN Y 252 HIS Z 225 ASN Z 252 HIS 0 441 GLN 1 252 HIS 2 441 GLN 3 252 HIS 4 225 ASN 4 252 HIS 5 441 GLN 6 252 HIS 7 441 GLN 8 252 HIS 8 441 GLN 9 225 ASN 9 252 HIS a 441 GLN b 252 HIS c 441 GLN d 252 HIS d 441 GLN e 225 ASN e 252 HIS f 441 GLN g 252 HIS h 441 GLN i 252 HIS j 225 ASN j 252 HIS k 441 GLN l 252 HIS m 441 GLN n 252 HIS o 225 ASN o 252 HIS p 441 GLN q 252 HIS r 441 GLN s 252 HIS s 441 GLN t 225 ASN t 252 HIS u 441 GLN v 252 HIS w 441 GLN x 252 HIS x 441 GLN Total number of N/Q/H flips: 77 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3242 r_free = 0.3242 target = 0.091132 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2967 r_free = 0.2967 target = 0.075968 restraints weight = 301755.280| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3020 r_free = 0.3020 target = 0.078877 restraints weight = 145349.187| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3056 r_free = 0.3056 target = 0.080800 restraints weight = 90915.483| |-----------------------------------------------------------------------------| r_work (final): 0.3042 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8724 moved from start: 0.2833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 150960 Z= 0.143 Angle : 0.532 9.824 206100 Z= 0.271 Chirality : 0.042 0.162 24360 Planarity : 0.004 0.046 26880 Dihedral : 4.349 16.875 21540 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.63 % Favored : 95.37 % Rotamer: Outliers : 3.85 % Allowed : 25.60 % Favored : 70.55 % 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: -2.14 (0.06), residues: 19320 helix: -2.96 (0.09), residues: 2040 sheet: -0.43 (0.08), residues: 4980 loop : -1.63 (0.05), residues: 12300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP k 258 HIS 0.003 0.001 HIS W 173 PHE 0.007 0.001 PHE 5 349 TYR 0.015 0.001 TYR V 288 ARG 0.011 0.000 ARG A 189 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 48454.67 seconds wall clock time: 840 minutes 44.47 seconds (50444.47 seconds total)