Starting phenix.real_space_refine on Sun Mar 3 01:24:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z5l_11079/03_2024/6z5l_11079.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z5l_11079/03_2024/6z5l_11079.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z5l_11079/03_2024/6z5l_11079.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z5l_11079/03_2024/6z5l_11079.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z5l_11079/03_2024/6z5l_11079.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6z5l_11079/03_2024/6z5l_11079.pdb" } resolution = 3.8 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= 0.004 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 1280 5.16 5 C 96480 2.51 5 N 28000 2.21 5 O 29120 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 72": "NH1" <-> "NH2" Residue "A ARG 76": "NH1" <-> "NH2" Residue "A ASP 89": "OD1" <-> "OD2" Residue "A ASP 94": "OD1" <-> "OD2" Residue "A GLU 114": "OE1" <-> "OE2" Residue "A TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 160": "NH1" <-> "NH2" Residue "A ARG 163": "NH1" <-> "NH2" Residue "A ARG 210": "NH1" <-> "NH2" Residue "A GLU 235": "OE1" <-> "OE2" Residue "A PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 72": "NH1" <-> "NH2" Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ASP 89": "OD1" <-> "OD2" Residue "B ASP 94": "OD1" <-> "OD2" Residue "B GLU 114": "OE1" <-> "OE2" Residue "B TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 160": "NH1" <-> "NH2" Residue "B ARG 163": "NH1" <-> "NH2" Residue "B ARG 210": "NH1" <-> "NH2" Residue "B GLU 235": "OE1" <-> "OE2" Residue "B PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 72": "NH1" <-> "NH2" Residue "C ARG 76": "NH1" <-> "NH2" Residue "C ASP 89": "OD1" <-> "OD2" Residue "C ASP 94": "OD1" <-> "OD2" Residue "C GLU 114": "OE1" <-> "OE2" Residue "C TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 160": "NH1" <-> "NH2" Residue "C ARG 163": "NH1" <-> "NH2" Residue "C ARG 210": "NH1" <-> "NH2" Residue "C GLU 235": "OE1" <-> "OE2" Residue "C PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 72": "NH1" <-> "NH2" Residue "D ARG 76": "NH1" <-> "NH2" Residue "D ASP 89": "OD1" <-> "OD2" Residue "D ASP 94": "OD1" <-> "OD2" Residue "D GLU 114": "OE1" <-> "OE2" Residue "D TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 160": "NH1" <-> "NH2" Residue "D ARG 163": "NH1" <-> "NH2" Residue "D ARG 210": "NH1" <-> "NH2" Residue "D GLU 235": "OE1" <-> "OE2" Residue "D PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 72": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ASP 89": "OD1" <-> "OD2" Residue "E ASP 94": "OD1" <-> "OD2" Residue "E GLU 114": "OE1" <-> "OE2" Residue "E TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 160": "NH1" <-> "NH2" Residue "E ARG 163": "NH1" <-> "NH2" Residue "E ARG 210": "NH1" <-> "NH2" Residue "E GLU 235": "OE1" <-> "OE2" Residue "E PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 72": "NH1" <-> "NH2" Residue "F ARG 76": "NH1" <-> "NH2" Residue "F ASP 89": "OD1" <-> "OD2" Residue "F ASP 94": "OD1" <-> "OD2" Residue "F GLU 114": "OE1" <-> "OE2" Residue "F TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 160": "NH1" <-> "NH2" Residue "F ARG 163": "NH1" <-> "NH2" Residue "F ARG 210": "NH1" <-> "NH2" Residue "F GLU 235": "OE1" <-> "OE2" Residue "F PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 72": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ASP 89": "OD1" <-> "OD2" Residue "G ASP 94": "OD1" <-> "OD2" Residue "G GLU 114": "OE1" <-> "OE2" Residue "G TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 160": "NH1" <-> "NH2" Residue "G ARG 163": "NH1" <-> "NH2" Residue "G ARG 210": "NH1" <-> "NH2" Residue "G GLU 235": "OE1" <-> "OE2" Residue "G PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 72": "NH1" <-> "NH2" Residue "H ARG 76": "NH1" <-> "NH2" Residue "H ASP 89": "OD1" <-> "OD2" Residue "H ASP 94": "OD1" <-> "OD2" Residue "H GLU 114": "OE1" <-> "OE2" Residue "H TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 160": "NH1" <-> "NH2" Residue "H ARG 163": "NH1" <-> "NH2" Residue "H ARG 210": "NH1" <-> "NH2" Residue "H GLU 235": "OE1" <-> "OE2" Residue "H PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 72": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ASP 89": "OD1" <-> "OD2" Residue "I ASP 94": "OD1" <-> "OD2" Residue "I GLU 114": "OE1" <-> "OE2" Residue "I TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 160": "NH1" <-> "NH2" Residue "I ARG 163": "NH1" <-> "NH2" Residue "I ARG 210": "NH1" <-> "NH2" Residue "I GLU 235": "OE1" <-> "OE2" Residue "I PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 72": "NH1" <-> "NH2" Residue "J ARG 76": "NH1" <-> "NH2" Residue "J ASP 89": "OD1" <-> "OD2" Residue "J ASP 94": "OD1" <-> "OD2" Residue "J GLU 114": "OE1" <-> "OE2" Residue "J TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 160": "NH1" <-> "NH2" Residue "J ARG 163": "NH1" <-> "NH2" Residue "J ARG 210": "NH1" <-> "NH2" Residue "J GLU 235": "OE1" <-> "OE2" Residue "J PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 72": "NH1" <-> "NH2" Residue "K ARG 76": "NH1" <-> "NH2" Residue "K ASP 89": "OD1" <-> "OD2" Residue "K ASP 94": "OD1" <-> "OD2" Residue "K GLU 114": "OE1" <-> "OE2" Residue "K TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 160": "NH1" <-> "NH2" Residue "K ARG 163": "NH1" <-> "NH2" Residue "K ARG 210": "NH1" <-> "NH2" Residue "K GLU 235": "OE1" <-> "OE2" Residue "K PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 72": "NH1" <-> "NH2" Residue "L ARG 76": "NH1" <-> "NH2" Residue "L ASP 89": "OD1" <-> "OD2" Residue "L ASP 94": "OD1" <-> "OD2" Residue "L GLU 114": "OE1" <-> "OE2" Residue "L TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 160": "NH1" <-> "NH2" Residue "L ARG 163": "NH1" <-> "NH2" Residue "L ARG 210": "NH1" <-> "NH2" Residue "L GLU 235": "OE1" <-> "OE2" Residue "L PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 72": "NH1" <-> "NH2" Residue "M ARG 76": "NH1" <-> "NH2" Residue "M ASP 89": "OD1" <-> "OD2" Residue "M ASP 94": "OD1" <-> "OD2" Residue "M GLU 114": "OE1" <-> "OE2" Residue "M TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 160": "NH1" <-> "NH2" Residue "M ARG 163": "NH1" <-> "NH2" Residue "M ARG 210": "NH1" <-> "NH2" Residue "M GLU 235": "OE1" <-> "OE2" Residue "M PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 72": "NH1" <-> "NH2" Residue "N ARG 76": "NH1" <-> "NH2" Residue "N ASP 89": "OD1" <-> "OD2" Residue "N ASP 94": "OD1" <-> "OD2" Residue "N GLU 114": "OE1" <-> "OE2" Residue "N TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 160": "NH1" <-> "NH2" Residue "N ARG 163": "NH1" <-> "NH2" Residue "N ARG 210": "NH1" <-> "NH2" Residue "N GLU 235": "OE1" <-> "OE2" Residue "N PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 72": "NH1" <-> "NH2" Residue "O ARG 76": "NH1" <-> "NH2" Residue "O ASP 89": "OD1" <-> "OD2" Residue "O ASP 94": "OD1" <-> "OD2" Residue "O GLU 114": "OE1" <-> "OE2" Residue "O TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 160": "NH1" <-> "NH2" Residue "O ARG 163": "NH1" <-> "NH2" Residue "O ARG 210": "NH1" <-> "NH2" Residue "O GLU 235": "OE1" <-> "OE2" Residue "O PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 72": "NH1" <-> "NH2" Residue "P ARG 76": "NH1" <-> "NH2" Residue "P ASP 89": "OD1" <-> "OD2" Residue "P ASP 94": "OD1" <-> "OD2" Residue "P GLU 114": "OE1" <-> "OE2" Residue "P TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 160": "NH1" <-> "NH2" Residue "P ARG 163": "NH1" <-> "NH2" Residue "P ARG 210": "NH1" <-> "NH2" Residue "P GLU 235": "OE1" <-> "OE2" Residue "P PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 72": "NH1" <-> "NH2" Residue "Q ARG 76": "NH1" <-> "NH2" Residue "Q ASP 89": "OD1" <-> "OD2" Residue "Q ASP 94": "OD1" <-> "OD2" Residue "Q GLU 114": "OE1" <-> "OE2" Residue "Q TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 160": "NH1" <-> "NH2" Residue "Q ARG 163": "NH1" <-> "NH2" Residue "Q ARG 210": "NH1" <-> "NH2" Residue "Q GLU 235": "OE1" <-> "OE2" Residue "Q PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 72": "NH1" <-> "NH2" Residue "R ARG 76": "NH1" <-> "NH2" Residue "R ASP 89": "OD1" <-> "OD2" Residue "R ASP 94": "OD1" <-> "OD2" Residue "R GLU 114": "OE1" <-> "OE2" Residue "R TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 160": "NH1" <-> "NH2" Residue "R ARG 163": "NH1" <-> "NH2" Residue "R ARG 210": "NH1" <-> "NH2" Residue "R GLU 235": "OE1" <-> "OE2" Residue "R PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 72": "NH1" <-> "NH2" Residue "S ARG 76": "NH1" <-> "NH2" Residue "S ASP 89": "OD1" <-> "OD2" Residue "S ASP 94": "OD1" <-> "OD2" Residue "S GLU 114": "OE1" <-> "OE2" Residue "S TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 160": "NH1" <-> "NH2" Residue "S ARG 163": "NH1" <-> "NH2" Residue "S ARG 210": "NH1" <-> "NH2" Residue "S GLU 235": "OE1" <-> "OE2" Residue "S PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 72": "NH1" <-> "NH2" Residue "T ARG 76": "NH1" <-> "NH2" Residue "T ASP 89": "OD1" <-> "OD2" Residue "T ASP 94": "OD1" <-> "OD2" Residue "T GLU 114": "OE1" <-> "OE2" Residue "T TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 160": "NH1" <-> "NH2" Residue "T ARG 163": "NH1" <-> "NH2" Residue "T ARG 210": "NH1" <-> "NH2" Residue "T GLU 235": "OE1" <-> "OE2" Residue "T PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 72": "NH1" <-> "NH2" Residue "U ARG 76": "NH1" <-> "NH2" Residue "U ASP 89": "OD1" <-> "OD2" Residue "U ASP 94": "OD1" <-> "OD2" Residue "U GLU 114": "OE1" <-> "OE2" Residue "U TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 160": "NH1" <-> "NH2" Residue "U ARG 163": "NH1" <-> "NH2" Residue "U ARG 210": "NH1" <-> "NH2" Residue "U GLU 235": "OE1" <-> "OE2" Residue "U PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 72": "NH1" <-> "NH2" Residue "V ARG 76": "NH1" <-> "NH2" Residue "V ASP 89": "OD1" <-> "OD2" Residue "V ASP 94": "OD1" <-> "OD2" Residue "V GLU 114": "OE1" <-> "OE2" Residue "V TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 160": "NH1" <-> "NH2" Residue "V ARG 163": "NH1" <-> "NH2" Residue "V ARG 210": "NH1" <-> "NH2" Residue "V GLU 235": "OE1" <-> "OE2" Residue "V PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 72": "NH1" <-> "NH2" Residue "W ARG 76": "NH1" <-> "NH2" Residue "W ASP 89": "OD1" <-> "OD2" Residue "W ASP 94": "OD1" <-> "OD2" Residue "W GLU 114": "OE1" <-> "OE2" Residue "W TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 160": "NH1" <-> "NH2" Residue "W ARG 163": "NH1" <-> "NH2" Residue "W ARG 210": "NH1" <-> "NH2" Residue "W GLU 235": "OE1" <-> "OE2" Residue "W PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 72": "NH1" <-> "NH2" Residue "X ARG 76": "NH1" <-> "NH2" Residue "X ASP 89": "OD1" <-> "OD2" Residue "X ASP 94": "OD1" <-> "OD2" Residue "X GLU 114": "OE1" <-> "OE2" Residue "X TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 160": "NH1" <-> "NH2" Residue "X ARG 163": "NH1" <-> "NH2" Residue "X ARG 210": "NH1" <-> "NH2" Residue "X GLU 235": "OE1" <-> "OE2" Residue "X PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 72": "NH1" <-> "NH2" Residue "Y ARG 76": "NH1" <-> "NH2" Residue "Y ASP 89": "OD1" <-> "OD2" Residue "Y ASP 94": "OD1" <-> "OD2" Residue "Y GLU 114": "OE1" <-> "OE2" Residue "Y TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 160": "NH1" <-> "NH2" Residue "Y ARG 163": "NH1" <-> "NH2" Residue "Y ARG 210": "NH1" <-> "NH2" Residue "Y GLU 235": "OE1" <-> "OE2" Residue "Y PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 72": "NH1" <-> "NH2" Residue "Z ARG 76": "NH1" <-> "NH2" Residue "Z ASP 89": "OD1" <-> "OD2" Residue "Z ASP 94": "OD1" <-> "OD2" Residue "Z GLU 114": "OE1" <-> "OE2" Residue "Z TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 160": "NH1" <-> "NH2" Residue "Z ARG 163": "NH1" <-> "NH2" Residue "Z ARG 210": "NH1" <-> "NH2" Residue "Z GLU 235": "OE1" <-> "OE2" Residue "Z PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 72": "NH1" <-> "NH2" Residue "0 ARG 76": "NH1" <-> "NH2" Residue "0 ASP 89": "OD1" <-> "OD2" Residue "0 ASP 94": "OD1" <-> "OD2" Residue "0 GLU 114": "OE1" <-> "OE2" Residue "0 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 160": "NH1" <-> "NH2" Residue "0 ARG 163": "NH1" <-> "NH2" Residue "0 ARG 210": "NH1" <-> "NH2" Residue "0 GLU 235": "OE1" <-> "OE2" Residue "0 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 72": "NH1" <-> "NH2" Residue "1 ARG 76": "NH1" <-> "NH2" Residue "1 ASP 89": "OD1" <-> "OD2" Residue "1 ASP 94": "OD1" <-> "OD2" Residue "1 GLU 114": "OE1" <-> "OE2" Residue "1 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 160": "NH1" <-> "NH2" Residue "1 ARG 163": "NH1" <-> "NH2" Residue "1 ARG 210": "NH1" <-> "NH2" Residue "1 GLU 235": "OE1" <-> "OE2" Residue "1 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 72": "NH1" <-> "NH2" Residue "2 ARG 76": "NH1" <-> "NH2" Residue "2 ASP 89": "OD1" <-> "OD2" Residue "2 ASP 94": "OD1" <-> "OD2" Residue "2 GLU 114": "OE1" <-> "OE2" Residue "2 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 160": "NH1" <-> "NH2" Residue "2 ARG 163": "NH1" <-> "NH2" Residue "2 ARG 210": "NH1" <-> "NH2" Residue "2 GLU 235": "OE1" <-> "OE2" Residue "2 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 72": "NH1" <-> "NH2" Residue "3 ARG 76": "NH1" <-> "NH2" Residue "3 ASP 89": "OD1" <-> "OD2" Residue "3 ASP 94": "OD1" <-> "OD2" Residue "3 GLU 114": "OE1" <-> "OE2" Residue "3 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 160": "NH1" <-> "NH2" Residue "3 ARG 163": "NH1" <-> "NH2" Residue "3 ARG 210": "NH1" <-> "NH2" Residue "3 GLU 235": "OE1" <-> "OE2" Residue "3 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 72": "NH1" <-> "NH2" Residue "4 ARG 76": "NH1" <-> "NH2" Residue "4 ASP 89": "OD1" <-> "OD2" Residue "4 ASP 94": "OD1" <-> "OD2" Residue "4 GLU 114": "OE1" <-> "OE2" Residue "4 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 160": "NH1" <-> "NH2" Residue "4 ARG 163": "NH1" <-> "NH2" Residue "4 ARG 210": "NH1" <-> "NH2" Residue "4 GLU 235": "OE1" <-> "OE2" Residue "4 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 72": "NH1" <-> "NH2" Residue "5 ARG 76": "NH1" <-> "NH2" Residue "5 ASP 89": "OD1" <-> "OD2" Residue "5 ASP 94": "OD1" <-> "OD2" Residue "5 GLU 114": "OE1" <-> "OE2" Residue "5 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 160": "NH1" <-> "NH2" Residue "5 ARG 163": "NH1" <-> "NH2" Residue "5 ARG 210": "NH1" <-> "NH2" Residue "5 GLU 235": "OE1" <-> "OE2" Residue "5 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 72": "NH1" <-> "NH2" Residue "6 ARG 76": "NH1" <-> "NH2" Residue "6 ASP 89": "OD1" <-> "OD2" Residue "6 ASP 94": "OD1" <-> "OD2" Residue "6 GLU 114": "OE1" <-> "OE2" Residue "6 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 160": "NH1" <-> "NH2" Residue "6 ARG 163": "NH1" <-> "NH2" Residue "6 ARG 210": "NH1" <-> "NH2" Residue "6 GLU 235": "OE1" <-> "OE2" Residue "6 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 72": "NH1" <-> "NH2" Residue "7 ARG 76": "NH1" <-> "NH2" Residue "7 ASP 89": "OD1" <-> "OD2" Residue "7 ASP 94": "OD1" <-> "OD2" Residue "7 GLU 114": "OE1" <-> "OE2" Residue "7 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 160": "NH1" <-> "NH2" Residue "7 ARG 163": "NH1" <-> "NH2" Residue "7 ARG 210": "NH1" <-> "NH2" Residue "7 GLU 235": "OE1" <-> "OE2" Residue "7 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 72": "NH1" <-> "NH2" Residue "8 ARG 76": "NH1" <-> "NH2" Residue "8 ASP 89": "OD1" <-> "OD2" Residue "8 ASP 94": "OD1" <-> "OD2" Residue "8 GLU 114": "OE1" <-> "OE2" Residue "8 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 160": "NH1" <-> "NH2" Residue "8 ARG 163": "NH1" <-> "NH2" Residue "8 ARG 210": "NH1" <-> "NH2" Residue "8 GLU 235": "OE1" <-> "OE2" Residue "8 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 72": "NH1" <-> "NH2" Residue "9 ARG 76": "NH1" <-> "NH2" Residue "9 ASP 89": "OD1" <-> "OD2" Residue "9 ASP 94": "OD1" <-> "OD2" Residue "9 GLU 114": "OE1" <-> "OE2" Residue "9 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 160": "NH1" <-> "NH2" Residue "9 ARG 163": "NH1" <-> "NH2" Residue "9 ARG 210": "NH1" <-> "NH2" Residue "9 GLU 235": "OE1" <-> "OE2" Residue "9 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 72": "NH1" <-> "NH2" Residue "a ARG 76": "NH1" <-> "NH2" Residue "a ASP 89": "OD1" <-> "OD2" Residue "a ASP 94": "OD1" <-> "OD2" Residue "a GLU 114": "OE1" <-> "OE2" Residue "a TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 160": "NH1" <-> "NH2" Residue "a ARG 163": "NH1" <-> "NH2" Residue "a ARG 210": "NH1" <-> "NH2" Residue "a GLU 235": "OE1" <-> "OE2" Residue "a PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 72": "NH1" <-> "NH2" Residue "b ARG 76": "NH1" <-> "NH2" Residue "b ASP 89": "OD1" <-> "OD2" Residue "b ASP 94": "OD1" <-> "OD2" Residue "b GLU 114": "OE1" <-> "OE2" Residue "b TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 160": "NH1" <-> "NH2" Residue "b ARG 163": "NH1" <-> "NH2" Residue "b ARG 210": "NH1" <-> "NH2" Residue "b GLU 235": "OE1" <-> "OE2" Residue "b PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 72": "NH1" <-> "NH2" Residue "c ARG 76": "NH1" <-> "NH2" Residue "c ASP 89": "OD1" <-> "OD2" Residue "c ASP 94": "OD1" <-> "OD2" Residue "c GLU 114": "OE1" <-> "OE2" Residue "c TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 160": "NH1" <-> "NH2" Residue "c ARG 163": "NH1" <-> "NH2" Residue "c ARG 210": "NH1" <-> "NH2" Residue "c GLU 235": "OE1" <-> "OE2" Residue "c PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 72": "NH1" <-> "NH2" Residue "d ARG 76": "NH1" <-> "NH2" Residue "d ASP 89": "OD1" <-> "OD2" Residue "d ASP 94": "OD1" <-> "OD2" Residue "d GLU 114": "OE1" <-> "OE2" Residue "d TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 160": "NH1" <-> "NH2" Residue "d ARG 163": "NH1" <-> "NH2" Residue "d ARG 210": "NH1" <-> "NH2" Residue "d GLU 235": "OE1" <-> "OE2" Residue "d PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 72": "NH1" <-> "NH2" Residue "e ARG 76": "NH1" <-> "NH2" Residue "e ASP 89": "OD1" <-> "OD2" Residue "e ASP 94": "OD1" <-> "OD2" Residue "e GLU 114": "OE1" <-> "OE2" Residue "e TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 160": "NH1" <-> "NH2" Residue "e ARG 163": "NH1" <-> "NH2" Residue "e ARG 210": "NH1" <-> "NH2" Residue "e GLU 235": "OE1" <-> "OE2" Residue "e PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 72": "NH1" <-> "NH2" Residue "f ARG 76": "NH1" <-> "NH2" Residue "f ASP 89": "OD1" <-> "OD2" Residue "f ASP 94": "OD1" <-> "OD2" Residue "f GLU 114": "OE1" <-> "OE2" Residue "f TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 160": "NH1" <-> "NH2" Residue "f ARG 163": "NH1" <-> "NH2" Residue "f ARG 210": "NH1" <-> "NH2" Residue "f GLU 235": "OE1" <-> "OE2" Residue "f PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 72": "NH1" <-> "NH2" Residue "g ARG 76": "NH1" <-> "NH2" Residue "g ASP 89": "OD1" <-> "OD2" Residue "g ASP 94": "OD1" <-> "OD2" Residue "g GLU 114": "OE1" <-> "OE2" Residue "g TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 160": "NH1" <-> "NH2" Residue "g ARG 163": "NH1" <-> "NH2" Residue "g ARG 210": "NH1" <-> "NH2" Residue "g GLU 235": "OE1" <-> "OE2" Residue "g PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 72": "NH1" <-> "NH2" Residue "h ARG 76": "NH1" <-> "NH2" Residue "h ASP 89": "OD1" <-> "OD2" Residue "h ASP 94": "OD1" <-> "OD2" Residue "h GLU 114": "OE1" <-> "OE2" Residue "h TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 160": "NH1" <-> "NH2" Residue "h ARG 163": "NH1" <-> "NH2" Residue "h ARG 210": "NH1" <-> "NH2" Residue "h GLU 235": "OE1" <-> "OE2" Residue "h PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 72": "NH1" <-> "NH2" Residue "i ARG 76": "NH1" <-> "NH2" Residue "i ASP 89": "OD1" <-> "OD2" Residue "i ASP 94": "OD1" <-> "OD2" Residue "i GLU 114": "OE1" <-> "OE2" Residue "i TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 160": "NH1" <-> "NH2" Residue "i ARG 163": "NH1" <-> "NH2" Residue "i ARG 210": "NH1" <-> "NH2" Residue "i GLU 235": "OE1" <-> "OE2" Residue "i PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 72": "NH1" <-> "NH2" Residue "j ARG 76": "NH1" <-> "NH2" Residue "j ASP 89": "OD1" <-> "OD2" Residue "j ASP 94": "OD1" <-> "OD2" Residue "j GLU 114": "OE1" <-> "OE2" Residue "j TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 160": "NH1" <-> "NH2" Residue "j ARG 163": "NH1" <-> "NH2" Residue "j ARG 210": "NH1" <-> "NH2" Residue "j GLU 235": "OE1" <-> "OE2" Residue "j PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 72": "NH1" <-> "NH2" Residue "k ARG 76": "NH1" <-> "NH2" Residue "k ASP 89": "OD1" <-> "OD2" Residue "k ASP 94": "OD1" <-> "OD2" Residue "k GLU 114": "OE1" <-> "OE2" Residue "k TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 160": "NH1" <-> "NH2" Residue "k ARG 163": "NH1" <-> "NH2" Residue "k ARG 210": "NH1" <-> "NH2" Residue "k GLU 235": "OE1" <-> "OE2" Residue "k PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 72": "NH1" <-> "NH2" Residue "l ARG 76": "NH1" <-> "NH2" Residue "l ASP 89": "OD1" <-> "OD2" Residue "l ASP 94": "OD1" <-> "OD2" Residue "l GLU 114": "OE1" <-> "OE2" Residue "l TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 160": "NH1" <-> "NH2" Residue "l ARG 163": "NH1" <-> "NH2" Residue "l ARG 210": "NH1" <-> "NH2" Residue "l GLU 235": "OE1" <-> "OE2" Residue "l PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 72": "NH1" <-> "NH2" Residue "m ARG 76": "NH1" <-> "NH2" Residue "m ASP 89": "OD1" <-> "OD2" Residue "m ASP 94": "OD1" <-> "OD2" Residue "m GLU 114": "OE1" <-> "OE2" Residue "m TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 160": "NH1" <-> "NH2" Residue "m ARG 163": "NH1" <-> "NH2" Residue "m ARG 210": "NH1" <-> "NH2" Residue "m GLU 235": "OE1" <-> "OE2" Residue "m PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 72": "NH1" <-> "NH2" Residue "n ARG 76": "NH1" <-> "NH2" Residue "n ASP 89": "OD1" <-> "OD2" Residue "n ASP 94": "OD1" <-> "OD2" Residue "n GLU 114": "OE1" <-> "OE2" Residue "n TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 160": "NH1" <-> "NH2" Residue "n ARG 163": "NH1" <-> "NH2" Residue "n ARG 210": "NH1" <-> "NH2" Residue "n GLU 235": "OE1" <-> "OE2" Residue "n PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 72": "NH1" <-> "NH2" Residue "o ARG 76": "NH1" <-> "NH2" Residue "o ASP 89": "OD1" <-> "OD2" Residue "o ASP 94": "OD1" <-> "OD2" Residue "o GLU 114": "OE1" <-> "OE2" Residue "o TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 160": "NH1" <-> "NH2" Residue "o ARG 163": "NH1" <-> "NH2" Residue "o ARG 210": "NH1" <-> "NH2" Residue "o GLU 235": "OE1" <-> "OE2" Residue "o PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 72": "NH1" <-> "NH2" Residue "p ARG 76": "NH1" <-> "NH2" Residue "p ASP 89": "OD1" <-> "OD2" Residue "p ASP 94": "OD1" <-> "OD2" Residue "p GLU 114": "OE1" <-> "OE2" Residue "p TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 160": "NH1" <-> "NH2" Residue "p ARG 163": "NH1" <-> "NH2" Residue "p ARG 210": "NH1" <-> "NH2" Residue "p GLU 235": "OE1" <-> "OE2" Residue "p PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 72": "NH1" <-> "NH2" Residue "q ARG 76": "NH1" <-> "NH2" Residue "q ASP 89": "OD1" <-> "OD2" Residue "q ASP 94": "OD1" <-> "OD2" Residue "q GLU 114": "OE1" <-> "OE2" Residue "q TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 160": "NH1" <-> "NH2" Residue "q ARG 163": "NH1" <-> "NH2" Residue "q ARG 210": "NH1" <-> "NH2" Residue "q GLU 235": "OE1" <-> "OE2" Residue "q PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 72": "NH1" <-> "NH2" Residue "r ARG 76": "NH1" <-> "NH2" Residue "r ASP 89": "OD1" <-> "OD2" Residue "r ASP 94": "OD1" <-> "OD2" Residue "r GLU 114": "OE1" <-> "OE2" Residue "r TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 160": "NH1" <-> "NH2" Residue "r ARG 163": "NH1" <-> "NH2" Residue "r ARG 210": "NH1" <-> "NH2" Residue "r GLU 235": "OE1" <-> "OE2" Residue "r PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 72": "NH1" <-> "NH2" Residue "s ARG 76": "NH1" <-> "NH2" Residue "s ASP 89": "OD1" <-> "OD2" Residue "s ASP 94": "OD1" <-> "OD2" Residue "s GLU 114": "OE1" <-> "OE2" Residue "s TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 160": "NH1" <-> "NH2" Residue "s ARG 163": "NH1" <-> "NH2" Residue "s ARG 210": "NH1" <-> "NH2" Residue "s GLU 235": "OE1" <-> "OE2" Residue "s PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 72": "NH1" <-> "NH2" Residue "t ARG 76": "NH1" <-> "NH2" Residue "t ASP 89": "OD1" <-> "OD2" Residue "t ASP 94": "OD1" <-> "OD2" Residue "t GLU 114": "OE1" <-> "OE2" Residue "t TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 160": "NH1" <-> "NH2" Residue "t ARG 163": "NH1" <-> "NH2" Residue "t ARG 210": "NH1" <-> "NH2" Residue "t GLU 235": "OE1" <-> "OE2" Residue "t PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 72": "NH1" <-> "NH2" Residue "u ARG 76": "NH1" <-> "NH2" Residue "u ASP 89": "OD1" <-> "OD2" Residue "u ASP 94": "OD1" <-> "OD2" Residue "u GLU 114": "OE1" <-> "OE2" Residue "u TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 160": "NH1" <-> "NH2" Residue "u ARG 163": "NH1" <-> "NH2" Residue "u ARG 210": "NH1" <-> "NH2" Residue "u GLU 235": "OE1" <-> "OE2" Residue "u PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 72": "NH1" <-> "NH2" Residue "v ARG 76": "NH1" <-> "NH2" Residue "v ASP 89": "OD1" <-> "OD2" Residue "v ASP 94": "OD1" <-> "OD2" Residue "v GLU 114": "OE1" <-> "OE2" Residue "v TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 160": "NH1" <-> "NH2" Residue "v ARG 163": "NH1" <-> "NH2" Residue "v ARG 210": "NH1" <-> "NH2" Residue "v GLU 235": "OE1" <-> "OE2" Residue "v PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 72": "NH1" <-> "NH2" Residue "w ARG 76": "NH1" <-> "NH2" Residue "w ASP 89": "OD1" <-> "OD2" Residue "w ASP 94": "OD1" <-> "OD2" Residue "w GLU 114": "OE1" <-> "OE2" Residue "w TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 160": "NH1" <-> "NH2" Residue "w ARG 163": "NH1" <-> "NH2" Residue "w ARG 210": "NH1" <-> "NH2" Residue "w GLU 235": "OE1" <-> "OE2" Residue "w PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 72": "NH1" <-> "NH2" Residue "x ARG 76": "NH1" <-> "NH2" Residue "x ASP 89": "OD1" <-> "OD2" Residue "x ASP 94": "OD1" <-> "OD2" Residue "x GLU 114": "OE1" <-> "OE2" Residue "x TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 160": "NH1" <-> "NH2" Residue "x ARG 163": "NH1" <-> "NH2" Residue "x ARG 210": "NH1" <-> "NH2" Residue "x GLU 235": "OE1" <-> "OE2" Residue "x PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 72": "NH1" <-> "NH2" Residue "y ARG 76": "NH1" <-> "NH2" Residue "y ASP 89": "OD1" <-> "OD2" Residue "y ASP 94": "OD1" <-> "OD2" Residue "y GLU 114": "OE1" <-> "OE2" Residue "y TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 160": "NH1" <-> "NH2" Residue "y ARG 163": "NH1" <-> "NH2" Residue "y ARG 210": "NH1" <-> "NH2" Residue "y GLU 235": "OE1" <-> "OE2" Residue "y PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 72": "NH1" <-> "NH2" Residue "z ARG 76": "NH1" <-> "NH2" Residue "z ASP 89": "OD1" <-> "OD2" Residue "z ASP 94": "OD1" <-> "OD2" Residue "z GLU 114": "OE1" <-> "OE2" Residue "z TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 160": "NH1" <-> "NH2" Residue "z ARG 163": "NH1" <-> "NH2" Residue "z ARG 210": "NH1" <-> "NH2" Residue "z GLU 235": "OE1" <-> "OE2" Residue "z PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ARG 72": "NH1" <-> "NH2" Residue "AA ARG 76": "NH1" <-> "NH2" Residue "AA ASP 89": "OD1" <-> "OD2" Residue "AA ASP 94": "OD1" <-> "OD2" Residue "AA GLU 114": "OE1" <-> "OE2" Residue "AA TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ARG 160": "NH1" <-> "NH2" Residue "AA ARG 163": "NH1" <-> "NH2" Residue "AA ARG 210": "NH1" <-> "NH2" Residue "AA GLU 235": "OE1" <-> "OE2" Residue "AA PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ARG 72": "NH1" <-> "NH2" Residue "AB ARG 76": "NH1" <-> "NH2" Residue "AB ASP 89": "OD1" <-> "OD2" Residue "AB ASP 94": "OD1" <-> "OD2" Residue "AB GLU 114": "OE1" <-> "OE2" Residue "AB TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ARG 160": "NH1" <-> "NH2" Residue "AB ARG 163": "NH1" <-> "NH2" Residue "AB ARG 210": "NH1" <-> "NH2" Residue "AB GLU 235": "OE1" <-> "OE2" Residue "AB PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ARG 72": "NH1" <-> "NH2" Residue "AC ARG 76": "NH1" <-> "NH2" Residue "AC ASP 89": "OD1" <-> "OD2" Residue "AC ASP 94": "OD1" <-> "OD2" Residue "AC GLU 114": "OE1" <-> "OE2" Residue "AC TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ARG 160": "NH1" <-> "NH2" Residue "AC ARG 163": "NH1" <-> "NH2" Residue "AC ARG 210": "NH1" <-> "NH2" Residue "AC GLU 235": "OE1" <-> "OE2" Residue "AC PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ARG 72": "NH1" <-> "NH2" Residue "AD ARG 76": "NH1" <-> "NH2" Residue "AD ASP 89": "OD1" <-> "OD2" Residue "AD ASP 94": "OD1" <-> "OD2" Residue "AD GLU 114": "OE1" <-> "OE2" Residue "AD TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ARG 160": "NH1" <-> "NH2" Residue "AD ARG 163": "NH1" <-> "NH2" Residue "AD ARG 210": "NH1" <-> "NH2" Residue "AD GLU 235": "OE1" <-> "OE2" Residue "AD PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 72": "NH1" <-> "NH2" Residue "AE ARG 76": "NH1" <-> "NH2" Residue "AE ASP 89": "OD1" <-> "OD2" Residue "AE ASP 94": "OD1" <-> "OD2" Residue "AE GLU 114": "OE1" <-> "OE2" Residue "AE TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 160": "NH1" <-> "NH2" Residue "AE ARG 163": "NH1" <-> "NH2" Residue "AE ARG 210": "NH1" <-> "NH2" Residue "AE GLU 235": "OE1" <-> "OE2" Residue "AE PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ARG 72": "NH1" <-> "NH2" Residue "AF ARG 76": "NH1" <-> "NH2" Residue "AF ASP 89": "OD1" <-> "OD2" Residue "AF ASP 94": "OD1" <-> "OD2" Residue "AF GLU 114": "OE1" <-> "OE2" Residue "AF TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF ARG 160": "NH1" <-> "NH2" Residue "AF ARG 163": "NH1" <-> "NH2" Residue "AF ARG 210": "NH1" <-> "NH2" Residue "AF GLU 235": "OE1" <-> "OE2" Residue "AF PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG ARG 72": "NH1" <-> "NH2" Residue "AG ARG 76": "NH1" <-> "NH2" Residue "AG ASP 89": "OD1" <-> "OD2" Residue "AG ASP 94": "OD1" <-> "OD2" Residue "AG GLU 114": "OE1" <-> "OE2" Residue "AG TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG ARG 160": "NH1" <-> "NH2" Residue "AG ARG 163": "NH1" <-> "NH2" Residue "AG ARG 210": "NH1" <-> "NH2" Residue "AG GLU 235": "OE1" <-> "OE2" Residue "AG PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH ARG 72": "NH1" <-> "NH2" Residue "AH ARG 76": "NH1" <-> "NH2" Residue "AH ASP 89": "OD1" <-> "OD2" Residue "AH ASP 94": "OD1" <-> "OD2" Residue "AH GLU 114": "OE1" <-> "OE2" Residue "AH TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH ARG 160": "NH1" <-> "NH2" Residue "AH ARG 163": "NH1" <-> "NH2" Residue "AH ARG 210": "NH1" <-> "NH2" Residue "AH GLU 235": "OE1" <-> "OE2" Residue "AH PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ARG 72": "NH1" <-> "NH2" Residue "AI ARG 76": "NH1" <-> "NH2" Residue "AI ASP 89": "OD1" <-> "OD2" Residue "AI ASP 94": "OD1" <-> "OD2" Residue "AI GLU 114": "OE1" <-> "OE2" Residue "AI TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI ARG 160": "NH1" <-> "NH2" Residue "AI ARG 163": "NH1" <-> "NH2" Residue "AI ARG 210": "NH1" <-> "NH2" Residue "AI GLU 235": "OE1" <-> "OE2" Residue "AI PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ ARG 72": "NH1" <-> "NH2" Residue "AJ ARG 76": "NH1" <-> "NH2" Residue "AJ ASP 89": "OD1" <-> "OD2" Residue "AJ ASP 94": "OD1" <-> "OD2" Residue "AJ GLU 114": "OE1" <-> "OE2" Residue "AJ TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ ARG 160": "NH1" <-> "NH2" Residue "AJ ARG 163": "NH1" <-> "NH2" Residue "AJ ARG 210": "NH1" <-> "NH2" Residue "AJ GLU 235": "OE1" <-> "OE2" Residue "AJ PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ARG 72": "NH1" <-> "NH2" Residue "AK ARG 76": "NH1" <-> "NH2" Residue "AK ASP 89": "OD1" <-> "OD2" Residue "AK ASP 94": "OD1" <-> "OD2" Residue "AK GLU 114": "OE1" <-> "OE2" Residue "AK TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK ARG 160": "NH1" <-> "NH2" Residue "AK ARG 163": "NH1" <-> "NH2" Residue "AK ARG 210": "NH1" <-> "NH2" Residue "AK GLU 235": "OE1" <-> "OE2" Residue "AK PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ARG 72": "NH1" <-> "NH2" Residue "AL ARG 76": "NH1" <-> "NH2" Residue "AL ASP 89": "OD1" <-> "OD2" Residue "AL ASP 94": "OD1" <-> "OD2" Residue "AL GLU 114": "OE1" <-> "OE2" Residue "AL TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ARG 160": "NH1" <-> "NH2" Residue "AL ARG 163": "NH1" <-> "NH2" Residue "AL ARG 210": "NH1" <-> "NH2" Residue "AL GLU 235": "OE1" <-> "OE2" Residue "AL PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM ARG 72": "NH1" <-> "NH2" Residue "AM ARG 76": "NH1" <-> "NH2" Residue "AM ASP 89": "OD1" <-> "OD2" Residue "AM ASP 94": "OD1" <-> "OD2" Residue "AM GLU 114": "OE1" <-> "OE2" Residue "AM TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM ARG 160": "NH1" <-> "NH2" Residue "AM ARG 163": "NH1" <-> "NH2" Residue "AM ARG 210": "NH1" <-> "NH2" Residue "AM GLU 235": "OE1" <-> "OE2" Residue "AM PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN ARG 72": "NH1" <-> "NH2" Residue "AN ARG 76": "NH1" <-> "NH2" Residue "AN ASP 89": "OD1" <-> "OD2" Residue "AN ASP 94": "OD1" <-> "OD2" Residue "AN GLU 114": "OE1" <-> "OE2" Residue "AN TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN ARG 160": "NH1" <-> "NH2" Residue "AN ARG 163": "NH1" <-> "NH2" Residue "AN ARG 210": "NH1" <-> "NH2" Residue "AN GLU 235": "OE1" <-> "OE2" Residue "AN PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO ARG 72": "NH1" <-> "NH2" Residue "AO ARG 76": "NH1" <-> "NH2" Residue "AO ASP 89": "OD1" <-> "OD2" Residue "AO ASP 94": "OD1" <-> "OD2" Residue "AO GLU 114": "OE1" <-> "OE2" Residue "AO TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO ARG 160": "NH1" <-> "NH2" Residue "AO ARG 163": "NH1" <-> "NH2" Residue "AO ARG 210": "NH1" <-> "NH2" Residue "AO GLU 235": "OE1" <-> "OE2" Residue "AO PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP ARG 72": "NH1" <-> "NH2" Residue "AP ARG 76": "NH1" <-> "NH2" Residue "AP ASP 89": "OD1" <-> "OD2" Residue "AP ASP 94": "OD1" <-> "OD2" Residue "AP GLU 114": "OE1" <-> "OE2" Residue "AP TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP ARG 160": "NH1" <-> "NH2" Residue "AP ARG 163": "NH1" <-> "NH2" Residue "AP ARG 210": "NH1" <-> "NH2" Residue "AP GLU 235": "OE1" <-> "OE2" Residue "AP PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ ARG 72": "NH1" <-> "NH2" Residue "AQ ARG 76": "NH1" <-> "NH2" Residue "AQ ASP 89": "OD1" <-> "OD2" Residue "AQ ASP 94": "OD1" <-> "OD2" Residue "AQ GLU 114": "OE1" <-> "OE2" Residue "AQ TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ ARG 160": "NH1" <-> "NH2" Residue "AQ ARG 163": "NH1" <-> "NH2" Residue "AQ ARG 210": "NH1" <-> "NH2" Residue "AQ GLU 235": "OE1" <-> "OE2" Residue "AQ PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR ARG 72": "NH1" <-> "NH2" Residue "AR ARG 76": "NH1" <-> "NH2" Residue "AR ASP 89": "OD1" <-> "OD2" Residue "AR ASP 94": "OD1" <-> "OD2" Residue "AR GLU 114": "OE1" <-> "OE2" Residue "AR TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR ARG 160": "NH1" <-> "NH2" Residue "AR ARG 163": "NH1" <-> "NH2" Residue "AR ARG 210": "NH1" <-> "NH2" Residue "AR GLU 235": "OE1" <-> "OE2" Residue "AR PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.35s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 154880 Number of models: 1 Model: "" Number of chains: 80 Chain: "A" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "B" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "C" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "D" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "E" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "F" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "G" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "H" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "I" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "J" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "K" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "L" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "M" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "N" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "O" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "P" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "Q" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "R" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "S" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "T" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "U" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "V" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "W" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "X" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "Y" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "Z" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "0" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "1" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "2" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "3" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "4" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "5" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "6" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "7" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "8" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "9" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "a" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "b" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "c" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "d" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "e" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "f" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "g" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "h" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "i" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "j" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "k" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "l" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "m" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "n" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "o" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "p" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "q" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "r" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "s" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "t" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "u" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "v" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "w" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "x" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "y" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "z" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AA" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AB" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AC" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AD" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AE" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AF" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AG" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AH" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AI" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AJ" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AK" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AL" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AM" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AN" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AO" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AP" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AQ" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain: "AR" Number of atoms: 1936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1936 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Time building chain proxies: 57.43, per 1000 atoms: 0.37 Number of scatterers: 154880 At special positions: 0 Unit cell: (354.192, 353.064, 235.752, 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 1280 16.00 O 29120 8.00 N 28000 7.00 C 96480 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: 48.97 Conformation dependent library (CDL) restraints added in 21.3 seconds 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 37600 Finding SS restraints... Secondary structure from input PDB file: 1120 helices and 0 sheets defined 86.1% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.20 Creating SS restraints... Processing helix chain 'A' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE A 14 " --> pdb=" O TYR A 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE A 15 " --> pdb=" O VAL A 11 " (cutoff:3.500A) Processing helix chain 'A' and resid 18 through 32 Processing helix chain 'A' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG A 49 " --> pdb=" O TRP A 45 " (cutoff:3.500A) Processing helix chain 'A' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU A 66 " --> pdb=" O PHE A 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR A 67 " --> pdb=" O VAL A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN A 81 " --> pdb=" O ARG A 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 88 No H-bonds generated for 'chain 'A' and resid 86 through 88' Processing helix chain 'A' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET A 93 " --> pdb=" O ASP A 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS A 95 " --> pdb=" O ASN A 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS A 102 " --> pdb=" O LYS A 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG A 105 " --> pdb=" O ARG A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 108 through 117 Processing helix chain 'A' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU A 124 " --> pdb=" O SER A 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA A 125 " --> pdb=" O ALA A 121 " (cutoff:3.500A) Processing helix chain 'A' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS A 162 " --> pdb=" O GLN A 158 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET A 189 " --> pdb=" O THR A 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU A 190 " --> pdb=" O ALA A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU A 201 " --> pdb=" O GLU A 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA A 215 " --> pdb=" O GLN A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER A 226 " --> pdb=" O PRO A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP A 232 " --> pdb=" O GLY A 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU A 234 " --> pdb=" O LYS A 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU A 235 " --> pdb=" O ASN A 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU A 237 " --> pdb=" O LEU A 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN A 249 " --> pdb=" O GLY A 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG A 250 " --> pdb=" O VAL A 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE A 251 " --> pdb=" O GLN A 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS A 252 " --> pdb=" O MET A 248 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE B 14 " --> pdb=" O TYR B 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE B 15 " --> pdb=" O VAL B 11 " (cutoff:3.500A) Processing helix chain 'B' and resid 18 through 32 Processing helix chain 'B' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG B 49 " --> pdb=" O TRP B 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU B 66 " --> pdb=" O PHE B 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR B 67 " --> pdb=" O VAL B 63 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN B 81 " --> pdb=" O ARG B 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 88 No H-bonds generated for 'chain 'B' and resid 86 through 88' Processing helix chain 'B' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET B 93 " --> pdb=" O ASP B 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS B 95 " --> pdb=" O ASN B 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS B 102 " --> pdb=" O LYS B 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG B 105 " --> pdb=" O ARG B 101 " (cutoff:3.500A) Processing helix chain 'B' and resid 108 through 117 Processing helix chain 'B' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU B 124 " --> pdb=" O SER B 120 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA B 125 " --> pdb=" O ALA B 121 " (cutoff:3.500A) Processing helix chain 'B' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS B 162 " --> pdb=" O GLN B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET B 189 " --> pdb=" O THR B 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU B 190 " --> pdb=" O ALA B 186 " (cutoff:3.500A) Processing helix chain 'B' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU B 201 " --> pdb=" O GLU B 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA B 215 " --> pdb=" O GLN B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER B 226 " --> pdb=" O PRO B 223 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP B 232 " --> pdb=" O GLY B 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU B 234 " --> pdb=" O LYS B 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU B 235 " --> pdb=" O ASN B 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU B 237 " --> pdb=" O LEU B 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN B 249 " --> pdb=" O GLY B 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG B 250 " --> pdb=" O VAL B 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE B 251 " --> pdb=" O GLN B 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS B 252 " --> pdb=" O MET B 248 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE C 14 " --> pdb=" O TYR C 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE C 15 " --> pdb=" O VAL C 11 " (cutoff:3.500A) Processing helix chain 'C' and resid 18 through 32 Processing helix chain 'C' and resid 38 through 49 removed outlier: 3.639A pdb=" N ARG C 49 " --> pdb=" O TRP C 45 " (cutoff:3.500A) Processing helix chain 'C' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU C 66 " --> pdb=" O PHE C 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR C 67 " --> pdb=" O VAL C 63 " (cutoff:3.500A) Processing helix chain 'C' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN C 81 " --> pdb=" O ARG C 77 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 88 No H-bonds generated for 'chain 'C' and resid 86 through 88' Processing helix chain 'C' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET C 93 " --> pdb=" O ASP C 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS C 95 " --> pdb=" O ASN C 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS C 102 " --> pdb=" O LYS C 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG C 105 " --> pdb=" O ARG C 101 " (cutoff:3.500A) Processing helix chain 'C' and resid 108 through 117 Processing helix chain 'C' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU C 124 " --> pdb=" O SER C 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA C 125 " --> pdb=" O ALA C 121 " (cutoff:3.500A) Processing helix chain 'C' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS C 162 " --> pdb=" O GLN C 158 " (cutoff:3.500A) Processing helix chain 'C' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET C 189 " --> pdb=" O THR C 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU C 190 " --> pdb=" O ALA C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU C 201 " --> pdb=" O GLU C 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA C 215 " --> pdb=" O GLN C 211 " (cutoff:3.500A) Processing helix chain 'C' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER C 226 " --> pdb=" O PRO C 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP C 232 " --> pdb=" O GLY C 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU C 234 " --> pdb=" O LYS C 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU C 235 " --> pdb=" O ASN C 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU C 237 " --> pdb=" O LEU C 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN C 249 " --> pdb=" O GLY C 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG C 250 " --> pdb=" O VAL C 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE C 251 " --> pdb=" O GLN C 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS C 252 " --> pdb=" O MET C 248 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE D 14 " --> pdb=" O TYR D 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE D 15 " --> pdb=" O VAL D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 18 through 32 Processing helix chain 'D' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG D 49 " --> pdb=" O TRP D 45 " (cutoff:3.500A) Processing helix chain 'D' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU D 66 " --> pdb=" O PHE D 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR D 67 " --> pdb=" O VAL D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN D 81 " --> pdb=" O ARG D 77 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 88 No H-bonds generated for 'chain 'D' and resid 86 through 88' Processing helix chain 'D' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET D 93 " --> pdb=" O ASP D 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS D 95 " --> pdb=" O ASN D 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS D 102 " --> pdb=" O LYS D 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG D 105 " --> pdb=" O ARG D 101 " (cutoff:3.500A) Processing helix chain 'D' and resid 108 through 117 Processing helix chain 'D' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU D 124 " --> pdb=" O SER D 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA D 125 " --> pdb=" O ALA D 121 " (cutoff:3.500A) Processing helix chain 'D' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS D 162 " --> pdb=" O GLN D 158 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET D 189 " --> pdb=" O THR D 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU D 190 " --> pdb=" O ALA D 186 " (cutoff:3.500A) Processing helix chain 'D' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU D 201 " --> pdb=" O GLU D 197 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA D 215 " --> pdb=" O GLN D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER D 226 " --> pdb=" O PRO D 223 " (cutoff:3.500A) Processing helix chain 'D' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP D 232 " --> pdb=" O GLY D 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU D 234 " --> pdb=" O LYS D 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU D 235 " --> pdb=" O ASN D 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU D 237 " --> pdb=" O LEU D 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN D 249 " --> pdb=" O GLY D 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG D 250 " --> pdb=" O VAL D 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE D 251 " --> pdb=" O GLN D 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS D 252 " --> pdb=" O MET D 248 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE E 14 " --> pdb=" O TYR E 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE E 15 " --> pdb=" O VAL E 11 " (cutoff:3.500A) Processing helix chain 'E' and resid 18 through 32 Processing helix chain 'E' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG E 49 " --> pdb=" O TRP E 45 " (cutoff:3.500A) Processing helix chain 'E' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU E 66 " --> pdb=" O PHE E 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR E 67 " --> pdb=" O VAL E 63 " (cutoff:3.500A) Processing helix chain 'E' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN E 81 " --> pdb=" O ARG E 77 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 88 No H-bonds generated for 'chain 'E' and resid 86 through 88' Processing helix chain 'E' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET E 93 " --> pdb=" O ASP E 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS E 95 " --> pdb=" O ASN E 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS E 102 " --> pdb=" O LYS E 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG E 105 " --> pdb=" O ARG E 101 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 117 Processing helix chain 'E' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU E 124 " --> pdb=" O SER E 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA E 125 " --> pdb=" O ALA E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS E 162 " --> pdb=" O GLN E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET E 189 " --> pdb=" O THR E 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) Processing helix chain 'E' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU E 201 " --> pdb=" O GLU E 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA E 215 " --> pdb=" O GLN E 211 " (cutoff:3.500A) Processing helix chain 'E' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER E 226 " --> pdb=" O PRO E 223 " (cutoff:3.500A) Processing helix chain 'E' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP E 232 " --> pdb=" O GLY E 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU E 234 " --> pdb=" O LYS E 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU E 235 " --> pdb=" O ASN E 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU E 237 " --> pdb=" O LEU E 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN E 249 " --> pdb=" O GLY E 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG E 250 " --> pdb=" O VAL E 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE E 251 " --> pdb=" O GLN E 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS E 252 " --> pdb=" O MET E 248 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE F 14 " --> pdb=" O TYR F 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE F 15 " --> pdb=" O VAL F 11 " (cutoff:3.500A) Processing helix chain 'F' and resid 18 through 32 Processing helix chain 'F' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG F 49 " --> pdb=" O TRP F 45 " (cutoff:3.500A) Processing helix chain 'F' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU F 66 " --> pdb=" O PHE F 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR F 67 " --> pdb=" O VAL F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN F 81 " --> pdb=" O ARG F 77 " (cutoff:3.500A) Processing helix chain 'F' and resid 86 through 88 No H-bonds generated for 'chain 'F' and resid 86 through 88' Processing helix chain 'F' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET F 93 " --> pdb=" O ASP F 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS F 95 " --> pdb=" O ASN F 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS F 102 " --> pdb=" O LYS F 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG F 105 " --> pdb=" O ARG F 101 " (cutoff:3.500A) Processing helix chain 'F' and resid 108 through 117 Processing helix chain 'F' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU F 124 " --> pdb=" O SER F 120 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA F 125 " --> pdb=" O ALA F 121 " (cutoff:3.500A) Processing helix chain 'F' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS F 162 " --> pdb=" O GLN F 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET F 189 " --> pdb=" O THR F 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU F 190 " --> pdb=" O ALA F 186 " (cutoff:3.500A) Processing helix chain 'F' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA F 215 " --> pdb=" O GLN F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER F 226 " --> pdb=" O PRO F 223 " (cutoff:3.500A) Processing helix chain 'F' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP F 232 " --> pdb=" O GLY F 228 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU F 234 " --> pdb=" O LYS F 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU F 235 " --> pdb=" O ASN F 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU F 237 " --> pdb=" O LEU F 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN F 249 " --> pdb=" O GLY F 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG F 250 " --> pdb=" O VAL F 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE F 251 " --> pdb=" O GLN F 247 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS F 252 " --> pdb=" O MET F 248 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE G 14 " --> pdb=" O TYR G 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE G 15 " --> pdb=" O VAL G 11 " (cutoff:3.500A) Processing helix chain 'G' and resid 18 through 32 Processing helix chain 'G' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG G 49 " --> pdb=" O TRP G 45 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU G 66 " --> pdb=" O PHE G 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR G 67 " --> pdb=" O VAL G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 85 removed outlier: 3.558A pdb=" N GLN G 81 " --> pdb=" O ARG G 77 " (cutoff:3.500A) Processing helix chain 'G' and resid 86 through 88 No H-bonds generated for 'chain 'G' and resid 86 through 88' Processing helix chain 'G' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET G 93 " --> pdb=" O ASP G 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS G 95 " --> pdb=" O ASN G 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS G 102 " --> pdb=" O LYS G 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG G 105 " --> pdb=" O ARG G 101 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 117 Processing helix chain 'G' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU G 124 " --> pdb=" O SER G 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA G 125 " --> pdb=" O ALA G 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS G 162 " --> pdb=" O GLN G 158 " (cutoff:3.500A) Processing helix chain 'G' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET G 189 " --> pdb=" O THR G 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU G 190 " --> pdb=" O ALA G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU G 201 " --> pdb=" O GLU G 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA G 215 " --> pdb=" O GLN G 211 " (cutoff:3.500A) Processing helix chain 'G' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER G 226 " --> pdb=" O PRO G 223 " (cutoff:3.500A) Processing helix chain 'G' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP G 232 " --> pdb=" O GLY G 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU G 234 " --> pdb=" O LYS G 230 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU G 235 " --> pdb=" O ASN G 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU G 237 " --> pdb=" O LEU G 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN G 249 " --> pdb=" O GLY G 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG G 250 " --> pdb=" O VAL G 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE G 251 " --> pdb=" O GLN G 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS G 252 " --> pdb=" O MET G 248 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE H 14 " --> pdb=" O TYR H 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE H 15 " --> pdb=" O VAL H 11 " (cutoff:3.500A) Processing helix chain 'H' and resid 18 through 32 Processing helix chain 'H' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG H 49 " --> pdb=" O TRP H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 68 removed outlier: 3.511A pdb=" N LEU H 66 " --> pdb=" O PHE H 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR H 67 " --> pdb=" O VAL H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN H 81 " --> pdb=" O ARG H 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 86 through 88 No H-bonds generated for 'chain 'H' and resid 86 through 88' Processing helix chain 'H' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET H 93 " --> pdb=" O ASP H 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS H 95 " --> pdb=" O ASN H 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS H 102 " --> pdb=" O LYS H 98 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARG H 105 " --> pdb=" O ARG H 101 " (cutoff:3.500A) Processing helix chain 'H' and resid 108 through 117 Processing helix chain 'H' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU H 124 " --> pdb=" O SER H 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA H 125 " --> pdb=" O ALA H 121 " (cutoff:3.500A) Processing helix chain 'H' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS H 162 " --> pdb=" O GLN H 158 " (cutoff:3.500A) Processing helix chain 'H' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET H 189 " --> pdb=" O THR H 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU H 190 " --> pdb=" O ALA H 186 " (cutoff:3.500A) Processing helix chain 'H' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU H 201 " --> pdb=" O GLU H 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA H 215 " --> pdb=" O GLN H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER H 226 " --> pdb=" O PRO H 223 " (cutoff:3.500A) Processing helix chain 'H' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP H 232 " --> pdb=" O GLY H 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU H 234 " --> pdb=" O LYS H 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU H 235 " --> pdb=" O ASN H 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU H 237 " --> pdb=" O LEU H 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN H 249 " --> pdb=" O GLY H 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG H 250 " --> pdb=" O VAL H 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE H 251 " --> pdb=" O GLN H 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS H 252 " --> pdb=" O MET H 248 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE I 14 " --> pdb=" O TYR I 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE I 15 " --> pdb=" O VAL I 11 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 32 Processing helix chain 'I' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG I 49 " --> pdb=" O TRP I 45 " (cutoff:3.500A) Processing helix chain 'I' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU I 66 " --> pdb=" O PHE I 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR I 67 " --> pdb=" O VAL I 63 " (cutoff:3.500A) Processing helix chain 'I' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN I 81 " --> pdb=" O ARG I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 86 through 88 No H-bonds generated for 'chain 'I' and resid 86 through 88' Processing helix chain 'I' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET I 93 " --> pdb=" O ASP I 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS I 95 " --> pdb=" O ASN I 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS I 102 " --> pdb=" O LYS I 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG I 105 " --> pdb=" O ARG I 101 " (cutoff:3.500A) Processing helix chain 'I' and resid 108 through 117 Processing helix chain 'I' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU I 124 " --> pdb=" O SER I 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA I 125 " --> pdb=" O ALA I 121 " (cutoff:3.500A) Processing helix chain 'I' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS I 162 " --> pdb=" O GLN I 158 " (cutoff:3.500A) Processing helix chain 'I' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET I 189 " --> pdb=" O THR I 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU I 190 " --> pdb=" O ALA I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU I 201 " --> pdb=" O GLU I 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA I 215 " --> pdb=" O GLN I 211 " (cutoff:3.500A) Processing helix chain 'I' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER I 226 " --> pdb=" O PRO I 223 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP I 232 " --> pdb=" O GLY I 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU I 234 " --> pdb=" O LYS I 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU I 235 " --> pdb=" O ASN I 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU I 237 " --> pdb=" O LEU I 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN I 249 " --> pdb=" O GLY I 245 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG I 250 " --> pdb=" O VAL I 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE I 251 " --> pdb=" O GLN I 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS I 252 " --> pdb=" O MET I 248 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE J 14 " --> pdb=" O TYR J 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE J 15 " --> pdb=" O VAL J 11 " (cutoff:3.500A) Processing helix chain 'J' and resid 18 through 32 Processing helix chain 'J' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG J 49 " --> pdb=" O TRP J 45 " (cutoff:3.500A) Processing helix chain 'J' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU J 66 " --> pdb=" O PHE J 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR J 67 " --> pdb=" O VAL J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN J 81 " --> pdb=" O ARG J 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 86 through 88 No H-bonds generated for 'chain 'J' and resid 86 through 88' Processing helix chain 'J' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET J 93 " --> pdb=" O ASP J 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS J 95 " --> pdb=" O ASN J 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS J 102 " --> pdb=" O LYS J 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG J 105 " --> pdb=" O ARG J 101 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 117 Processing helix chain 'J' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU J 124 " --> pdb=" O SER J 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA J 125 " --> pdb=" O ALA J 121 " (cutoff:3.500A) Processing helix chain 'J' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS J 162 " --> pdb=" O GLN J 158 " (cutoff:3.500A) Processing helix chain 'J' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET J 189 " --> pdb=" O THR J 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU J 190 " --> pdb=" O ALA J 186 " (cutoff:3.500A) Processing helix chain 'J' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU J 201 " --> pdb=" O GLU J 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA J 215 " --> pdb=" O GLN J 211 " (cutoff:3.500A) Processing helix chain 'J' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER J 226 " --> pdb=" O PRO J 223 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP J 232 " --> pdb=" O GLY J 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU J 234 " --> pdb=" O LYS J 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU J 235 " --> pdb=" O ASN J 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU J 237 " --> pdb=" O LEU J 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN J 249 " --> pdb=" O GLY J 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG J 250 " --> pdb=" O VAL J 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE J 251 " --> pdb=" O GLN J 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS J 252 " --> pdb=" O MET J 248 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE K 14 " --> pdb=" O TYR K 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE K 15 " --> pdb=" O VAL K 11 " (cutoff:3.500A) Processing helix chain 'K' and resid 18 through 32 Processing helix chain 'K' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG K 49 " --> pdb=" O TRP K 45 " (cutoff:3.500A) Processing helix chain 'K' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU K 66 " --> pdb=" O PHE K 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR K 67 " --> pdb=" O VAL K 63 " (cutoff:3.500A) Processing helix chain 'K' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN K 81 " --> pdb=" O ARG K 77 " (cutoff:3.500A) Processing helix chain 'K' and resid 86 through 88 No H-bonds generated for 'chain 'K' and resid 86 through 88' Processing helix chain 'K' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET K 93 " --> pdb=" O ASP K 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS K 95 " --> pdb=" O ASN K 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS K 102 " --> pdb=" O LYS K 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG K 105 " --> pdb=" O ARG K 101 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 117 Processing helix chain 'K' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU K 124 " --> pdb=" O SER K 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA K 125 " --> pdb=" O ALA K 121 " (cutoff:3.500A) Processing helix chain 'K' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS K 162 " --> pdb=" O GLN K 158 " (cutoff:3.500A) Processing helix chain 'K' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET K 189 " --> pdb=" O THR K 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU K 190 " --> pdb=" O ALA K 186 " (cutoff:3.500A) Processing helix chain 'K' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU K 201 " --> pdb=" O GLU K 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA K 215 " --> pdb=" O GLN K 211 " (cutoff:3.500A) Processing helix chain 'K' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER K 226 " --> pdb=" O PRO K 223 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP K 232 " --> pdb=" O GLY K 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU K 234 " --> pdb=" O LYS K 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU K 235 " --> pdb=" O ASN K 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU K 237 " --> pdb=" O LEU K 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN K 249 " --> pdb=" O GLY K 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG K 250 " --> pdb=" O VAL K 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE K 251 " --> pdb=" O GLN K 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS K 252 " --> pdb=" O MET K 248 " (cutoff:3.500A) Processing helix chain 'L' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE L 14 " --> pdb=" O TYR L 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE L 15 " --> pdb=" O VAL L 11 " (cutoff:3.500A) Processing helix chain 'L' and resid 18 through 32 Processing helix chain 'L' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG L 49 " --> pdb=" O TRP L 45 " (cutoff:3.500A) Processing helix chain 'L' and resid 53 through 68 removed outlier: 3.511A pdb=" N LEU L 66 " --> pdb=" O PHE L 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN L 81 " --> pdb=" O ARG L 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 86 through 88 No H-bonds generated for 'chain 'L' and resid 86 through 88' Processing helix chain 'L' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET L 93 " --> pdb=" O ASP L 89 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS L 95 " --> pdb=" O ASN L 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS L 102 " --> pdb=" O LYS L 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG L 105 " --> pdb=" O ARG L 101 " (cutoff:3.500A) Processing helix chain 'L' and resid 108 through 117 Processing helix chain 'L' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU L 124 " --> pdb=" O SER L 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA L 125 " --> pdb=" O ALA L 121 " (cutoff:3.500A) Processing helix chain 'L' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS L 162 " --> pdb=" O GLN L 158 " (cutoff:3.500A) Processing helix chain 'L' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET L 189 " --> pdb=" O THR L 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU L 190 " --> pdb=" O ALA L 186 " (cutoff:3.500A) Processing helix chain 'L' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU L 201 " --> pdb=" O GLU L 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA L 215 " --> pdb=" O GLN L 211 " (cutoff:3.500A) Processing helix chain 'L' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER L 226 " --> pdb=" O PRO L 223 " (cutoff:3.500A) Processing helix chain 'L' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP L 232 " --> pdb=" O GLY L 228 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU L 234 " --> pdb=" O LYS L 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU L 235 " --> pdb=" O ASN L 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU L 237 " --> pdb=" O LEU L 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN L 249 " --> pdb=" O GLY L 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG L 250 " --> pdb=" O VAL L 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE L 251 " --> pdb=" O GLN L 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS L 252 " --> pdb=" O MET L 248 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE M 14 " --> pdb=" O TYR M 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE M 15 " --> pdb=" O VAL M 11 " (cutoff:3.500A) Processing helix chain 'M' and resid 18 through 32 Processing helix chain 'M' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG M 49 " --> pdb=" O TRP M 45 " (cutoff:3.500A) Processing helix chain 'M' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU M 66 " --> pdb=" O PHE M 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR M 67 " --> pdb=" O VAL M 63 " (cutoff:3.500A) Processing helix chain 'M' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN M 81 " --> pdb=" O ARG M 77 " (cutoff:3.500A) Processing helix chain 'M' and resid 86 through 88 No H-bonds generated for 'chain 'M' and resid 86 through 88' Processing helix chain 'M' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET M 93 " --> pdb=" O ASP M 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS M 95 " --> pdb=" O ASN M 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS M 102 " --> pdb=" O LYS M 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG M 105 " --> pdb=" O ARG M 101 " (cutoff:3.500A) Processing helix chain 'M' and resid 108 through 117 Processing helix chain 'M' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU M 124 " --> pdb=" O SER M 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS M 162 " --> pdb=" O GLN M 158 " (cutoff:3.500A) Processing helix chain 'M' and resid 170 through 192 removed outlier: 3.669A pdb=" N MET M 189 " --> pdb=" O THR M 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU M 190 " --> pdb=" O ALA M 186 " (cutoff:3.500A) Processing helix chain 'M' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU M 201 " --> pdb=" O GLU M 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA M 215 " --> pdb=" O GLN M 211 " (cutoff:3.500A) Processing helix chain 'M' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER M 226 " --> pdb=" O PRO M 223 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP M 232 " --> pdb=" O GLY M 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU M 234 " --> pdb=" O LYS M 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU M 235 " --> pdb=" O ASN M 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU M 237 " --> pdb=" O LEU M 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN M 249 " --> pdb=" O GLY M 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG M 250 " --> pdb=" O VAL M 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE M 251 " --> pdb=" O GLN M 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS M 252 " --> pdb=" O MET M 248 " (cutoff:3.500A) Processing helix chain 'N' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE N 14 " --> pdb=" O TYR N 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE N 15 " --> pdb=" O VAL N 11 " (cutoff:3.500A) Processing helix chain 'N' and resid 18 through 32 Processing helix chain 'N' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG N 49 " --> pdb=" O TRP N 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU N 66 " --> pdb=" O PHE N 62 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR N 67 " --> pdb=" O VAL N 63 " (cutoff:3.500A) Processing helix chain 'N' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN N 81 " --> pdb=" O ARG N 77 " (cutoff:3.500A) Processing helix chain 'N' and resid 86 through 88 No H-bonds generated for 'chain 'N' and resid 86 through 88' Processing helix chain 'N' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET N 93 " --> pdb=" O ASP N 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS N 95 " --> pdb=" O ASN N 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS N 102 " --> pdb=" O LYS N 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG N 105 " --> pdb=" O ARG N 101 " (cutoff:3.500A) Processing helix chain 'N' and resid 108 through 117 Processing helix chain 'N' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU N 124 " --> pdb=" O SER N 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA N 125 " --> pdb=" O ALA N 121 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS N 162 " --> pdb=" O GLN N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET N 189 " --> pdb=" O THR N 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU N 190 " --> pdb=" O ALA N 186 " (cutoff:3.500A) Processing helix chain 'N' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU N 201 " --> pdb=" O GLU N 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA N 215 " --> pdb=" O GLN N 211 " (cutoff:3.500A) Processing helix chain 'N' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER N 226 " --> pdb=" O PRO N 223 " (cutoff:3.500A) Processing helix chain 'N' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP N 232 " --> pdb=" O GLY N 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU N 234 " --> pdb=" O LYS N 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU N 235 " --> pdb=" O ASN N 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU N 237 " --> pdb=" O LEU N 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN N 249 " --> pdb=" O GLY N 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG N 250 " --> pdb=" O VAL N 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE N 251 " --> pdb=" O GLN N 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS N 252 " --> pdb=" O MET N 248 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE O 14 " --> pdb=" O TYR O 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE O 15 " --> pdb=" O VAL O 11 " (cutoff:3.500A) Processing helix chain 'O' and resid 18 through 32 Processing helix chain 'O' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG O 49 " --> pdb=" O TRP O 45 " (cutoff:3.500A) Processing helix chain 'O' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU O 66 " --> pdb=" O PHE O 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR O 67 " --> pdb=" O VAL O 63 " (cutoff:3.500A) Processing helix chain 'O' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN O 81 " --> pdb=" O ARG O 77 " (cutoff:3.500A) Processing helix chain 'O' and resid 86 through 88 No H-bonds generated for 'chain 'O' and resid 86 through 88' Processing helix chain 'O' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET O 93 " --> pdb=" O ASP O 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS O 95 " --> pdb=" O ASN O 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS O 102 " --> pdb=" O LYS O 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG O 105 " --> pdb=" O ARG O 101 " (cutoff:3.500A) Processing helix chain 'O' and resid 108 through 117 Processing helix chain 'O' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU O 124 " --> pdb=" O SER O 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA O 125 " --> pdb=" O ALA O 121 " (cutoff:3.500A) Processing helix chain 'O' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS O 162 " --> pdb=" O GLN O 158 " (cutoff:3.500A) Processing helix chain 'O' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET O 189 " --> pdb=" O THR O 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU O 190 " --> pdb=" O ALA O 186 " (cutoff:3.500A) Processing helix chain 'O' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU O 201 " --> pdb=" O GLU O 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA O 215 " --> pdb=" O GLN O 211 " (cutoff:3.500A) Processing helix chain 'O' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER O 226 " --> pdb=" O PRO O 223 " (cutoff:3.500A) Processing helix chain 'O' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP O 232 " --> pdb=" O GLY O 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU O 234 " --> pdb=" O LYS O 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU O 235 " --> pdb=" O ASN O 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU O 237 " --> pdb=" O LEU O 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN O 249 " --> pdb=" O GLY O 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG O 250 " --> pdb=" O VAL O 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE O 251 " --> pdb=" O GLN O 247 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS O 252 " --> pdb=" O MET O 248 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE P 14 " --> pdb=" O TYR P 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE P 15 " --> pdb=" O VAL P 11 " (cutoff:3.500A) Processing helix chain 'P' and resid 18 through 32 Processing helix chain 'P' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG P 49 " --> pdb=" O TRP P 45 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU P 66 " --> pdb=" O PHE P 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR P 67 " --> pdb=" O VAL P 63 " (cutoff:3.500A) Processing helix chain 'P' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN P 81 " --> pdb=" O ARG P 77 " (cutoff:3.500A) Processing helix chain 'P' and resid 86 through 88 No H-bonds generated for 'chain 'P' and resid 86 through 88' Processing helix chain 'P' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET P 93 " --> pdb=" O ASP P 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS P 95 " --> pdb=" O ASN P 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS P 102 " --> pdb=" O LYS P 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG P 105 " --> pdb=" O ARG P 101 " (cutoff:3.500A) Processing helix chain 'P' and resid 108 through 117 Processing helix chain 'P' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU P 124 " --> pdb=" O SER P 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA P 125 " --> pdb=" O ALA P 121 " (cutoff:3.500A) Processing helix chain 'P' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS P 162 " --> pdb=" O GLN P 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET P 189 " --> pdb=" O THR P 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU P 190 " --> pdb=" O ALA P 186 " (cutoff:3.500A) Processing helix chain 'P' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU P 201 " --> pdb=" O GLU P 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA P 215 " --> pdb=" O GLN P 211 " (cutoff:3.500A) Processing helix chain 'P' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER P 226 " --> pdb=" O PRO P 223 " (cutoff:3.500A) Processing helix chain 'P' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP P 232 " --> pdb=" O GLY P 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU P 234 " --> pdb=" O LYS P 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU P 235 " --> pdb=" O ASN P 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU P 237 " --> pdb=" O LEU P 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN P 249 " --> pdb=" O GLY P 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG P 250 " --> pdb=" O VAL P 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE P 251 " --> pdb=" O GLN P 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS P 252 " --> pdb=" O MET P 248 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE Q 14 " --> pdb=" O TYR Q 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE Q 15 " --> pdb=" O VAL Q 11 " (cutoff:3.500A) Processing helix chain 'Q' and resid 18 through 32 Processing helix chain 'Q' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG Q 49 " --> pdb=" O TRP Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU Q 66 " --> pdb=" O PHE Q 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR Q 67 " --> pdb=" O VAL Q 63 " (cutoff:3.500A) Processing helix chain 'Q' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN Q 81 " --> pdb=" O ARG Q 77 " (cutoff:3.500A) Processing helix chain 'Q' and resid 86 through 88 No H-bonds generated for 'chain 'Q' and resid 86 through 88' Processing helix chain 'Q' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET Q 93 " --> pdb=" O ASP Q 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS Q 95 " --> pdb=" O ASN Q 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS Q 102 " --> pdb=" O LYS Q 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG Q 105 " --> pdb=" O ARG Q 101 " (cutoff:3.500A) Processing helix chain 'Q' and resid 108 through 117 Processing helix chain 'Q' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU Q 124 " --> pdb=" O SER Q 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA Q 125 " --> pdb=" O ALA Q 121 " (cutoff:3.500A) Processing helix chain 'Q' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS Q 162 " --> pdb=" O GLN Q 158 " (cutoff:3.500A) Processing helix chain 'Q' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET Q 189 " --> pdb=" O THR Q 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU Q 190 " --> pdb=" O ALA Q 186 " (cutoff:3.500A) Processing helix chain 'Q' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU Q 201 " --> pdb=" O GLU Q 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA Q 215 " --> pdb=" O GLN Q 211 " (cutoff:3.500A) Processing helix chain 'Q' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER Q 226 " --> pdb=" O PRO Q 223 " (cutoff:3.500A) Processing helix chain 'Q' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP Q 232 " --> pdb=" O GLY Q 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU Q 234 " --> pdb=" O LYS Q 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU Q 235 " --> pdb=" O ASN Q 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU Q 237 " --> pdb=" O LEU Q 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN Q 249 " --> pdb=" O GLY Q 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG Q 250 " --> pdb=" O VAL Q 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE Q 251 " --> pdb=" O GLN Q 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS Q 252 " --> pdb=" O MET Q 248 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE R 14 " --> pdb=" O TYR R 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE R 15 " --> pdb=" O VAL R 11 " (cutoff:3.500A) Processing helix chain 'R' and resid 18 through 32 Processing helix chain 'R' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG R 49 " --> pdb=" O TRP R 45 " (cutoff:3.500A) Processing helix chain 'R' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU R 66 " --> pdb=" O PHE R 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR R 67 " --> pdb=" O VAL R 63 " (cutoff:3.500A) Processing helix chain 'R' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN R 81 " --> pdb=" O ARG R 77 " (cutoff:3.500A) Processing helix chain 'R' and resid 86 through 88 No H-bonds generated for 'chain 'R' and resid 86 through 88' Processing helix chain 'R' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET R 93 " --> pdb=" O ASP R 89 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS R 95 " --> pdb=" O ASN R 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS R 102 " --> pdb=" O LYS R 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG R 105 " --> pdb=" O ARG R 101 " (cutoff:3.500A) Processing helix chain 'R' and resid 108 through 117 Processing helix chain 'R' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU R 124 " --> pdb=" O SER R 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA R 125 " --> pdb=" O ALA R 121 " (cutoff:3.500A) Processing helix chain 'R' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS R 162 " --> pdb=" O GLN R 158 " (cutoff:3.500A) Processing helix chain 'R' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET R 189 " --> pdb=" O THR R 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU R 190 " --> pdb=" O ALA R 186 " (cutoff:3.500A) Processing helix chain 'R' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA R 215 " --> pdb=" O GLN R 211 " (cutoff:3.500A) Processing helix chain 'R' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER R 226 " --> pdb=" O PRO R 223 " (cutoff:3.500A) Processing helix chain 'R' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP R 232 " --> pdb=" O GLY R 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU R 234 " --> pdb=" O LYS R 230 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU R 235 " --> pdb=" O ASN R 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU R 237 " --> pdb=" O LEU R 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN R 249 " --> pdb=" O GLY R 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG R 250 " --> pdb=" O VAL R 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE R 251 " --> pdb=" O GLN R 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS R 252 " --> pdb=" O MET R 248 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE S 14 " --> pdb=" O TYR S 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE S 15 " --> pdb=" O VAL S 11 " (cutoff:3.500A) Processing helix chain 'S' and resid 18 through 32 Processing helix chain 'S' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG S 49 " --> pdb=" O TRP S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU S 66 " --> pdb=" O PHE S 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR S 67 " --> pdb=" O VAL S 63 " (cutoff:3.500A) Processing helix chain 'S' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN S 81 " --> pdb=" O ARG S 77 " (cutoff:3.500A) Processing helix chain 'S' and resid 86 through 88 No H-bonds generated for 'chain 'S' and resid 86 through 88' Processing helix chain 'S' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET S 93 " --> pdb=" O ASP S 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS S 95 " --> pdb=" O ASN S 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS S 102 " --> pdb=" O LYS S 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG S 105 " --> pdb=" O ARG S 101 " (cutoff:3.500A) Processing helix chain 'S' and resid 108 through 117 Processing helix chain 'S' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU S 124 " --> pdb=" O SER S 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA S 125 " --> pdb=" O ALA S 121 " (cutoff:3.500A) Processing helix chain 'S' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS S 162 " --> pdb=" O GLN S 158 " (cutoff:3.500A) Processing helix chain 'S' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET S 189 " --> pdb=" O THR S 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU S 190 " --> pdb=" O ALA S 186 " (cutoff:3.500A) Processing helix chain 'S' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU S 201 " --> pdb=" O GLU S 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA S 215 " --> pdb=" O GLN S 211 " (cutoff:3.500A) Processing helix chain 'S' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER S 226 " --> pdb=" O PRO S 223 " (cutoff:3.500A) Processing helix chain 'S' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP S 232 " --> pdb=" O GLY S 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU S 234 " --> pdb=" O LYS S 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU S 235 " --> pdb=" O ASN S 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU S 237 " --> pdb=" O LEU S 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN S 249 " --> pdb=" O GLY S 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG S 250 " --> pdb=" O VAL S 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE S 251 " --> pdb=" O GLN S 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS S 252 " --> pdb=" O MET S 248 " (cutoff:3.500A) Processing helix chain 'T' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE T 14 " --> pdb=" O TYR T 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE T 15 " --> pdb=" O VAL T 11 " (cutoff:3.500A) Processing helix chain 'T' and resid 18 through 32 Processing helix chain 'T' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG T 49 " --> pdb=" O TRP T 45 " (cutoff:3.500A) Processing helix chain 'T' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU T 66 " --> pdb=" O PHE T 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR T 67 " --> pdb=" O VAL T 63 " (cutoff:3.500A) Processing helix chain 'T' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN T 81 " --> pdb=" O ARG T 77 " (cutoff:3.500A) Processing helix chain 'T' and resid 86 through 88 No H-bonds generated for 'chain 'T' and resid 86 through 88' Processing helix chain 'T' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET T 93 " --> pdb=" O ASP T 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS T 95 " --> pdb=" O ASN T 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS T 102 " --> pdb=" O LYS T 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG T 105 " --> pdb=" O ARG T 101 " (cutoff:3.500A) Processing helix chain 'T' and resid 108 through 117 Processing helix chain 'T' and resid 120 through 133 removed outlier: 3.544A pdb=" N LEU T 124 " --> pdb=" O SER T 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA T 125 " --> pdb=" O ALA T 121 " (cutoff:3.500A) Processing helix chain 'T' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS T 162 " --> pdb=" O GLN T 158 " (cutoff:3.500A) Processing helix chain 'T' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET T 189 " --> pdb=" O THR T 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU T 190 " --> pdb=" O ALA T 186 " (cutoff:3.500A) Processing helix chain 'T' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU T 201 " --> pdb=" O GLU T 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA T 215 " --> pdb=" O GLN T 211 " (cutoff:3.500A) Processing helix chain 'T' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER T 226 " --> pdb=" O PRO T 223 " (cutoff:3.500A) Processing helix chain 'T' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP T 232 " --> pdb=" O GLY T 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU T 234 " --> pdb=" O LYS T 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU T 235 " --> pdb=" O ASN T 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU T 237 " --> pdb=" O LEU T 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN T 249 " --> pdb=" O GLY T 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG T 250 " --> pdb=" O VAL T 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE T 251 " --> pdb=" O GLN T 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS T 252 " --> pdb=" O MET T 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE U 14 " --> pdb=" O TYR U 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE U 15 " --> pdb=" O VAL U 11 " (cutoff:3.500A) Processing helix chain 'U' and resid 18 through 32 Processing helix chain 'U' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG U 49 " --> pdb=" O TRP U 45 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU U 66 " --> pdb=" O PHE U 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR U 67 " --> pdb=" O VAL U 63 " (cutoff:3.500A) Processing helix chain 'U' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN U 81 " --> pdb=" O ARG U 77 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 88 No H-bonds generated for 'chain 'U' and resid 86 through 88' Processing helix chain 'U' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET U 93 " --> pdb=" O ASP U 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS U 95 " --> pdb=" O ASN U 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS U 102 " --> pdb=" O LYS U 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG U 105 " --> pdb=" O ARG U 101 " (cutoff:3.500A) Processing helix chain 'U' and resid 108 through 117 Processing helix chain 'U' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU U 124 " --> pdb=" O SER U 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA U 125 " --> pdb=" O ALA U 121 " (cutoff:3.500A) Processing helix chain 'U' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS U 162 " --> pdb=" O GLN U 158 " (cutoff:3.500A) Processing helix chain 'U' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET U 189 " --> pdb=" O THR U 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU U 190 " --> pdb=" O ALA U 186 " (cutoff:3.500A) Processing helix chain 'U' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU U 201 " --> pdb=" O GLU U 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA U 215 " --> pdb=" O GLN U 211 " (cutoff:3.500A) Processing helix chain 'U' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER U 226 " --> pdb=" O PRO U 223 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP U 232 " --> pdb=" O GLY U 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU U 234 " --> pdb=" O LYS U 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU U 235 " --> pdb=" O ASN U 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU U 237 " --> pdb=" O LEU U 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN U 249 " --> pdb=" O GLY U 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG U 250 " --> pdb=" O VAL U 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS U 252 " --> pdb=" O MET U 248 " (cutoff:3.500A) Processing helix chain 'V' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE V 14 " --> pdb=" O TYR V 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE V 15 " --> pdb=" O VAL V 11 " (cutoff:3.500A) Processing helix chain 'V' and resid 18 through 32 Processing helix chain 'V' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG V 49 " --> pdb=" O TRP V 45 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU V 66 " --> pdb=" O PHE V 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR V 67 " --> pdb=" O VAL V 63 " (cutoff:3.500A) Processing helix chain 'V' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN V 81 " --> pdb=" O ARG V 77 " (cutoff:3.500A) Processing helix chain 'V' and resid 86 through 88 No H-bonds generated for 'chain 'V' and resid 86 through 88' Processing helix chain 'V' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET V 93 " --> pdb=" O ASP V 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS V 95 " --> pdb=" O ASN V 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS V 102 " --> pdb=" O LYS V 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG V 105 " --> pdb=" O ARG V 101 " (cutoff:3.500A) Processing helix chain 'V' and resid 108 through 117 Processing helix chain 'V' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU V 124 " --> pdb=" O SER V 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA V 125 " --> pdb=" O ALA V 121 " (cutoff:3.500A) Processing helix chain 'V' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS V 162 " --> pdb=" O GLN V 158 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET V 189 " --> pdb=" O THR V 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU V 190 " --> pdb=" O ALA V 186 " (cutoff:3.500A) Processing helix chain 'V' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU V 201 " --> pdb=" O GLU V 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA V 215 " --> pdb=" O GLN V 211 " (cutoff:3.500A) Processing helix chain 'V' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER V 226 " --> pdb=" O PRO V 223 " (cutoff:3.500A) Processing helix chain 'V' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP V 232 " --> pdb=" O GLY V 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU V 234 " --> pdb=" O LYS V 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU V 235 " --> pdb=" O ASN V 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU V 237 " --> pdb=" O LEU V 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN V 249 " --> pdb=" O GLY V 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG V 250 " --> pdb=" O VAL V 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS V 252 " --> pdb=" O MET V 248 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE W 14 " --> pdb=" O TYR W 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE W 15 " --> pdb=" O VAL W 11 " (cutoff:3.500A) Processing helix chain 'W' and resid 18 through 32 Processing helix chain 'W' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG W 49 " --> pdb=" O TRP W 45 " (cutoff:3.500A) Processing helix chain 'W' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU W 66 " --> pdb=" O PHE W 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR W 67 " --> pdb=" O VAL W 63 " (cutoff:3.500A) Processing helix chain 'W' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN W 81 " --> pdb=" O ARG W 77 " (cutoff:3.500A) Processing helix chain 'W' and resid 86 through 88 No H-bonds generated for 'chain 'W' and resid 86 through 88' Processing helix chain 'W' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET W 93 " --> pdb=" O ASP W 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS W 95 " --> pdb=" O ASN W 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS W 102 " --> pdb=" O LYS W 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG W 105 " --> pdb=" O ARG W 101 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 117 Processing helix chain 'W' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU W 124 " --> pdb=" O SER W 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA W 125 " --> pdb=" O ALA W 121 " (cutoff:3.500A) Processing helix chain 'W' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS W 162 " --> pdb=" O GLN W 158 " (cutoff:3.500A) Processing helix chain 'W' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET W 189 " --> pdb=" O THR W 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU W 190 " --> pdb=" O ALA W 186 " (cutoff:3.500A) Processing helix chain 'W' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU W 201 " --> pdb=" O GLU W 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA W 215 " --> pdb=" O GLN W 211 " (cutoff:3.500A) Processing helix chain 'W' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER W 226 " --> pdb=" O PRO W 223 " (cutoff:3.500A) Processing helix chain 'W' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP W 232 " --> pdb=" O GLY W 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU W 234 " --> pdb=" O LYS W 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU W 235 " --> pdb=" O ASN W 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN W 249 " --> pdb=" O GLY W 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG W 250 " --> pdb=" O VAL W 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE W 251 " --> pdb=" O GLN W 247 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS W 252 " --> pdb=" O MET W 248 " (cutoff:3.500A) Processing helix chain 'X' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE X 14 " --> pdb=" O TYR X 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE X 15 " --> pdb=" O VAL X 11 " (cutoff:3.500A) Processing helix chain 'X' and resid 18 through 32 Processing helix chain 'X' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG X 49 " --> pdb=" O TRP X 45 " (cutoff:3.500A) Processing helix chain 'X' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU X 66 " --> pdb=" O PHE X 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR X 67 " --> pdb=" O VAL X 63 " (cutoff:3.500A) Processing helix chain 'X' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN X 81 " --> pdb=" O ARG X 77 " (cutoff:3.500A) Processing helix chain 'X' and resid 86 through 88 No H-bonds generated for 'chain 'X' and resid 86 through 88' Processing helix chain 'X' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET X 93 " --> pdb=" O ASP X 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS X 95 " --> pdb=" O ASN X 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS X 102 " --> pdb=" O LYS X 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG X 105 " --> pdb=" O ARG X 101 " (cutoff:3.500A) Processing helix chain 'X' and resid 108 through 117 Processing helix chain 'X' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU X 124 " --> pdb=" O SER X 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA X 125 " --> pdb=" O ALA X 121 " (cutoff:3.500A) Processing helix chain 'X' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS X 162 " --> pdb=" O GLN X 158 " (cutoff:3.500A) Processing helix chain 'X' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET X 189 " --> pdb=" O THR X 185 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLU X 190 " --> pdb=" O ALA X 186 " (cutoff:3.500A) Processing helix chain 'X' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU X 201 " --> pdb=" O GLU X 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA X 215 " --> pdb=" O GLN X 211 " (cutoff:3.500A) Processing helix chain 'X' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER X 226 " --> pdb=" O PRO X 223 " (cutoff:3.500A) Processing helix chain 'X' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP X 232 " --> pdb=" O GLY X 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU X 234 " --> pdb=" O LYS X 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU X 235 " --> pdb=" O ASN X 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU X 237 " --> pdb=" O LEU X 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN X 249 " --> pdb=" O GLY X 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG X 250 " --> pdb=" O VAL X 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE X 251 " --> pdb=" O GLN X 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS X 252 " --> pdb=" O MET X 248 " (cutoff:3.500A) Processing helix chain 'Y' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE Y 14 " --> pdb=" O TYR Y 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE Y 15 " --> pdb=" O VAL Y 11 " (cutoff:3.500A) Processing helix chain 'Y' and resid 18 through 32 Processing helix chain 'Y' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG Y 49 " --> pdb=" O TRP Y 45 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 68 removed outlier: 3.511A pdb=" N LEU Y 66 " --> pdb=" O PHE Y 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR Y 67 " --> pdb=" O VAL Y 63 " (cutoff:3.500A) Processing helix chain 'Y' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN Y 81 " --> pdb=" O ARG Y 77 " (cutoff:3.500A) Processing helix chain 'Y' and resid 86 through 88 No H-bonds generated for 'chain 'Y' and resid 86 through 88' Processing helix chain 'Y' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET Y 93 " --> pdb=" O ASP Y 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS Y 95 " --> pdb=" O ASN Y 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS Y 102 " --> pdb=" O LYS Y 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG Y 105 " --> pdb=" O ARG Y 101 " (cutoff:3.500A) Processing helix chain 'Y' and resid 108 through 117 Processing helix chain 'Y' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU Y 124 " --> pdb=" O SER Y 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA Y 125 " --> pdb=" O ALA Y 121 " (cutoff:3.500A) Processing helix chain 'Y' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS Y 162 " --> pdb=" O GLN Y 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET Y 189 " --> pdb=" O THR Y 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU Y 190 " --> pdb=" O ALA Y 186 " (cutoff:3.500A) Processing helix chain 'Y' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU Y 201 " --> pdb=" O GLU Y 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA Y 215 " --> pdb=" O GLN Y 211 " (cutoff:3.500A) Processing helix chain 'Y' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER Y 226 " --> pdb=" O PRO Y 223 " (cutoff:3.500A) Processing helix chain 'Y' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP Y 232 " --> pdb=" O GLY Y 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU Y 234 " --> pdb=" O LYS Y 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU Y 235 " --> pdb=" O ASN Y 231 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU Y 237 " --> pdb=" O LEU Y 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN Y 249 " --> pdb=" O GLY Y 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG Y 250 " --> pdb=" O VAL Y 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE Y 251 " --> pdb=" O GLN Y 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS Y 252 " --> pdb=" O MET Y 248 " (cutoff:3.500A) Processing helix chain 'Z' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE Z 14 " --> pdb=" O TYR Z 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE Z 15 " --> pdb=" O VAL Z 11 " (cutoff:3.500A) Processing helix chain 'Z' and resid 18 through 32 Processing helix chain 'Z' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG Z 49 " --> pdb=" O TRP Z 45 " (cutoff:3.500A) Processing helix chain 'Z' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU Z 66 " --> pdb=" O PHE Z 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR Z 67 " --> pdb=" O VAL Z 63 " (cutoff:3.500A) Processing helix chain 'Z' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN Z 81 " --> pdb=" O ARG Z 77 " (cutoff:3.500A) Processing helix chain 'Z' and resid 86 through 88 No H-bonds generated for 'chain 'Z' and resid 86 through 88' Processing helix chain 'Z' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET Z 93 " --> pdb=" O ASP Z 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS Z 95 " --> pdb=" O ASN Z 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS Z 102 " --> pdb=" O LYS Z 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG Z 105 " --> pdb=" O ARG Z 101 " (cutoff:3.500A) Processing helix chain 'Z' and resid 108 through 117 Processing helix chain 'Z' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU Z 124 " --> pdb=" O SER Z 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA Z 125 " --> pdb=" O ALA Z 121 " (cutoff:3.500A) Processing helix chain 'Z' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS Z 162 " --> pdb=" O GLN Z 158 " (cutoff:3.500A) Processing helix chain 'Z' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET Z 189 " --> pdb=" O THR Z 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU Z 190 " --> pdb=" O ALA Z 186 " (cutoff:3.500A) Processing helix chain 'Z' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU Z 201 " --> pdb=" O GLU Z 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA Z 215 " --> pdb=" O GLN Z 211 " (cutoff:3.500A) Processing helix chain 'Z' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER Z 226 " --> pdb=" O PRO Z 223 " (cutoff:3.500A) Processing helix chain 'Z' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP Z 232 " --> pdb=" O GLY Z 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU Z 234 " --> pdb=" O LYS Z 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU Z 235 " --> pdb=" O ASN Z 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU Z 237 " --> pdb=" O LEU Z 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN Z 249 " --> pdb=" O GLY Z 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG Z 250 " --> pdb=" O VAL Z 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE Z 251 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS Z 252 " --> pdb=" O MET Z 248 " (cutoff:3.500A) Processing helix chain '0' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE 0 14 " --> pdb=" O TYR 0 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE 0 15 " --> pdb=" O VAL 0 11 " (cutoff:3.500A) Processing helix chain '0' and resid 18 through 32 Processing helix chain '0' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG 0 49 " --> pdb=" O TRP 0 45 " (cutoff:3.500A) Processing helix chain '0' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU 0 66 " --> pdb=" O PHE 0 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 0 67 " --> pdb=" O VAL 0 63 " (cutoff:3.500A) Processing helix chain '0' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN 0 81 " --> pdb=" O ARG 0 77 " (cutoff:3.500A) Processing helix chain '0' and resid 86 through 88 No H-bonds generated for 'chain '0' and resid 86 through 88' Processing helix chain '0' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET 0 93 " --> pdb=" O ASP 0 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 0 95 " --> pdb=" O ASN 0 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 0 102 " --> pdb=" O LYS 0 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG 0 105 " --> pdb=" O ARG 0 101 " (cutoff:3.500A) Processing helix chain '0' and resid 108 through 117 Processing helix chain '0' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU 0 124 " --> pdb=" O SER 0 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 0 125 " --> pdb=" O ALA 0 121 " (cutoff:3.500A) Processing helix chain '0' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS 0 162 " --> pdb=" O GLN 0 158 " (cutoff:3.500A) Processing helix chain '0' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 0 189 " --> pdb=" O THR 0 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 0 190 " --> pdb=" O ALA 0 186 " (cutoff:3.500A) Processing helix chain '0' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU 0 201 " --> pdb=" O GLU 0 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA 0 215 " --> pdb=" O GLN 0 211 " (cutoff:3.500A) Processing helix chain '0' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER 0 226 " --> pdb=" O PRO 0 223 " (cutoff:3.500A) Processing helix chain '0' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 0 232 " --> pdb=" O GLY 0 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU 0 234 " --> pdb=" O LYS 0 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 0 235 " --> pdb=" O ASN 0 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 0 237 " --> pdb=" O LEU 0 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN 0 249 " --> pdb=" O GLY 0 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG 0 250 " --> pdb=" O VAL 0 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 0 251 " --> pdb=" O GLN 0 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 0 252 " --> pdb=" O MET 0 248 " (cutoff:3.500A) Processing helix chain '1' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE 1 14 " --> pdb=" O TYR 1 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE 1 15 " --> pdb=" O VAL 1 11 " (cutoff:3.500A) Processing helix chain '1' and resid 18 through 32 Processing helix chain '1' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG 1 49 " --> pdb=" O TRP 1 45 " (cutoff:3.500A) Processing helix chain '1' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU 1 66 " --> pdb=" O PHE 1 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 1 67 " --> pdb=" O VAL 1 63 " (cutoff:3.500A) Processing helix chain '1' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN 1 81 " --> pdb=" O ARG 1 77 " (cutoff:3.500A) Processing helix chain '1' and resid 86 through 88 No H-bonds generated for 'chain '1' and resid 86 through 88' Processing helix chain '1' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET 1 93 " --> pdb=" O ASP 1 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 1 95 " --> pdb=" O ASN 1 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 1 102 " --> pdb=" O LYS 1 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG 1 105 " --> pdb=" O ARG 1 101 " (cutoff:3.500A) Processing helix chain '1' and resid 108 through 117 Processing helix chain '1' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 1 124 " --> pdb=" O SER 1 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 1 125 " --> pdb=" O ALA 1 121 " (cutoff:3.500A) Processing helix chain '1' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS 1 162 " --> pdb=" O GLN 1 158 " (cutoff:3.500A) Processing helix chain '1' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 1 189 " --> pdb=" O THR 1 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 1 190 " --> pdb=" O ALA 1 186 " (cutoff:3.500A) Processing helix chain '1' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 1 201 " --> pdb=" O GLU 1 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA 1 215 " --> pdb=" O GLN 1 211 " (cutoff:3.500A) Processing helix chain '1' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER 1 226 " --> pdb=" O PRO 1 223 " (cutoff:3.500A) Processing helix chain '1' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 1 232 " --> pdb=" O GLY 1 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU 1 234 " --> pdb=" O LYS 1 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 1 235 " --> pdb=" O ASN 1 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 1 237 " --> pdb=" O LEU 1 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN 1 249 " --> pdb=" O GLY 1 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG 1 250 " --> pdb=" O VAL 1 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 1 251 " --> pdb=" O GLN 1 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 1 252 " --> pdb=" O MET 1 248 " (cutoff:3.500A) Processing helix chain '2' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE 2 14 " --> pdb=" O TYR 2 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE 2 15 " --> pdb=" O VAL 2 11 " (cutoff:3.500A) Processing helix chain '2' and resid 18 through 32 Processing helix chain '2' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG 2 49 " --> pdb=" O TRP 2 45 " (cutoff:3.500A) Processing helix chain '2' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU 2 66 " --> pdb=" O PHE 2 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 2 67 " --> pdb=" O VAL 2 63 " (cutoff:3.500A) Processing helix chain '2' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN 2 81 " --> pdb=" O ARG 2 77 " (cutoff:3.500A) Processing helix chain '2' and resid 86 through 88 No H-bonds generated for 'chain '2' and resid 86 through 88' Processing helix chain '2' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET 2 93 " --> pdb=" O ASP 2 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 2 95 " --> pdb=" O ASN 2 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS 2 102 " --> pdb=" O LYS 2 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG 2 105 " --> pdb=" O ARG 2 101 " (cutoff:3.500A) Processing helix chain '2' and resid 108 through 117 Processing helix chain '2' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 2 124 " --> pdb=" O SER 2 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 2 125 " --> pdb=" O ALA 2 121 " (cutoff:3.500A) Processing helix chain '2' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS 2 162 " --> pdb=" O GLN 2 158 " (cutoff:3.500A) Processing helix chain '2' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 2 189 " --> pdb=" O THR 2 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 2 190 " --> pdb=" O ALA 2 186 " (cutoff:3.500A) Processing helix chain '2' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 2 201 " --> pdb=" O GLU 2 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA 2 215 " --> pdb=" O GLN 2 211 " (cutoff:3.500A) Processing helix chain '2' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER 2 226 " --> pdb=" O PRO 2 223 " (cutoff:3.500A) Processing helix chain '2' and resid 228 through 252 removed outlier: 4.098A pdb=" N ASP 2 232 " --> pdb=" O GLY 2 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU 2 234 " --> pdb=" O LYS 2 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU 2 235 " --> pdb=" O ASN 2 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 2 237 " --> pdb=" O LEU 2 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN 2 249 " --> pdb=" O GLY 2 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG 2 250 " --> pdb=" O VAL 2 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 2 251 " --> pdb=" O GLN 2 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS 2 252 " --> pdb=" O MET 2 248 " (cutoff:3.500A) Processing helix chain '3' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE 3 14 " --> pdb=" O TYR 3 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE 3 15 " --> pdb=" O VAL 3 11 " (cutoff:3.500A) Processing helix chain '3' and resid 18 through 32 Processing helix chain '3' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG 3 49 " --> pdb=" O TRP 3 45 " (cutoff:3.500A) Processing helix chain '3' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU 3 66 " --> pdb=" O PHE 3 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 3 67 " --> pdb=" O VAL 3 63 " (cutoff:3.500A) Processing helix chain '3' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN 3 81 " --> pdb=" O ARG 3 77 " (cutoff:3.500A) Processing helix chain '3' and resid 86 through 88 No H-bonds generated for 'chain '3' and resid 86 through 88' Processing helix chain '3' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET 3 93 " --> pdb=" O ASP 3 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS 3 95 " --> pdb=" O ASN 3 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 3 102 " --> pdb=" O LYS 3 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG 3 105 " --> pdb=" O ARG 3 101 " (cutoff:3.500A) Processing helix chain '3' and resid 108 through 117 Processing helix chain '3' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU 3 124 " --> pdb=" O SER 3 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 3 125 " --> pdb=" O ALA 3 121 " (cutoff:3.500A) Processing helix chain '3' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS 3 162 " --> pdb=" O GLN 3 158 " (cutoff:3.500A) Processing helix chain '3' and resid 170 through 192 removed outlier: 3.669A pdb=" N MET 3 189 " --> pdb=" O THR 3 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 3 190 " --> pdb=" O ALA 3 186 " (cutoff:3.500A) Processing helix chain '3' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 3 201 " --> pdb=" O GLU 3 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA 3 215 " --> pdb=" O GLN 3 211 " (cutoff:3.500A) Processing helix chain '3' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER 3 226 " --> pdb=" O PRO 3 223 " (cutoff:3.500A) Processing helix chain '3' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 3 232 " --> pdb=" O GLY 3 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU 3 234 " --> pdb=" O LYS 3 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU 3 235 " --> pdb=" O ASN 3 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 3 237 " --> pdb=" O LEU 3 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN 3 249 " --> pdb=" O GLY 3 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG 3 250 " --> pdb=" O VAL 3 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 3 251 " --> pdb=" O GLN 3 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 3 252 " --> pdb=" O MET 3 248 " (cutoff:3.500A) Processing helix chain '4' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE 4 14 " --> pdb=" O TYR 4 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE 4 15 " --> pdb=" O VAL 4 11 " (cutoff:3.500A) Processing helix chain '4' and resid 18 through 32 Processing helix chain '4' and resid 38 through 49 removed outlier: 3.639A pdb=" N ARG 4 49 " --> pdb=" O TRP 4 45 " (cutoff:3.500A) Processing helix chain '4' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU 4 66 " --> pdb=" O PHE 4 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 4 67 " --> pdb=" O VAL 4 63 " (cutoff:3.500A) Processing helix chain '4' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN 4 81 " --> pdb=" O ARG 4 77 " (cutoff:3.500A) Processing helix chain '4' and resid 86 through 88 No H-bonds generated for 'chain '4' and resid 86 through 88' Processing helix chain '4' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET 4 93 " --> pdb=" O ASP 4 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 4 95 " --> pdb=" O ASN 4 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS 4 102 " --> pdb=" O LYS 4 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG 4 105 " --> pdb=" O ARG 4 101 " (cutoff:3.500A) Processing helix chain '4' and resid 108 through 117 Processing helix chain '4' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 4 124 " --> pdb=" O SER 4 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 4 125 " --> pdb=" O ALA 4 121 " (cutoff:3.500A) Processing helix chain '4' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS 4 162 " --> pdb=" O GLN 4 158 " (cutoff:3.500A) Processing helix chain '4' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 4 189 " --> pdb=" O THR 4 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 4 190 " --> pdb=" O ALA 4 186 " (cutoff:3.500A) Processing helix chain '4' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 4 201 " --> pdb=" O GLU 4 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA 4 215 " --> pdb=" O GLN 4 211 " (cutoff:3.500A) Processing helix chain '4' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER 4 226 " --> pdb=" O PRO 4 223 " (cutoff:3.500A) Processing helix chain '4' and resid 228 through 252 removed outlier: 4.098A pdb=" N ASP 4 232 " --> pdb=" O GLY 4 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU 4 234 " --> pdb=" O LYS 4 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 4 235 " --> pdb=" O ASN 4 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 4 237 " --> pdb=" O LEU 4 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN 4 249 " --> pdb=" O GLY 4 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG 4 250 " --> pdb=" O VAL 4 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE 4 251 " --> pdb=" O GLN 4 247 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS 4 252 " --> pdb=" O MET 4 248 " (cutoff:3.500A) Processing helix chain '5' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE 5 14 " --> pdb=" O TYR 5 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE 5 15 " --> pdb=" O VAL 5 11 " (cutoff:3.500A) Processing helix chain '5' and resid 18 through 32 Processing helix chain '5' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG 5 49 " --> pdb=" O TRP 5 45 " (cutoff:3.500A) Processing helix chain '5' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU 5 66 " --> pdb=" O PHE 5 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 5 67 " --> pdb=" O VAL 5 63 " (cutoff:3.500A) Processing helix chain '5' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN 5 81 " --> pdb=" O ARG 5 77 " (cutoff:3.500A) Processing helix chain '5' and resid 86 through 88 No H-bonds generated for 'chain '5' and resid 86 through 88' Processing helix chain '5' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET 5 93 " --> pdb=" O ASP 5 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS 5 95 " --> pdb=" O ASN 5 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 5 102 " --> pdb=" O LYS 5 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG 5 105 " --> pdb=" O ARG 5 101 " (cutoff:3.500A) Processing helix chain '5' and resid 108 through 117 Processing helix chain '5' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 5 124 " --> pdb=" O SER 5 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA 5 125 " --> pdb=" O ALA 5 121 " (cutoff:3.500A) Processing helix chain '5' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS 5 162 " --> pdb=" O GLN 5 158 " (cutoff:3.500A) Processing helix chain '5' and resid 170 through 192 removed outlier: 3.669A pdb=" N MET 5 189 " --> pdb=" O THR 5 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 5 190 " --> pdb=" O ALA 5 186 " (cutoff:3.500A) Processing helix chain '5' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 5 201 " --> pdb=" O GLU 5 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA 5 215 " --> pdb=" O GLN 5 211 " (cutoff:3.500A) Processing helix chain '5' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER 5 226 " --> pdb=" O PRO 5 223 " (cutoff:3.500A) Processing helix chain '5' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 5 232 " --> pdb=" O GLY 5 228 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU 5 234 " --> pdb=" O LYS 5 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU 5 235 " --> pdb=" O ASN 5 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 5 237 " --> pdb=" O LEU 5 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN 5 249 " --> pdb=" O GLY 5 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG 5 250 " --> pdb=" O VAL 5 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 5 251 " --> pdb=" O GLN 5 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 5 252 " --> pdb=" O MET 5 248 " (cutoff:3.500A) Processing helix chain '6' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE 6 14 " --> pdb=" O TYR 6 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE 6 15 " --> pdb=" O VAL 6 11 " (cutoff:3.500A) Processing helix chain '6' and resid 18 through 32 Processing helix chain '6' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG 6 49 " --> pdb=" O TRP 6 45 " (cutoff:3.500A) Processing helix chain '6' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU 6 66 " --> pdb=" O PHE 6 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 6 67 " --> pdb=" O VAL 6 63 " (cutoff:3.500A) Processing helix chain '6' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN 6 81 " --> pdb=" O ARG 6 77 " (cutoff:3.500A) Processing helix chain '6' and resid 86 through 88 No H-bonds generated for 'chain '6' and resid 86 through 88' Processing helix chain '6' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET 6 93 " --> pdb=" O ASP 6 89 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS 6 95 " --> pdb=" O ASN 6 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 6 102 " --> pdb=" O LYS 6 98 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARG 6 105 " --> pdb=" O ARG 6 101 " (cutoff:3.500A) Processing helix chain '6' and resid 108 through 117 Processing helix chain '6' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 6 124 " --> pdb=" O SER 6 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA 6 125 " --> pdb=" O ALA 6 121 " (cutoff:3.500A) Processing helix chain '6' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS 6 162 " --> pdb=" O GLN 6 158 " (cutoff:3.500A) Processing helix chain '6' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 6 189 " --> pdb=" O THR 6 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 6 190 " --> pdb=" O ALA 6 186 " (cutoff:3.500A) Processing helix chain '6' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 6 201 " --> pdb=" O GLU 6 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA 6 215 " --> pdb=" O GLN 6 211 " (cutoff:3.500A) Processing helix chain '6' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER 6 226 " --> pdb=" O PRO 6 223 " (cutoff:3.500A) Processing helix chain '6' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 6 232 " --> pdb=" O GLY 6 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU 6 234 " --> pdb=" O LYS 6 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU 6 235 " --> pdb=" O ASN 6 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 6 237 " --> pdb=" O LEU 6 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN 6 249 " --> pdb=" O GLY 6 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG 6 250 " --> pdb=" O VAL 6 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE 6 251 " --> pdb=" O GLN 6 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 6 252 " --> pdb=" O MET 6 248 " (cutoff:3.500A) Processing helix chain '7' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE 7 14 " --> pdb=" O TYR 7 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE 7 15 " --> pdb=" O VAL 7 11 " (cutoff:3.500A) Processing helix chain '7' and resid 18 through 32 Processing helix chain '7' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG 7 49 " --> pdb=" O TRP 7 45 " (cutoff:3.500A) Processing helix chain '7' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU 7 66 " --> pdb=" O PHE 7 62 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR 7 67 " --> pdb=" O VAL 7 63 " (cutoff:3.500A) Processing helix chain '7' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN 7 81 " --> pdb=" O ARG 7 77 " (cutoff:3.500A) Processing helix chain '7' and resid 86 through 88 No H-bonds generated for 'chain '7' and resid 86 through 88' Processing helix chain '7' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET 7 93 " --> pdb=" O ASP 7 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 7 95 " --> pdb=" O ASN 7 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 7 102 " --> pdb=" O LYS 7 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG 7 105 " --> pdb=" O ARG 7 101 " (cutoff:3.500A) Processing helix chain '7' and resid 108 through 117 Processing helix chain '7' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 7 124 " --> pdb=" O SER 7 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 7 125 " --> pdb=" O ALA 7 121 " (cutoff:3.500A) Processing helix chain '7' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS 7 162 " --> pdb=" O GLN 7 158 " (cutoff:3.500A) Processing helix chain '7' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 7 189 " --> pdb=" O THR 7 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 7 190 " --> pdb=" O ALA 7 186 " (cutoff:3.500A) Processing helix chain '7' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 7 201 " --> pdb=" O GLU 7 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA 7 215 " --> pdb=" O GLN 7 211 " (cutoff:3.500A) Processing helix chain '7' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER 7 226 " --> pdb=" O PRO 7 223 " (cutoff:3.500A) Processing helix chain '7' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 7 232 " --> pdb=" O GLY 7 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU 7 234 " --> pdb=" O LYS 7 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU 7 235 " --> pdb=" O ASN 7 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU 7 237 " --> pdb=" O LEU 7 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN 7 249 " --> pdb=" O GLY 7 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG 7 250 " --> pdb=" O VAL 7 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 7 251 " --> pdb=" O GLN 7 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 7 252 " --> pdb=" O MET 7 248 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE 8 14 " --> pdb=" O TYR 8 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE 8 15 " --> pdb=" O VAL 8 11 " (cutoff:3.500A) Processing helix chain '8' and resid 18 through 32 Processing helix chain '8' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG 8 49 " --> pdb=" O TRP 8 45 " (cutoff:3.500A) Processing helix chain '8' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU 8 66 " --> pdb=" O PHE 8 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR 8 67 " --> pdb=" O VAL 8 63 " (cutoff:3.500A) Processing helix chain '8' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN 8 81 " --> pdb=" O ARG 8 77 " (cutoff:3.500A) Processing helix chain '8' and resid 86 through 88 No H-bonds generated for 'chain '8' and resid 86 through 88' Processing helix chain '8' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET 8 93 " --> pdb=" O ASP 8 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 8 95 " --> pdb=" O ASN 8 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 8 102 " --> pdb=" O LYS 8 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG 8 105 " --> pdb=" O ARG 8 101 " (cutoff:3.500A) Processing helix chain '8' and resid 108 through 117 Processing helix chain '8' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 8 124 " --> pdb=" O SER 8 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 8 125 " --> pdb=" O ALA 8 121 " (cutoff:3.500A) Processing helix chain '8' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS 8 162 " --> pdb=" O GLN 8 158 " (cutoff:3.500A) Processing helix chain '8' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 8 189 " --> pdb=" O THR 8 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 8 190 " --> pdb=" O ALA 8 186 " (cutoff:3.500A) Processing helix chain '8' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 8 201 " --> pdb=" O GLU 8 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA 8 215 " --> pdb=" O GLN 8 211 " (cutoff:3.500A) Processing helix chain '8' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER 8 226 " --> pdb=" O PRO 8 223 " (cutoff:3.500A) Processing helix chain '8' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 8 232 " --> pdb=" O GLY 8 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU 8 234 " --> pdb=" O LYS 8 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 8 235 " --> pdb=" O ASN 8 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU 8 237 " --> pdb=" O LEU 8 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN 8 249 " --> pdb=" O GLY 8 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG 8 250 " --> pdb=" O VAL 8 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 8 251 " --> pdb=" O GLN 8 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 8 252 " --> pdb=" O MET 8 248 " (cutoff:3.500A) Processing helix chain '9' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE 9 14 " --> pdb=" O TYR 9 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE 9 15 " --> pdb=" O VAL 9 11 " (cutoff:3.500A) Processing helix chain '9' and resid 18 through 32 Processing helix chain '9' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG 9 49 " --> pdb=" O TRP 9 45 " (cutoff:3.500A) Processing helix chain '9' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU 9 66 " --> pdb=" O PHE 9 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR 9 67 " --> pdb=" O VAL 9 63 " (cutoff:3.500A) Processing helix chain '9' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN 9 81 " --> pdb=" O ARG 9 77 " (cutoff:3.500A) Processing helix chain '9' and resid 86 through 88 No H-bonds generated for 'chain '9' and resid 86 through 88' Processing helix chain '9' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET 9 93 " --> pdb=" O ASP 9 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS 9 95 " --> pdb=" O ASN 9 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS 9 102 " --> pdb=" O LYS 9 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG 9 105 " --> pdb=" O ARG 9 101 " (cutoff:3.500A) Processing helix chain '9' and resid 108 through 117 Processing helix chain '9' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU 9 124 " --> pdb=" O SER 9 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA 9 125 " --> pdb=" O ALA 9 121 " (cutoff:3.500A) Processing helix chain '9' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS 9 162 " --> pdb=" O GLN 9 158 " (cutoff:3.500A) Processing helix chain '9' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET 9 189 " --> pdb=" O THR 9 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU 9 190 " --> pdb=" O ALA 9 186 " (cutoff:3.500A) Processing helix chain '9' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU 9 201 " --> pdb=" O GLU 9 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA 9 215 " --> pdb=" O GLN 9 211 " (cutoff:3.500A) Processing helix chain '9' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER 9 226 " --> pdb=" O PRO 9 223 " (cutoff:3.500A) Processing helix chain '9' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP 9 232 " --> pdb=" O GLY 9 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU 9 234 " --> pdb=" O LYS 9 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 9 235 " --> pdb=" O ASN 9 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU 9 237 " --> pdb=" O LEU 9 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN 9 249 " --> pdb=" O GLY 9 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG 9 250 " --> pdb=" O VAL 9 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE 9 251 " --> pdb=" O GLN 9 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS 9 252 " --> pdb=" O MET 9 248 " (cutoff:3.500A) Processing helix chain 'a' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE a 14 " --> pdb=" O TYR a 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE a 15 " --> pdb=" O VAL a 11 " (cutoff:3.500A) Processing helix chain 'a' and resid 18 through 32 Processing helix chain 'a' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG a 49 " --> pdb=" O TRP a 45 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU a 66 " --> pdb=" O PHE a 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR a 67 " --> pdb=" O VAL a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN a 81 " --> pdb=" O ARG a 77 " (cutoff:3.500A) Processing helix chain 'a' and resid 86 through 88 No H-bonds generated for 'chain 'a' and resid 86 through 88' Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS a 102 " --> pdb=" O LYS a 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 108 through 117 Processing helix chain 'a' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU a 124 " --> pdb=" O SER a 120 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA a 125 " --> pdb=" O ALA a 121 " (cutoff:3.500A) Processing helix chain 'a' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS a 162 " --> pdb=" O GLN a 158 " (cutoff:3.500A) Processing helix chain 'a' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET a 189 " --> pdb=" O THR a 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU a 190 " --> pdb=" O ALA a 186 " (cutoff:3.500A) Processing helix chain 'a' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU a 201 " --> pdb=" O GLU a 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA a 215 " --> pdb=" O GLN a 211 " (cutoff:3.500A) Processing helix chain 'a' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER a 226 " --> pdb=" O PRO a 223 " (cutoff:3.500A) Processing helix chain 'a' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP a 232 " --> pdb=" O GLY a 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU a 234 " --> pdb=" O LYS a 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU a 235 " --> pdb=" O ASN a 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU a 237 " --> pdb=" O LEU a 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN a 249 " --> pdb=" O GLY a 245 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG a 250 " --> pdb=" O VAL a 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE a 251 " --> pdb=" O GLN a 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS a 252 " --> pdb=" O MET a 248 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE b 14 " --> pdb=" O TYR b 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE b 15 " --> pdb=" O VAL b 11 " (cutoff:3.500A) Processing helix chain 'b' and resid 18 through 32 Processing helix chain 'b' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG b 49 " --> pdb=" O TRP b 45 " (cutoff:3.500A) Processing helix chain 'b' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU b 66 " --> pdb=" O PHE b 62 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR b 67 " --> pdb=" O VAL b 63 " (cutoff:3.500A) Processing helix chain 'b' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN b 81 " --> pdb=" O ARG b 77 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 88 No H-bonds generated for 'chain 'b' and resid 86 through 88' Processing helix chain 'b' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET b 93 " --> pdb=" O ASP b 89 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS b 95 " --> pdb=" O ASN b 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS b 102 " --> pdb=" O LYS b 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG b 105 " --> pdb=" O ARG b 101 " (cutoff:3.500A) Processing helix chain 'b' and resid 108 through 117 Processing helix chain 'b' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU b 124 " --> pdb=" O SER b 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA b 125 " --> pdb=" O ALA b 121 " (cutoff:3.500A) Processing helix chain 'b' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS b 162 " --> pdb=" O GLN b 158 " (cutoff:3.500A) Processing helix chain 'b' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET b 189 " --> pdb=" O THR b 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU b 190 " --> pdb=" O ALA b 186 " (cutoff:3.500A) Processing helix chain 'b' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU b 201 " --> pdb=" O GLU b 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA b 215 " --> pdb=" O GLN b 211 " (cutoff:3.500A) Processing helix chain 'b' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER b 226 " --> pdb=" O PRO b 223 " (cutoff:3.500A) Processing helix chain 'b' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP b 232 " --> pdb=" O GLY b 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU b 234 " --> pdb=" O LYS b 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU b 235 " --> pdb=" O ASN b 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU b 237 " --> pdb=" O LEU b 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN b 249 " --> pdb=" O GLY b 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG b 250 " --> pdb=" O VAL b 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE b 251 " --> pdb=" O GLN b 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS b 252 " --> pdb=" O MET b 248 " (cutoff:3.500A) Processing helix chain 'c' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE c 14 " --> pdb=" O TYR c 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE c 15 " --> pdb=" O VAL c 11 " (cutoff:3.500A) Processing helix chain 'c' and resid 18 through 32 Processing helix chain 'c' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG c 49 " --> pdb=" O TRP c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU c 66 " --> pdb=" O PHE c 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR c 67 " --> pdb=" O VAL c 63 " (cutoff:3.500A) Processing helix chain 'c' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN c 81 " --> pdb=" O ARG c 77 " (cutoff:3.500A) Processing helix chain 'c' and resid 86 through 88 No H-bonds generated for 'chain 'c' and resid 86 through 88' Processing helix chain 'c' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET c 93 " --> pdb=" O ASP c 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS c 95 " --> pdb=" O ASN c 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS c 102 " --> pdb=" O LYS c 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG c 105 " --> pdb=" O ARG c 101 " (cutoff:3.500A) Processing helix chain 'c' and resid 108 through 117 Processing helix chain 'c' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU c 124 " --> pdb=" O SER c 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA c 125 " --> pdb=" O ALA c 121 " (cutoff:3.500A) Processing helix chain 'c' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS c 162 " --> pdb=" O GLN c 158 " (cutoff:3.500A) Processing helix chain 'c' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET c 189 " --> pdb=" O THR c 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU c 190 " --> pdb=" O ALA c 186 " (cutoff:3.500A) Processing helix chain 'c' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU c 201 " --> pdb=" O GLU c 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA c 215 " --> pdb=" O GLN c 211 " (cutoff:3.500A) Processing helix chain 'c' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER c 226 " --> pdb=" O PRO c 223 " (cutoff:3.500A) Processing helix chain 'c' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP c 232 " --> pdb=" O GLY c 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU c 234 " --> pdb=" O LYS c 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU c 235 " --> pdb=" O ASN c 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU c 237 " --> pdb=" O LEU c 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN c 249 " --> pdb=" O GLY c 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG c 250 " --> pdb=" O VAL c 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE c 251 " --> pdb=" O GLN c 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS c 252 " --> pdb=" O MET c 248 " (cutoff:3.500A) Processing helix chain 'd' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE d 14 " --> pdb=" O TYR d 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE d 15 " --> pdb=" O VAL d 11 " (cutoff:3.500A) Processing helix chain 'd' and resid 18 through 32 Processing helix chain 'd' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG d 49 " --> pdb=" O TRP d 45 " (cutoff:3.500A) Processing helix chain 'd' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU d 66 " --> pdb=" O PHE d 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR d 67 " --> pdb=" O VAL d 63 " (cutoff:3.500A) Processing helix chain 'd' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN d 81 " --> pdb=" O ARG d 77 " (cutoff:3.500A) Processing helix chain 'd' and resid 86 through 88 No H-bonds generated for 'chain 'd' and resid 86 through 88' Processing helix chain 'd' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET d 93 " --> pdb=" O ASP d 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS d 95 " --> pdb=" O ASN d 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS d 102 " --> pdb=" O LYS d 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG d 105 " --> pdb=" O ARG d 101 " (cutoff:3.500A) Processing helix chain 'd' and resid 108 through 117 Processing helix chain 'd' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU d 124 " --> pdb=" O SER d 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA d 125 " --> pdb=" O ALA d 121 " (cutoff:3.500A) Processing helix chain 'd' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS d 162 " --> pdb=" O GLN d 158 " (cutoff:3.500A) Processing helix chain 'd' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET d 189 " --> pdb=" O THR d 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU d 190 " --> pdb=" O ALA d 186 " (cutoff:3.500A) Processing helix chain 'd' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU d 201 " --> pdb=" O GLU d 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA d 215 " --> pdb=" O GLN d 211 " (cutoff:3.500A) Processing helix chain 'd' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER d 226 " --> pdb=" O PRO d 223 " (cutoff:3.500A) Processing helix chain 'd' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP d 232 " --> pdb=" O GLY d 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU d 234 " --> pdb=" O LYS d 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU d 235 " --> pdb=" O ASN d 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU d 237 " --> pdb=" O LEU d 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN d 249 " --> pdb=" O GLY d 245 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG d 250 " --> pdb=" O VAL d 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE d 251 " --> pdb=" O GLN d 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS d 252 " --> pdb=" O MET d 248 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE e 14 " --> pdb=" O TYR e 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE e 15 " --> pdb=" O VAL e 11 " (cutoff:3.500A) Processing helix chain 'e' and resid 18 through 32 Processing helix chain 'e' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG e 49 " --> pdb=" O TRP e 45 " (cutoff:3.500A) Processing helix chain 'e' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU e 66 " --> pdb=" O PHE e 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR e 67 " --> pdb=" O VAL e 63 " (cutoff:3.500A) Processing helix chain 'e' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN e 81 " --> pdb=" O ARG e 77 " (cutoff:3.500A) Processing helix chain 'e' and resid 86 through 88 No H-bonds generated for 'chain 'e' and resid 86 through 88' Processing helix chain 'e' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET e 93 " --> pdb=" O ASP e 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS e 95 " --> pdb=" O ASN e 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS e 102 " --> pdb=" O LYS e 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 117 Processing helix chain 'e' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU e 124 " --> pdb=" O SER e 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA e 125 " --> pdb=" O ALA e 121 " (cutoff:3.500A) Processing helix chain 'e' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS e 162 " --> pdb=" O GLN e 158 " (cutoff:3.500A) Processing helix chain 'e' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET e 189 " --> pdb=" O THR e 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU e 190 " --> pdb=" O ALA e 186 " (cutoff:3.500A) Processing helix chain 'e' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU e 201 " --> pdb=" O GLU e 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA e 215 " --> pdb=" O GLN e 211 " (cutoff:3.500A) Processing helix chain 'e' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER e 226 " --> pdb=" O PRO e 223 " (cutoff:3.500A) Processing helix chain 'e' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP e 232 " --> pdb=" O GLY e 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU e 234 " --> pdb=" O LYS e 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU e 235 " --> pdb=" O ASN e 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU e 237 " --> pdb=" O LEU e 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN e 249 " --> pdb=" O GLY e 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG e 250 " --> pdb=" O VAL e 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE e 251 " --> pdb=" O GLN e 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS e 252 " --> pdb=" O MET e 248 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE f 14 " --> pdb=" O TYR f 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE f 15 " --> pdb=" O VAL f 11 " (cutoff:3.500A) Processing helix chain 'f' and resid 18 through 32 Processing helix chain 'f' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG f 49 " --> pdb=" O TRP f 45 " (cutoff:3.500A) Processing helix chain 'f' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU f 66 " --> pdb=" O PHE f 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR f 67 " --> pdb=" O VAL f 63 " (cutoff:3.500A) Processing helix chain 'f' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN f 81 " --> pdb=" O ARG f 77 " (cutoff:3.500A) Processing helix chain 'f' and resid 86 through 88 No H-bonds generated for 'chain 'f' and resid 86 through 88' Processing helix chain 'f' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET f 93 " --> pdb=" O ASP f 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS f 95 " --> pdb=" O ASN f 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS f 102 " --> pdb=" O LYS f 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG f 105 " --> pdb=" O ARG f 101 " (cutoff:3.500A) Processing helix chain 'f' and resid 108 through 117 Processing helix chain 'f' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU f 124 " --> pdb=" O SER f 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA f 125 " --> pdb=" O ALA f 121 " (cutoff:3.500A) Processing helix chain 'f' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS f 162 " --> pdb=" O GLN f 158 " (cutoff:3.500A) Processing helix chain 'f' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET f 189 " --> pdb=" O THR f 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU f 190 " --> pdb=" O ALA f 186 " (cutoff:3.500A) Processing helix chain 'f' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU f 201 " --> pdb=" O GLU f 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA f 215 " --> pdb=" O GLN f 211 " (cutoff:3.500A) Processing helix chain 'f' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER f 226 " --> pdb=" O PRO f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP f 232 " --> pdb=" O GLY f 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU f 234 " --> pdb=" O LYS f 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU f 235 " --> pdb=" O ASN f 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN f 249 " --> pdb=" O GLY f 245 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG f 250 " --> pdb=" O VAL f 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE f 251 " --> pdb=" O GLN f 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS f 252 " --> pdb=" O MET f 248 " (cutoff:3.500A) Processing helix chain 'g' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE g 14 " --> pdb=" O TYR g 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE g 15 " --> pdb=" O VAL g 11 " (cutoff:3.500A) Processing helix chain 'g' and resid 18 through 32 Processing helix chain 'g' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG g 49 " --> pdb=" O TRP g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU g 66 " --> pdb=" O PHE g 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) Processing helix chain 'g' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN g 81 " --> pdb=" O ARG g 77 " (cutoff:3.500A) Processing helix chain 'g' and resid 86 through 88 No H-bonds generated for 'chain 'g' and resid 86 through 88' Processing helix chain 'g' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET g 93 " --> pdb=" O ASP g 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS g 95 " --> pdb=" O ASN g 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS g 102 " --> pdb=" O LYS g 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG g 105 " --> pdb=" O ARG g 101 " (cutoff:3.500A) Processing helix chain 'g' and resid 108 through 117 Processing helix chain 'g' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU g 124 " --> pdb=" O SER g 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA g 125 " --> pdb=" O ALA g 121 " (cutoff:3.500A) Processing helix chain 'g' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS g 162 " --> pdb=" O GLN g 158 " (cutoff:3.500A) Processing helix chain 'g' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET g 189 " --> pdb=" O THR g 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU g 190 " --> pdb=" O ALA g 186 " (cutoff:3.500A) Processing helix chain 'g' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU g 201 " --> pdb=" O GLU g 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA g 215 " --> pdb=" O GLN g 211 " (cutoff:3.500A) Processing helix chain 'g' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER g 226 " --> pdb=" O PRO g 223 " (cutoff:3.500A) Processing helix chain 'g' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP g 232 " --> pdb=" O GLY g 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU g 234 " --> pdb=" O LYS g 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU g 235 " --> pdb=" O ASN g 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU g 237 " --> pdb=" O LEU g 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN g 249 " --> pdb=" O GLY g 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG g 250 " --> pdb=" O VAL g 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE g 251 " --> pdb=" O GLN g 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS g 252 " --> pdb=" O MET g 248 " (cutoff:3.500A) Processing helix chain 'h' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE h 14 " --> pdb=" O TYR h 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE h 15 " --> pdb=" O VAL h 11 " (cutoff:3.500A) Processing helix chain 'h' and resid 18 through 32 Processing helix chain 'h' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG h 49 " --> pdb=" O TRP h 45 " (cutoff:3.500A) Processing helix chain 'h' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU h 66 " --> pdb=" O PHE h 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR h 67 " --> pdb=" O VAL h 63 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN h 81 " --> pdb=" O ARG h 77 " (cutoff:3.500A) Processing helix chain 'h' and resid 86 through 88 No H-bonds generated for 'chain 'h' and resid 86 through 88' Processing helix chain 'h' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET h 93 " --> pdb=" O ASP h 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS h 95 " --> pdb=" O ASN h 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS h 102 " --> pdb=" O LYS h 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG h 105 " --> pdb=" O ARG h 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 108 through 117 Processing helix chain 'h' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU h 124 " --> pdb=" O SER h 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA h 125 " --> pdb=" O ALA h 121 " (cutoff:3.500A) Processing helix chain 'h' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS h 162 " --> pdb=" O GLN h 158 " (cutoff:3.500A) Processing helix chain 'h' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET h 189 " --> pdb=" O THR h 185 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLU h 190 " --> pdb=" O ALA h 186 " (cutoff:3.500A) Processing helix chain 'h' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU h 201 " --> pdb=" O GLU h 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA h 215 " --> pdb=" O GLN h 211 " (cutoff:3.500A) Processing helix chain 'h' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER h 226 " --> pdb=" O PRO h 223 " (cutoff:3.500A) Processing helix chain 'h' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP h 232 " --> pdb=" O GLY h 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU h 234 " --> pdb=" O LYS h 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU h 235 " --> pdb=" O ASN h 231 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU h 237 " --> pdb=" O LEU h 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN h 249 " --> pdb=" O GLY h 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG h 250 " --> pdb=" O VAL h 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE h 251 " --> pdb=" O GLN h 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS h 252 " --> pdb=" O MET h 248 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE i 14 " --> pdb=" O TYR i 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE i 15 " --> pdb=" O VAL i 11 " (cutoff:3.500A) Processing helix chain 'i' and resid 18 through 32 Processing helix chain 'i' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG i 49 " --> pdb=" O TRP i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU i 66 " --> pdb=" O PHE i 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR i 67 " --> pdb=" O VAL i 63 " (cutoff:3.500A) Processing helix chain 'i' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN i 81 " --> pdb=" O ARG i 77 " (cutoff:3.500A) Processing helix chain 'i' and resid 86 through 88 No H-bonds generated for 'chain 'i' and resid 86 through 88' Processing helix chain 'i' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET i 93 " --> pdb=" O ASP i 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS i 95 " --> pdb=" O ASN i 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS i 102 " --> pdb=" O LYS i 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG i 105 " --> pdb=" O ARG i 101 " (cutoff:3.500A) Processing helix chain 'i' and resid 108 through 117 Processing helix chain 'i' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU i 124 " --> pdb=" O SER i 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA i 125 " --> pdb=" O ALA i 121 " (cutoff:3.500A) Processing helix chain 'i' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS i 162 " --> pdb=" O GLN i 158 " (cutoff:3.500A) Processing helix chain 'i' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET i 189 " --> pdb=" O THR i 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU i 190 " --> pdb=" O ALA i 186 " (cutoff:3.500A) Processing helix chain 'i' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU i 201 " --> pdb=" O GLU i 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA i 215 " --> pdb=" O GLN i 211 " (cutoff:3.500A) Processing helix chain 'i' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER i 226 " --> pdb=" O PRO i 223 " (cutoff:3.500A) Processing helix chain 'i' and resid 228 through 252 removed outlier: 4.098A pdb=" N ASP i 232 " --> pdb=" O GLY i 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU i 234 " --> pdb=" O LYS i 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU i 235 " --> pdb=" O ASN i 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU i 237 " --> pdb=" O LEU i 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN i 249 " --> pdb=" O GLY i 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG i 250 " --> pdb=" O VAL i 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE i 251 " --> pdb=" O GLN i 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS i 252 " --> pdb=" O MET i 248 " (cutoff:3.500A) Processing helix chain 'j' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE j 14 " --> pdb=" O TYR j 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE j 15 " --> pdb=" O VAL j 11 " (cutoff:3.500A) Processing helix chain 'j' and resid 18 through 32 Processing helix chain 'j' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG j 49 " --> pdb=" O TRP j 45 " (cutoff:3.500A) Processing helix chain 'j' and resid 53 through 68 removed outlier: 3.511A pdb=" N LEU j 66 " --> pdb=" O PHE j 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR j 67 " --> pdb=" O VAL j 63 " (cutoff:3.500A) Processing helix chain 'j' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN j 81 " --> pdb=" O ARG j 77 " (cutoff:3.500A) Processing helix chain 'j' and resid 86 through 88 No H-bonds generated for 'chain 'j' and resid 86 through 88' Processing helix chain 'j' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET j 93 " --> pdb=" O ASP j 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS j 95 " --> pdb=" O ASN j 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS j 102 " --> pdb=" O LYS j 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG j 105 " --> pdb=" O ARG j 101 " (cutoff:3.500A) Processing helix chain 'j' and resid 108 through 117 Processing helix chain 'j' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU j 124 " --> pdb=" O SER j 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA j 125 " --> pdb=" O ALA j 121 " (cutoff:3.500A) Processing helix chain 'j' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS j 162 " --> pdb=" O GLN j 158 " (cutoff:3.500A) Processing helix chain 'j' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET j 189 " --> pdb=" O THR j 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU j 190 " --> pdb=" O ALA j 186 " (cutoff:3.500A) Processing helix chain 'j' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU j 201 " --> pdb=" O GLU j 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA j 215 " --> pdb=" O GLN j 211 " (cutoff:3.500A) Processing helix chain 'j' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER j 226 " --> pdb=" O PRO j 223 " (cutoff:3.500A) Processing helix chain 'j' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP j 232 " --> pdb=" O GLY j 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU j 234 " --> pdb=" O LYS j 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU j 235 " --> pdb=" O ASN j 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU j 237 " --> pdb=" O LEU j 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN j 249 " --> pdb=" O GLY j 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG j 250 " --> pdb=" O VAL j 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE j 251 " --> pdb=" O GLN j 247 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS j 252 " --> pdb=" O MET j 248 " (cutoff:3.500A) Processing helix chain 'k' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE k 14 " --> pdb=" O TYR k 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE k 15 " --> pdb=" O VAL k 11 " (cutoff:3.500A) Processing helix chain 'k' and resid 18 through 32 Processing helix chain 'k' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG k 49 " --> pdb=" O TRP k 45 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU k 66 " --> pdb=" O PHE k 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR k 67 " --> pdb=" O VAL k 63 " (cutoff:3.500A) Processing helix chain 'k' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN k 81 " --> pdb=" O ARG k 77 " (cutoff:3.500A) Processing helix chain 'k' and resid 86 through 88 No H-bonds generated for 'chain 'k' and resid 86 through 88' Processing helix chain 'k' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET k 93 " --> pdb=" O ASP k 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS k 95 " --> pdb=" O ASN k 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS k 102 " --> pdb=" O LYS k 98 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARG k 105 " --> pdb=" O ARG k 101 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 117 Processing helix chain 'k' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU k 124 " --> pdb=" O SER k 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA k 125 " --> pdb=" O ALA k 121 " (cutoff:3.500A) Processing helix chain 'k' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS k 162 " --> pdb=" O GLN k 158 " (cutoff:3.500A) Processing helix chain 'k' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET k 189 " --> pdb=" O THR k 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU k 190 " --> pdb=" O ALA k 186 " (cutoff:3.500A) Processing helix chain 'k' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU k 201 " --> pdb=" O GLU k 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA k 215 " --> pdb=" O GLN k 211 " (cutoff:3.500A) Processing helix chain 'k' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER k 226 " --> pdb=" O PRO k 223 " (cutoff:3.500A) Processing helix chain 'k' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP k 232 " --> pdb=" O GLY k 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU k 234 " --> pdb=" O LYS k 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU k 235 " --> pdb=" O ASN k 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU k 237 " --> pdb=" O LEU k 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN k 249 " --> pdb=" O GLY k 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG k 250 " --> pdb=" O VAL k 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE k 251 " --> pdb=" O GLN k 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS k 252 " --> pdb=" O MET k 248 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE l 14 " --> pdb=" O TYR l 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE l 15 " --> pdb=" O VAL l 11 " (cutoff:3.500A) Processing helix chain 'l' and resid 18 through 32 Processing helix chain 'l' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG l 49 " --> pdb=" O TRP l 45 " (cutoff:3.500A) Processing helix chain 'l' and resid 53 through 68 removed outlier: 3.511A pdb=" N LEU l 66 " --> pdb=" O PHE l 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR l 67 " --> pdb=" O VAL l 63 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN l 81 " --> pdb=" O ARG l 77 " (cutoff:3.500A) Processing helix chain 'l' and resid 86 through 88 No H-bonds generated for 'chain 'l' and resid 86 through 88' Processing helix chain 'l' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET l 93 " --> pdb=" O ASP l 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS l 95 " --> pdb=" O ASN l 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS l 102 " --> pdb=" O LYS l 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG l 105 " --> pdb=" O ARG l 101 " (cutoff:3.500A) Processing helix chain 'l' and resid 108 through 117 Processing helix chain 'l' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU l 124 " --> pdb=" O SER l 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA l 125 " --> pdb=" O ALA l 121 " (cutoff:3.500A) Processing helix chain 'l' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS l 162 " --> pdb=" O GLN l 158 " (cutoff:3.500A) Processing helix chain 'l' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET l 189 " --> pdb=" O THR l 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU l 190 " --> pdb=" O ALA l 186 " (cutoff:3.500A) Processing helix chain 'l' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU l 201 " --> pdb=" O GLU l 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA l 215 " --> pdb=" O GLN l 211 " (cutoff:3.500A) Processing helix chain 'l' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER l 226 " --> pdb=" O PRO l 223 " (cutoff:3.500A) Processing helix chain 'l' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP l 232 " --> pdb=" O GLY l 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU l 234 " --> pdb=" O LYS l 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU l 235 " --> pdb=" O ASN l 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN l 249 " --> pdb=" O GLY l 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG l 250 " --> pdb=" O VAL l 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE l 251 " --> pdb=" O GLN l 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS l 252 " --> pdb=" O MET l 248 " (cutoff:3.500A) Processing helix chain 'm' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE m 14 " --> pdb=" O TYR m 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE m 15 " --> pdb=" O VAL m 11 " (cutoff:3.500A) Processing helix chain 'm' and resid 18 through 32 Processing helix chain 'm' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG m 49 " --> pdb=" O TRP m 45 " (cutoff:3.500A) Processing helix chain 'm' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU m 66 " --> pdb=" O PHE m 62 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR m 67 " --> pdb=" O VAL m 63 " (cutoff:3.500A) Processing helix chain 'm' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN m 81 " --> pdb=" O ARG m 77 " (cutoff:3.500A) Processing helix chain 'm' and resid 86 through 88 No H-bonds generated for 'chain 'm' and resid 86 through 88' Processing helix chain 'm' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET m 93 " --> pdb=" O ASP m 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS m 95 " --> pdb=" O ASN m 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS m 102 " --> pdb=" O LYS m 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG m 105 " --> pdb=" O ARG m 101 " (cutoff:3.500A) Processing helix chain 'm' and resid 108 through 117 Processing helix chain 'm' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU m 124 " --> pdb=" O SER m 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS m 162 " --> pdb=" O GLN m 158 " (cutoff:3.500A) Processing helix chain 'm' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET m 189 " --> pdb=" O THR m 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU m 190 " --> pdb=" O ALA m 186 " (cutoff:3.500A) Processing helix chain 'm' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU m 201 " --> pdb=" O GLU m 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA m 215 " --> pdb=" O GLN m 211 " (cutoff:3.500A) Processing helix chain 'm' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER m 226 " --> pdb=" O PRO m 223 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP m 232 " --> pdb=" O GLY m 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU m 234 " --> pdb=" O LYS m 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU m 235 " --> pdb=" O ASN m 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU m 237 " --> pdb=" O LEU m 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN m 249 " --> pdb=" O GLY m 245 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG m 250 " --> pdb=" O VAL m 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE m 251 " --> pdb=" O GLN m 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS m 252 " --> pdb=" O MET m 248 " (cutoff:3.500A) Processing helix chain 'n' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE n 14 " --> pdb=" O TYR n 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE n 15 " --> pdb=" O VAL n 11 " (cutoff:3.500A) Processing helix chain 'n' and resid 18 through 32 Processing helix chain 'n' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG n 49 " --> pdb=" O TRP n 45 " (cutoff:3.500A) Processing helix chain 'n' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU n 66 " --> pdb=" O PHE n 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR n 67 " --> pdb=" O VAL n 63 " (cutoff:3.500A) Processing helix chain 'n' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN n 81 " --> pdb=" O ARG n 77 " (cutoff:3.500A) Processing helix chain 'n' and resid 86 through 88 No H-bonds generated for 'chain 'n' and resid 86 through 88' Processing helix chain 'n' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET n 93 " --> pdb=" O ASP n 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS n 95 " --> pdb=" O ASN n 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS n 102 " --> pdb=" O LYS n 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG n 105 " --> pdb=" O ARG n 101 " (cutoff:3.500A) Processing helix chain 'n' and resid 108 through 117 Processing helix chain 'n' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU n 124 " --> pdb=" O SER n 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA n 125 " --> pdb=" O ALA n 121 " (cutoff:3.500A) Processing helix chain 'n' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS n 162 " --> pdb=" O GLN n 158 " (cutoff:3.500A) Processing helix chain 'n' and resid 170 through 192 removed outlier: 3.669A pdb=" N MET n 189 " --> pdb=" O THR n 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU n 190 " --> pdb=" O ALA n 186 " (cutoff:3.500A) Processing helix chain 'n' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU n 201 " --> pdb=" O GLU n 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA n 215 " --> pdb=" O GLN n 211 " (cutoff:3.500A) Processing helix chain 'n' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER n 226 " --> pdb=" O PRO n 223 " (cutoff:3.500A) Processing helix chain 'n' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP n 232 " --> pdb=" O GLY n 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU n 234 " --> pdb=" O LYS n 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU n 235 " --> pdb=" O ASN n 231 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU n 237 " --> pdb=" O LEU n 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN n 249 " --> pdb=" O GLY n 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG n 250 " --> pdb=" O VAL n 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE n 251 " --> pdb=" O GLN n 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS n 252 " --> pdb=" O MET n 248 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE o 14 " --> pdb=" O TYR o 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE o 15 " --> pdb=" O VAL o 11 " (cutoff:3.500A) Processing helix chain 'o' and resid 18 through 32 Processing helix chain 'o' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG o 49 " --> pdb=" O TRP o 45 " (cutoff:3.500A) Processing helix chain 'o' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU o 66 " --> pdb=" O PHE o 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR o 67 " --> pdb=" O VAL o 63 " (cutoff:3.500A) Processing helix chain 'o' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN o 81 " --> pdb=" O ARG o 77 " (cutoff:3.500A) Processing helix chain 'o' and resid 86 through 88 No H-bonds generated for 'chain 'o' and resid 86 through 88' Processing helix chain 'o' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET o 93 " --> pdb=" O ASP o 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS o 95 " --> pdb=" O ASN o 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS o 102 " --> pdb=" O LYS o 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG o 105 " --> pdb=" O ARG o 101 " (cutoff:3.500A) Processing helix chain 'o' and resid 108 through 117 Processing helix chain 'o' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU o 124 " --> pdb=" O SER o 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA o 125 " --> pdb=" O ALA o 121 " (cutoff:3.500A) Processing helix chain 'o' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS o 162 " --> pdb=" O GLN o 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET o 189 " --> pdb=" O THR o 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU o 190 " --> pdb=" O ALA o 186 " (cutoff:3.500A) Processing helix chain 'o' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU o 201 " --> pdb=" O GLU o 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA o 215 " --> pdb=" O GLN o 211 " (cutoff:3.500A) Processing helix chain 'o' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER o 226 " --> pdb=" O PRO o 223 " (cutoff:3.500A) Processing helix chain 'o' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP o 232 " --> pdb=" O GLY o 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU o 234 " --> pdb=" O LYS o 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU o 235 " --> pdb=" O ASN o 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU o 237 " --> pdb=" O LEU o 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN o 249 " --> pdb=" O GLY o 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG o 250 " --> pdb=" O VAL o 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE o 251 " --> pdb=" O GLN o 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS o 252 " --> pdb=" O MET o 248 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE p 14 " --> pdb=" O TYR p 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE p 15 " --> pdb=" O VAL p 11 " (cutoff:3.500A) Processing helix chain 'p' and resid 18 through 32 Processing helix chain 'p' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG p 49 " --> pdb=" O TRP p 45 " (cutoff:3.500A) Processing helix chain 'p' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU p 66 " --> pdb=" O PHE p 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR p 67 " --> pdb=" O VAL p 63 " (cutoff:3.500A) Processing helix chain 'p' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN p 81 " --> pdb=" O ARG p 77 " (cutoff:3.500A) Processing helix chain 'p' and resid 86 through 88 No H-bonds generated for 'chain 'p' and resid 86 through 88' Processing helix chain 'p' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET p 93 " --> pdb=" O ASP p 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS p 95 " --> pdb=" O ASN p 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS p 102 " --> pdb=" O LYS p 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG p 105 " --> pdb=" O ARG p 101 " (cutoff:3.500A) Processing helix chain 'p' and resid 108 through 117 Processing helix chain 'p' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEU p 124 " --> pdb=" O SER p 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA p 125 " --> pdb=" O ALA p 121 " (cutoff:3.500A) Processing helix chain 'p' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS p 162 " --> pdb=" O GLN p 158 " (cutoff:3.500A) Processing helix chain 'p' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET p 189 " --> pdb=" O THR p 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU p 190 " --> pdb=" O ALA p 186 " (cutoff:3.500A) Processing helix chain 'p' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU p 201 " --> pdb=" O GLU p 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA p 215 " --> pdb=" O GLN p 211 " (cutoff:3.500A) Processing helix chain 'p' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER p 226 " --> pdb=" O PRO p 223 " (cutoff:3.500A) Processing helix chain 'p' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP p 232 " --> pdb=" O GLY p 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU p 234 " --> pdb=" O LYS p 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU p 235 " --> pdb=" O ASN p 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU p 237 " --> pdb=" O LEU p 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN p 249 " --> pdb=" O GLY p 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG p 250 " --> pdb=" O VAL p 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE p 251 " --> pdb=" O GLN p 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS p 252 " --> pdb=" O MET p 248 " (cutoff:3.500A) Processing helix chain 'q' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE q 14 " --> pdb=" O TYR q 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE q 15 " --> pdb=" O VAL q 11 " (cutoff:3.500A) Processing helix chain 'q' and resid 18 through 32 Processing helix chain 'q' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG q 49 " --> pdb=" O TRP q 45 " (cutoff:3.500A) Processing helix chain 'q' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU q 66 " --> pdb=" O PHE q 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR q 67 " --> pdb=" O VAL q 63 " (cutoff:3.500A) Processing helix chain 'q' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN q 81 " --> pdb=" O ARG q 77 " (cutoff:3.500A) Processing helix chain 'q' and resid 86 through 88 No H-bonds generated for 'chain 'q' and resid 86 through 88' Processing helix chain 'q' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET q 93 " --> pdb=" O ASP q 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS q 95 " --> pdb=" O ASN q 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS q 102 " --> pdb=" O LYS q 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG q 105 " --> pdb=" O ARG q 101 " (cutoff:3.500A) Processing helix chain 'q' and resid 108 through 117 Processing helix chain 'q' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU q 124 " --> pdb=" O SER q 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA q 125 " --> pdb=" O ALA q 121 " (cutoff:3.500A) Processing helix chain 'q' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS q 162 " --> pdb=" O GLN q 158 " (cutoff:3.500A) Processing helix chain 'q' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET q 189 " --> pdb=" O THR q 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU q 190 " --> pdb=" O ALA q 186 " (cutoff:3.500A) Processing helix chain 'q' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU q 201 " --> pdb=" O GLU q 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA q 215 " --> pdb=" O GLN q 211 " (cutoff:3.500A) Processing helix chain 'q' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER q 226 " --> pdb=" O PRO q 223 " (cutoff:3.500A) Processing helix chain 'q' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP q 232 " --> pdb=" O GLY q 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU q 234 " --> pdb=" O LYS q 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU q 235 " --> pdb=" O ASN q 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU q 237 " --> pdb=" O LEU q 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN q 249 " --> pdb=" O GLY q 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG q 250 " --> pdb=" O VAL q 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE q 251 " --> pdb=" O GLN q 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS q 252 " --> pdb=" O MET q 248 " (cutoff:3.500A) Processing helix chain 'r' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE r 14 " --> pdb=" O TYR r 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE r 15 " --> pdb=" O VAL r 11 " (cutoff:3.500A) Processing helix chain 'r' and resid 18 through 32 Processing helix chain 'r' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARG r 49 " --> pdb=" O TRP r 45 " (cutoff:3.500A) Processing helix chain 'r' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU r 66 " --> pdb=" O PHE r 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR r 67 " --> pdb=" O VAL r 63 " (cutoff:3.500A) Processing helix chain 'r' and resid 77 through 85 removed outlier: 3.558A pdb=" N GLN r 81 " --> pdb=" O ARG r 77 " (cutoff:3.500A) Processing helix chain 'r' and resid 86 through 88 No H-bonds generated for 'chain 'r' and resid 86 through 88' Processing helix chain 'r' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET r 93 " --> pdb=" O ASP r 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS r 95 " --> pdb=" O ASN r 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS r 102 " --> pdb=" O LYS r 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG r 105 " --> pdb=" O ARG r 101 " (cutoff:3.500A) Processing helix chain 'r' and resid 108 through 117 Processing helix chain 'r' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU r 124 " --> pdb=" O SER r 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA r 125 " --> pdb=" O ALA r 121 " (cutoff:3.500A) Processing helix chain 'r' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS r 162 " --> pdb=" O GLN r 158 " (cutoff:3.500A) Processing helix chain 'r' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET r 189 " --> pdb=" O THR r 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU r 190 " --> pdb=" O ALA r 186 " (cutoff:3.500A) Processing helix chain 'r' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA r 215 " --> pdb=" O GLN r 211 " (cutoff:3.500A) Processing helix chain 'r' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER r 226 " --> pdb=" O PRO r 223 " (cutoff:3.500A) Processing helix chain 'r' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP r 232 " --> pdb=" O GLY r 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU r 234 " --> pdb=" O LYS r 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU r 235 " --> pdb=" O ASN r 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU r 237 " --> pdb=" O LEU r 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN r 249 " --> pdb=" O GLY r 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG r 250 " --> pdb=" O VAL r 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE r 251 " --> pdb=" O GLN r 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS r 252 " --> pdb=" O MET r 248 " (cutoff:3.500A) Processing helix chain 's' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE s 14 " --> pdb=" O TYR s 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE s 15 " --> pdb=" O VAL s 11 " (cutoff:3.500A) Processing helix chain 's' and resid 18 through 32 Processing helix chain 's' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG s 49 " --> pdb=" O TRP s 45 " (cutoff:3.500A) Processing helix chain 's' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU s 66 " --> pdb=" O PHE s 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR s 67 " --> pdb=" O VAL s 63 " (cutoff:3.500A) Processing helix chain 's' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN s 81 " --> pdb=" O ARG s 77 " (cutoff:3.500A) Processing helix chain 's' and resid 86 through 88 No H-bonds generated for 'chain 's' and resid 86 through 88' Processing helix chain 's' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET s 93 " --> pdb=" O ASP s 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS s 95 " --> pdb=" O ASN s 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS s 102 " --> pdb=" O LYS s 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG s 105 " --> pdb=" O ARG s 101 " (cutoff:3.500A) Processing helix chain 's' and resid 108 through 117 Processing helix chain 's' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU s 124 " --> pdb=" O SER s 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA s 125 " --> pdb=" O ALA s 121 " (cutoff:3.500A) Processing helix chain 's' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS s 162 " --> pdb=" O GLN s 158 " (cutoff:3.500A) Processing helix chain 's' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET s 189 " --> pdb=" O THR s 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU s 190 " --> pdb=" O ALA s 186 " (cutoff:3.500A) Processing helix chain 's' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU s 201 " --> pdb=" O GLU s 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA s 215 " --> pdb=" O GLN s 211 " (cutoff:3.500A) Processing helix chain 's' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER s 226 " --> pdb=" O PRO s 223 " (cutoff:3.500A) Processing helix chain 's' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP s 232 " --> pdb=" O GLY s 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU s 234 " --> pdb=" O LYS s 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU s 235 " --> pdb=" O ASN s 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU s 237 " --> pdb=" O LEU s 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN s 249 " --> pdb=" O GLY s 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG s 250 " --> pdb=" O VAL s 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE s 251 " --> pdb=" O GLN s 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS s 252 " --> pdb=" O MET s 248 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE t 14 " --> pdb=" O TYR t 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE t 15 " --> pdb=" O VAL t 11 " (cutoff:3.500A) Processing helix chain 't' and resid 18 through 32 Processing helix chain 't' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG t 49 " --> pdb=" O TRP t 45 " (cutoff:3.500A) Processing helix chain 't' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU t 66 " --> pdb=" O PHE t 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR t 67 " --> pdb=" O VAL t 63 " (cutoff:3.500A) Processing helix chain 't' and resid 77 through 85 removed outlier: 3.558A pdb=" N GLN t 81 " --> pdb=" O ARG t 77 " (cutoff:3.500A) Processing helix chain 't' and resid 86 through 88 No H-bonds generated for 'chain 't' and resid 86 through 88' Processing helix chain 't' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET t 93 " --> pdb=" O ASP t 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS t 95 " --> pdb=" O ASN t 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS t 102 " --> pdb=" O LYS t 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG t 105 " --> pdb=" O ARG t 101 " (cutoff:3.500A) Processing helix chain 't' and resid 108 through 117 Processing helix chain 't' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU t 124 " --> pdb=" O SER t 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA t 125 " --> pdb=" O ALA t 121 " (cutoff:3.500A) Processing helix chain 't' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS t 162 " --> pdb=" O GLN t 158 " (cutoff:3.500A) Processing helix chain 't' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET t 189 " --> pdb=" O THR t 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU t 190 " --> pdb=" O ALA t 186 " (cutoff:3.500A) Processing helix chain 't' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLU t 201 " --> pdb=" O GLU t 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA t 215 " --> pdb=" O GLN t 211 " (cutoff:3.500A) Processing helix chain 't' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER t 226 " --> pdb=" O PRO t 223 " (cutoff:3.500A) Processing helix chain 't' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP t 232 " --> pdb=" O GLY t 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU t 234 " --> pdb=" O LYS t 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU t 235 " --> pdb=" O ASN t 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU t 237 " --> pdb=" O LEU t 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN t 249 " --> pdb=" O GLY t 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG t 250 " --> pdb=" O VAL t 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE t 251 " --> pdb=" O GLN t 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS t 252 " --> pdb=" O MET t 248 " (cutoff:3.500A) Processing helix chain 'u' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE u 14 " --> pdb=" O TYR u 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE u 15 " --> pdb=" O VAL u 11 " (cutoff:3.500A) Processing helix chain 'u' and resid 18 through 32 Processing helix chain 'u' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG u 49 " --> pdb=" O TRP u 45 " (cutoff:3.500A) Processing helix chain 'u' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEU u 66 " --> pdb=" O PHE u 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR u 67 " --> pdb=" O VAL u 63 " (cutoff:3.500A) Processing helix chain 'u' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN u 81 " --> pdb=" O ARG u 77 " (cutoff:3.500A) Processing helix chain 'u' and resid 86 through 88 No H-bonds generated for 'chain 'u' and resid 86 through 88' Processing helix chain 'u' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET u 93 " --> pdb=" O ASP u 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS u 95 " --> pdb=" O ASN u 91 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS u 102 " --> pdb=" O LYS u 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG u 105 " --> pdb=" O ARG u 101 " (cutoff:3.500A) Processing helix chain 'u' and resid 108 through 117 Processing helix chain 'u' and resid 120 through 133 removed outlier: 3.544A pdb=" N LEU u 124 " --> pdb=" O SER u 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA u 125 " --> pdb=" O ALA u 121 " (cutoff:3.500A) Processing helix chain 'u' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS u 162 " --> pdb=" O GLN u 158 " (cutoff:3.500A) Processing helix chain 'u' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET u 189 " --> pdb=" O THR u 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU u 190 " --> pdb=" O ALA u 186 " (cutoff:3.500A) Processing helix chain 'u' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU u 201 " --> pdb=" O GLU u 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA u 215 " --> pdb=" O GLN u 211 " (cutoff:3.500A) Processing helix chain 'u' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER u 226 " --> pdb=" O PRO u 223 " (cutoff:3.500A) Processing helix chain 'u' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP u 232 " --> pdb=" O GLY u 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU u 234 " --> pdb=" O LYS u 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU u 235 " --> pdb=" O ASN u 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU u 237 " --> pdb=" O LEU u 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN u 249 " --> pdb=" O GLY u 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG u 250 " --> pdb=" O VAL u 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHE u 251 " --> pdb=" O GLN u 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS u 252 " --> pdb=" O MET u 248 " (cutoff:3.500A) Processing helix chain 'v' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE v 14 " --> pdb=" O TYR v 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE v 15 " --> pdb=" O VAL v 11 " (cutoff:3.500A) Processing helix chain 'v' and resid 18 through 32 Processing helix chain 'v' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG v 49 " --> pdb=" O TRP v 45 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU v 66 " --> pdb=" O PHE v 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR v 67 " --> pdb=" O VAL v 63 " (cutoff:3.500A) Processing helix chain 'v' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN v 81 " --> pdb=" O ARG v 77 " (cutoff:3.500A) Processing helix chain 'v' and resid 86 through 88 No H-bonds generated for 'chain 'v' and resid 86 through 88' Processing helix chain 'v' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET v 93 " --> pdb=" O ASP v 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS v 95 " --> pdb=" O ASN v 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS v 102 " --> pdb=" O LYS v 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG v 105 " --> pdb=" O ARG v 101 " (cutoff:3.500A) Processing helix chain 'v' and resid 108 through 117 Processing helix chain 'v' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU v 124 " --> pdb=" O SER v 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA v 125 " --> pdb=" O ALA v 121 " (cutoff:3.500A) Processing helix chain 'v' and resid 139 through 167 removed outlier: 3.596A pdb=" N HIS v 162 " --> pdb=" O GLN v 158 " (cutoff:3.500A) Processing helix chain 'v' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET v 189 " --> pdb=" O THR v 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU v 190 " --> pdb=" O ALA v 186 " (cutoff:3.500A) Processing helix chain 'v' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLU v 201 " --> pdb=" O GLU v 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA v 215 " --> pdb=" O GLN v 211 " (cutoff:3.500A) Processing helix chain 'v' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER v 226 " --> pdb=" O PRO v 223 " (cutoff:3.500A) Processing helix chain 'v' and resid 228 through 252 removed outlier: 4.098A pdb=" N ASP v 232 " --> pdb=" O GLY v 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU v 234 " --> pdb=" O LYS v 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU v 235 " --> pdb=" O ASN v 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU v 237 " --> pdb=" O LEU v 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN v 249 " --> pdb=" O GLY v 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG v 250 " --> pdb=" O VAL v 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE v 251 " --> pdb=" O GLN v 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS v 252 " --> pdb=" O MET v 248 " (cutoff:3.500A) Processing helix chain 'w' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE w 14 " --> pdb=" O TYR w 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE w 15 " --> pdb=" O VAL w 11 " (cutoff:3.500A) Processing helix chain 'w' and resid 18 through 32 Processing helix chain 'w' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG w 49 " --> pdb=" O TRP w 45 " (cutoff:3.500A) Processing helix chain 'w' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU w 66 " --> pdb=" O PHE w 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR w 67 " --> pdb=" O VAL w 63 " (cutoff:3.500A) Processing helix chain 'w' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLN w 81 " --> pdb=" O ARG w 77 " (cutoff:3.500A) Processing helix chain 'w' and resid 86 through 88 No H-bonds generated for 'chain 'w' and resid 86 through 88' Processing helix chain 'w' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET w 93 " --> pdb=" O ASP w 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS w 95 " --> pdb=" O ASN w 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS w 102 " --> pdb=" O LYS w 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG w 105 " --> pdb=" O ARG w 101 " (cutoff:3.500A) Processing helix chain 'w' and resid 108 through 117 Processing helix chain 'w' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU w 124 " --> pdb=" O SER w 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA w 125 " --> pdb=" O ALA w 121 " (cutoff:3.500A) Processing helix chain 'w' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS w 162 " --> pdb=" O GLN w 158 " (cutoff:3.500A) Processing helix chain 'w' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET w 189 " --> pdb=" O THR w 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU w 190 " --> pdb=" O ALA w 186 " (cutoff:3.500A) Processing helix chain 'w' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU w 201 " --> pdb=" O GLU w 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA w 215 " --> pdb=" O GLN w 211 " (cutoff:3.500A) Processing helix chain 'w' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER w 226 " --> pdb=" O PRO w 223 " (cutoff:3.500A) Processing helix chain 'w' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP w 232 " --> pdb=" O GLY w 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU w 234 " --> pdb=" O LYS w 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU w 235 " --> pdb=" O ASN w 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU w 237 " --> pdb=" O LEU w 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN w 249 " --> pdb=" O GLY w 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG w 250 " --> pdb=" O VAL w 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE w 251 " --> pdb=" O GLN w 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS w 252 " --> pdb=" O MET w 248 " (cutoff:3.500A) Processing helix chain 'x' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILE x 14 " --> pdb=" O TYR x 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE x 15 " --> pdb=" O VAL x 11 " (cutoff:3.500A) Processing helix chain 'x' and resid 18 through 32 Processing helix chain 'x' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG x 49 " --> pdb=" O TRP x 45 " (cutoff:3.500A) Processing helix chain 'x' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU x 66 " --> pdb=" O PHE x 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR x 67 " --> pdb=" O VAL x 63 " (cutoff:3.500A) Processing helix chain 'x' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN x 81 " --> pdb=" O ARG x 77 " (cutoff:3.500A) Processing helix chain 'x' and resid 86 through 88 No H-bonds generated for 'chain 'x' and resid 86 through 88' Processing helix chain 'x' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET x 93 " --> pdb=" O ASP x 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS x 95 " --> pdb=" O ASN x 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS x 102 " --> pdb=" O LYS x 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG x 105 " --> pdb=" O ARG x 101 " (cutoff:3.500A) Processing helix chain 'x' and resid 108 through 117 Processing helix chain 'x' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU x 124 " --> pdb=" O SER x 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA x 125 " --> pdb=" O ALA x 121 " (cutoff:3.500A) Processing helix chain 'x' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS x 162 " --> pdb=" O GLN x 158 " (cutoff:3.500A) Processing helix chain 'x' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET x 189 " --> pdb=" O THR x 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU x 190 " --> pdb=" O ALA x 186 " (cutoff:3.500A) Processing helix chain 'x' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU x 201 " --> pdb=" O GLU x 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA x 215 " --> pdb=" O GLN x 211 " (cutoff:3.500A) Processing helix chain 'x' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER x 226 " --> pdb=" O PRO x 223 " (cutoff:3.500A) Processing helix chain 'x' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASP x 232 " --> pdb=" O GLY x 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU x 234 " --> pdb=" O LYS x 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU x 235 " --> pdb=" O ASN x 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU x 237 " --> pdb=" O LEU x 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN x 249 " --> pdb=" O GLY x 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG x 250 " --> pdb=" O VAL x 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE x 251 " --> pdb=" O GLN x 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS x 252 " --> pdb=" O MET x 248 " (cutoff:3.500A) Processing helix chain 'y' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILE y 14 " --> pdb=" O TYR y 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE y 15 " --> pdb=" O VAL y 11 " (cutoff:3.500A) Processing helix chain 'y' and resid 18 through 32 Processing helix chain 'y' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG y 49 " --> pdb=" O TRP y 45 " (cutoff:3.500A) Processing helix chain 'y' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU y 66 " --> pdb=" O PHE y 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR y 67 " --> pdb=" O VAL y 63 " (cutoff:3.500A) Processing helix chain 'y' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN y 81 " --> pdb=" O ARG y 77 " (cutoff:3.500A) Processing helix chain 'y' and resid 86 through 88 No H-bonds generated for 'chain 'y' and resid 86 through 88' Processing helix chain 'y' and resid 89 through 105 removed outlier: 3.665A pdb=" N MET y 93 " --> pdb=" O ASP y 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS y 95 " --> pdb=" O ASN y 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS y 102 " --> pdb=" O LYS y 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG y 105 " --> pdb=" O ARG y 101 " (cutoff:3.500A) Processing helix chain 'y' and resid 108 through 117 Processing helix chain 'y' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU y 124 " --> pdb=" O SER y 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA y 125 " --> pdb=" O ALA y 121 " (cutoff:3.500A) Processing helix chain 'y' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS y 162 " --> pdb=" O GLN y 158 " (cutoff:3.500A) Processing helix chain 'y' and resid 170 through 192 removed outlier: 3.667A pdb=" N MET y 189 " --> pdb=" O THR y 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU y 190 " --> pdb=" O ALA y 186 " (cutoff:3.500A) Processing helix chain 'y' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU y 201 " --> pdb=" O GLU y 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA y 215 " --> pdb=" O GLN y 211 " (cutoff:3.500A) Processing helix chain 'y' and resid 222 through 226 removed outlier: 3.829A pdb=" N SER y 226 " --> pdb=" O PRO y 223 " (cutoff:3.500A) Processing helix chain 'y' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP y 232 " --> pdb=" O GLY y 228 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU y 234 " --> pdb=" O LYS y 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU y 235 " --> pdb=" O ASN y 231 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU y 237 " --> pdb=" O LEU y 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN y 249 " --> pdb=" O GLY y 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG y 250 " --> pdb=" O VAL y 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE y 251 " --> pdb=" O GLN y 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS y 252 " --> pdb=" O MET y 248 " (cutoff:3.500A) Processing helix chain 'z' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILE z 14 " --> pdb=" O TYR z 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE z 15 " --> pdb=" O VAL z 11 " (cutoff:3.500A) Processing helix chain 'z' and resid 18 through 32 Processing helix chain 'z' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARG z 49 " --> pdb=" O TRP z 45 " (cutoff:3.500A) Processing helix chain 'z' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEU z 66 " --> pdb=" O PHE z 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR z 67 " --> pdb=" O VAL z 63 " (cutoff:3.500A) Processing helix chain 'z' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLN z 81 " --> pdb=" O ARG z 77 " (cutoff:3.500A) Processing helix chain 'z' and resid 86 through 88 No H-bonds generated for 'chain 'z' and resid 86 through 88' Processing helix chain 'z' and resid 89 through 105 removed outlier: 3.666A pdb=" N MET z 93 " --> pdb=" O ASP z 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS z 95 " --> pdb=" O ASN z 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS z 102 " --> pdb=" O LYS z 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG z 105 " --> pdb=" O ARG z 101 " (cutoff:3.500A) Processing helix chain 'z' and resid 108 through 117 Processing helix chain 'z' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEU z 124 " --> pdb=" O SER z 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA z 125 " --> pdb=" O ALA z 121 " (cutoff:3.500A) Processing helix chain 'z' and resid 139 through 167 removed outlier: 3.595A pdb=" N HIS z 162 " --> pdb=" O GLN z 158 " (cutoff:3.500A) Processing helix chain 'z' and resid 170 through 192 removed outlier: 3.668A pdb=" N MET z 189 " --> pdb=" O THR z 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU z 190 " --> pdb=" O ALA z 186 " (cutoff:3.500A) Processing helix chain 'z' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLU z 201 " --> pdb=" O GLU z 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA z 215 " --> pdb=" O GLN z 211 " (cutoff:3.500A) Processing helix chain 'z' and resid 222 through 226 removed outlier: 3.830A pdb=" N SER z 226 " --> pdb=" O PRO z 223 " (cutoff:3.500A) Processing helix chain 'z' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASP z 232 " --> pdb=" O GLY z 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU z 234 " --> pdb=" O LYS z 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU z 235 " --> pdb=" O ASN z 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU z 237 " --> pdb=" O LEU z 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLN z 249 " --> pdb=" O GLY z 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG z 250 " --> pdb=" O VAL z 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE z 251 " --> pdb=" O GLN z 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS z 252 " --> pdb=" O MET z 248 " (cutoff:3.500A) Processing helix chain 'AA' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAA 14 " --> pdb=" O TYRAA 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAA 15 " --> pdb=" O VALAA 11 " (cutoff:3.500A) Processing helix chain 'AA' and resid 18 through 32 Processing helix chain 'AA' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAA 49 " --> pdb=" O TRPAA 45 " (cutoff:3.500A) Processing helix chain 'AA' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEUAA 66 " --> pdb=" O PHEAA 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THRAA 67 " --> pdb=" O VALAA 63 " (cutoff:3.500A) Processing helix chain 'AA' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAA 81 " --> pdb=" O ARGAA 77 " (cutoff:3.500A) Processing helix chain 'AA' and resid 86 through 88 No H-bonds generated for 'chain 'AA' and resid 86 through 88' Processing helix chain 'AA' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAA 93 " --> pdb=" O ASPAA 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAA 95 " --> pdb=" O ASNAA 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAA 102 " --> pdb=" O LYSAA 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAA 105 " --> pdb=" O ARGAA 101 " (cutoff:3.500A) Processing helix chain 'AA' and resid 108 through 117 Processing helix chain 'AA' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEUAA 124 " --> pdb=" O SERAA 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALAAA 125 " --> pdb=" O ALAAA 121 " (cutoff:3.500A) Processing helix chain 'AA' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAA 162 " --> pdb=" O GLNAA 158 " (cutoff:3.500A) Processing helix chain 'AA' and resid 170 through 192 removed outlier: 3.667A pdb=" N METAA 189 " --> pdb=" O THRAA 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAA 190 " --> pdb=" O ALAAA 186 " (cutoff:3.500A) Processing helix chain 'AA' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAA 201 " --> pdb=" O GLUAA 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAA 215 " --> pdb=" O GLNAA 211 " (cutoff:3.500A) Processing helix chain 'AA' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAA 226 " --> pdb=" O PROAA 223 " (cutoff:3.500A) Processing helix chain 'AA' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAA 232 " --> pdb=" O GLYAA 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEUAA 234 " --> pdb=" O LYSAA 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAA 235 " --> pdb=" O ASNAA 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEUAA 237 " --> pdb=" O LEUAA 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAA 249 " --> pdb=" O GLYAA 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAA 250 " --> pdb=" O VALAA 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAA 251 " --> pdb=" O GLNAA 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAA 252 " --> pdb=" O METAA 248 " (cutoff:3.500A) Processing helix chain 'AB' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAB 14 " --> pdb=" O TYRAB 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAB 15 " --> pdb=" O VALAB 11 " (cutoff:3.500A) Processing helix chain 'AB' and resid 18 through 32 Processing helix chain 'AB' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAB 49 " --> pdb=" O TRPAB 45 " (cutoff:3.500A) Processing helix chain 'AB' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEUAB 66 " --> pdb=" O PHEAB 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAB 67 " --> pdb=" O VALAB 63 " (cutoff:3.500A) Processing helix chain 'AB' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLNAB 81 " --> pdb=" O ARGAB 77 " (cutoff:3.500A) Processing helix chain 'AB' and resid 86 through 88 No H-bonds generated for 'chain 'AB' and resid 86 through 88' Processing helix chain 'AB' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAB 93 " --> pdb=" O ASPAB 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAB 95 " --> pdb=" O ASNAB 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAB 102 " --> pdb=" O LYSAB 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAB 105 " --> pdb=" O ARGAB 101 " (cutoff:3.500A) Processing helix chain 'AB' and resid 108 through 117 Processing helix chain 'AB' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAB 124 " --> pdb=" O SERAB 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAB 125 " --> pdb=" O ALAAB 121 " (cutoff:3.500A) Processing helix chain 'AB' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAB 162 " --> pdb=" O GLNAB 158 " (cutoff:3.500A) Processing helix chain 'AB' and resid 170 through 192 removed outlier: 3.667A pdb=" N METAB 189 " --> pdb=" O THRAB 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAB 190 " --> pdb=" O ALAAB 186 " (cutoff:3.500A) Processing helix chain 'AB' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAB 201 " --> pdb=" O GLUAB 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALAAB 215 " --> pdb=" O GLNAB 211 " (cutoff:3.500A) Processing helix chain 'AB' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAB 226 " --> pdb=" O PROAB 223 " (cutoff:3.500A) Processing helix chain 'AB' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAB 232 " --> pdb=" O GLYAB 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEUAB 234 " --> pdb=" O LYSAB 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLUAB 235 " --> pdb=" O ASNAB 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEUAB 237 " --> pdb=" O LEUAB 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAB 249 " --> pdb=" O GLYAB 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAB 250 " --> pdb=" O VALAB 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAB 251 " --> pdb=" O GLNAB 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAB 252 " --> pdb=" O METAB 248 " (cutoff:3.500A) Processing helix chain 'AC' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAC 14 " --> pdb=" O TYRAC 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAC 15 " --> pdb=" O VALAC 11 " (cutoff:3.500A) Processing helix chain 'AC' and resid 18 through 32 Processing helix chain 'AC' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAC 49 " --> pdb=" O TRPAC 45 " (cutoff:3.500A) Processing helix chain 'AC' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAC 66 " --> pdb=" O PHEAC 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAC 67 " --> pdb=" O VALAC 63 " (cutoff:3.500A) Processing helix chain 'AC' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAC 81 " --> pdb=" O ARGAC 77 " (cutoff:3.500A) Processing helix chain 'AC' and resid 86 through 88 No H-bonds generated for 'chain 'AC' and resid 86 through 88' Processing helix chain 'AC' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAC 93 " --> pdb=" O ASPAC 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAC 95 " --> pdb=" O ASNAC 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAC 102 " --> pdb=" O LYSAC 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAC 105 " --> pdb=" O ARGAC 101 " (cutoff:3.500A) Processing helix chain 'AC' and resid 108 through 117 Processing helix chain 'AC' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEUAC 124 " --> pdb=" O SERAC 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAC 125 " --> pdb=" O ALAAC 121 " (cutoff:3.500A) Processing helix chain 'AC' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAC 162 " --> pdb=" O GLNAC 158 " (cutoff:3.500A) Processing helix chain 'AC' and resid 170 through 192 removed outlier: 3.667A pdb=" N METAC 189 " --> pdb=" O THRAC 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAC 190 " --> pdb=" O ALAAC 186 " (cutoff:3.500A) Processing helix chain 'AC' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLUAC 201 " --> pdb=" O GLUAC 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAC 215 " --> pdb=" O GLNAC 211 " (cutoff:3.500A) Processing helix chain 'AC' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAC 226 " --> pdb=" O PROAC 223 " (cutoff:3.500A) Processing helix chain 'AC' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASPAC 232 " --> pdb=" O GLYAC 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAC 234 " --> pdb=" O LYSAC 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAC 235 " --> pdb=" O ASNAC 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEUAC 237 " --> pdb=" O LEUAC 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAC 249 " --> pdb=" O GLYAC 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAC 250 " --> pdb=" O VALAC 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAC 251 " --> pdb=" O GLNAC 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAC 252 " --> pdb=" O METAC 248 " (cutoff:3.500A) Processing helix chain 'AD' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAD 14 " --> pdb=" O TYRAD 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILEAD 15 " --> pdb=" O VALAD 11 " (cutoff:3.500A) Processing helix chain 'AD' and resid 18 through 32 Processing helix chain 'AD' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARGAD 49 " --> pdb=" O TRPAD 45 " (cutoff:3.500A) Processing helix chain 'AD' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAD 66 " --> pdb=" O PHEAD 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAD 67 " --> pdb=" O VALAD 63 " (cutoff:3.500A) Processing helix chain 'AD' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAD 81 " --> pdb=" O ARGAD 77 " (cutoff:3.500A) Processing helix chain 'AD' and resid 86 through 88 No H-bonds generated for 'chain 'AD' and resid 86 through 88' Processing helix chain 'AD' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAD 93 " --> pdb=" O ASPAD 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYSAD 95 " --> pdb=" O ASNAD 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYSAD 102 " --> pdb=" O LYSAD 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAD 105 " --> pdb=" O ARGAD 101 " (cutoff:3.500A) Processing helix chain 'AD' and resid 108 through 117 Processing helix chain 'AD' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEUAD 124 " --> pdb=" O SERAD 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAD 125 " --> pdb=" O ALAAD 121 " (cutoff:3.500A) Processing helix chain 'AD' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAD 162 " --> pdb=" O GLNAD 158 " (cutoff:3.500A) Processing helix chain 'AD' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAD 189 " --> pdb=" O THRAD 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAD 190 " --> pdb=" O ALAAD 186 " (cutoff:3.500A) Processing helix chain 'AD' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAD 201 " --> pdb=" O GLUAD 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAD 215 " --> pdb=" O GLNAD 211 " (cutoff:3.500A) Processing helix chain 'AD' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAD 226 " --> pdb=" O PROAD 223 " (cutoff:3.500A) Processing helix chain 'AD' and resid 228 through 252 removed outlier: 4.098A pdb=" N ASPAD 232 " --> pdb=" O GLYAD 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAD 234 " --> pdb=" O LYSAD 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAD 235 " --> pdb=" O ASNAD 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAD 237 " --> pdb=" O LEUAD 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAD 249 " --> pdb=" O GLYAD 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARGAD 250 " --> pdb=" O VALAD 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAD 251 " --> pdb=" O GLNAD 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYSAD 252 " --> pdb=" O METAD 248 " (cutoff:3.500A) Processing helix chain 'AE' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAE 14 " --> pdb=" O TYRAE 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILEAE 15 " --> pdb=" O VALAE 11 " (cutoff:3.500A) Processing helix chain 'AE' and resid 18 through 32 Processing helix chain 'AE' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAE 49 " --> pdb=" O TRPAE 45 " (cutoff:3.500A) Processing helix chain 'AE' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAE 66 " --> pdb=" O PHEAE 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAE 67 " --> pdb=" O VALAE 63 " (cutoff:3.500A) Processing helix chain 'AE' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAE 81 " --> pdb=" O ARGAE 77 " (cutoff:3.500A) Processing helix chain 'AE' and resid 86 through 88 No H-bonds generated for 'chain 'AE' and resid 86 through 88' Processing helix chain 'AE' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAE 93 " --> pdb=" O ASPAE 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAE 95 " --> pdb=" O ASNAE 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYSAE 102 " --> pdb=" O LYSAE 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAE 105 " --> pdb=" O ARGAE 101 " (cutoff:3.500A) Processing helix chain 'AE' and resid 108 through 117 Processing helix chain 'AE' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEUAE 124 " --> pdb=" O SERAE 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAE 125 " --> pdb=" O ALAAE 121 " (cutoff:3.500A) Processing helix chain 'AE' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAE 162 " --> pdb=" O GLNAE 158 " (cutoff:3.500A) Processing helix chain 'AE' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAE 189 " --> pdb=" O THRAE 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAE 190 " --> pdb=" O ALAAE 186 " (cutoff:3.500A) Processing helix chain 'AE' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAE 201 " --> pdb=" O GLUAE 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALAAE 215 " --> pdb=" O GLNAE 211 " (cutoff:3.500A) Processing helix chain 'AE' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAE 226 " --> pdb=" O PROAE 223 " (cutoff:3.500A) Processing helix chain 'AE' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAE 232 " --> pdb=" O GLYAE 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAE 234 " --> pdb=" O LYSAE 230 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLUAE 235 " --> pdb=" O ASNAE 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAE 237 " --> pdb=" O LEUAE 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAE 249 " --> pdb=" O GLYAE 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAE 250 " --> pdb=" O VALAE 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAE 251 " --> pdb=" O GLNAE 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAE 252 " --> pdb=" O METAE 248 " (cutoff:3.500A) Processing helix chain 'AF' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAF 14 " --> pdb=" O TYRAF 10 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILEAF 15 " --> pdb=" O VALAF 11 " (cutoff:3.500A) Processing helix chain 'AF' and resid 18 through 32 Processing helix chain 'AF' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAF 49 " --> pdb=" O TRPAF 45 " (cutoff:3.500A) Processing helix chain 'AF' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAF 66 " --> pdb=" O PHEAF 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAF 67 " --> pdb=" O VALAF 63 " (cutoff:3.500A) Processing helix chain 'AF' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAF 81 " --> pdb=" O ARGAF 77 " (cutoff:3.500A) Processing helix chain 'AF' and resid 86 through 88 No H-bonds generated for 'chain 'AF' and resid 86 through 88' Processing helix chain 'AF' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAF 93 " --> pdb=" O ASPAF 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYSAF 95 " --> pdb=" O ASNAF 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYSAF 102 " --> pdb=" O LYSAF 98 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARGAF 105 " --> pdb=" O ARGAF 101 " (cutoff:3.500A) Processing helix chain 'AF' and resid 108 through 117 Processing helix chain 'AF' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAF 124 " --> pdb=" O SERAF 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAF 125 " --> pdb=" O ALAAF 121 " (cutoff:3.500A) Processing helix chain 'AF' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAF 162 " --> pdb=" O GLNAF 158 " (cutoff:3.500A) Processing helix chain 'AF' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAF 189 " --> pdb=" O THRAF 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAF 190 " --> pdb=" O ALAAF 186 " (cutoff:3.500A) Processing helix chain 'AF' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAF 201 " --> pdb=" O GLUAF 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAF 215 " --> pdb=" O GLNAF 211 " (cutoff:3.500A) Processing helix chain 'AF' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAF 226 " --> pdb=" O PROAF 223 " (cutoff:3.500A) Processing helix chain 'AF' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAF 232 " --> pdb=" O GLYAF 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAF 234 " --> pdb=" O LYSAF 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAF 235 " --> pdb=" O ASNAF 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAF 237 " --> pdb=" O LEUAF 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAF 249 " --> pdb=" O GLYAF 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAF 250 " --> pdb=" O VALAF 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAF 251 " --> pdb=" O GLNAF 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAF 252 " --> pdb=" O METAF 248 " (cutoff:3.500A) Processing helix chain 'AG' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILEAG 14 " --> pdb=" O TYRAG 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAG 15 " --> pdb=" O VALAG 11 " (cutoff:3.500A) Processing helix chain 'AG' and resid 18 through 32 Processing helix chain 'AG' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAG 49 " --> pdb=" O TRPAG 45 " (cutoff:3.500A) Processing helix chain 'AG' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAG 66 " --> pdb=" O PHEAG 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAG 67 " --> pdb=" O VALAG 63 " (cutoff:3.500A) Processing helix chain 'AG' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAG 81 " --> pdb=" O ARGAG 77 " (cutoff:3.500A) Processing helix chain 'AG' and resid 86 through 88 No H-bonds generated for 'chain 'AG' and resid 86 through 88' Processing helix chain 'AG' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAG 93 " --> pdb=" O ASPAG 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAG 95 " --> pdb=" O ASNAG 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAG 102 " --> pdb=" O LYSAG 98 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARGAG 105 " --> pdb=" O ARGAG 101 " (cutoff:3.500A) Processing helix chain 'AG' and resid 108 through 117 Processing helix chain 'AG' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAG 124 " --> pdb=" O SERAG 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAG 125 " --> pdb=" O ALAAG 121 " (cutoff:3.500A) Processing helix chain 'AG' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAG 162 " --> pdb=" O GLNAG 158 " (cutoff:3.500A) Processing helix chain 'AG' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAG 189 " --> pdb=" O THRAG 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAG 190 " --> pdb=" O ALAAG 186 " (cutoff:3.500A) Processing helix chain 'AG' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAG 201 " --> pdb=" O GLUAG 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAG 215 " --> pdb=" O GLNAG 211 " (cutoff:3.500A) Processing helix chain 'AG' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAG 226 " --> pdb=" O PROAG 223 " (cutoff:3.500A) Processing helix chain 'AG' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAG 232 " --> pdb=" O GLYAG 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAG 234 " --> pdb=" O LYSAG 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAG 235 " --> pdb=" O ASNAG 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAG 237 " --> pdb=" O LEUAG 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAG 249 " --> pdb=" O GLYAG 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAG 250 " --> pdb=" O VALAG 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAG 251 " --> pdb=" O GLNAG 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYSAG 252 " --> pdb=" O METAG 248 " (cutoff:3.500A) Processing helix chain 'AH' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAH 14 " --> pdb=" O TYRAH 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILEAH 15 " --> pdb=" O VALAH 11 " (cutoff:3.500A) Processing helix chain 'AH' and resid 18 through 32 Processing helix chain 'AH' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAH 49 " --> pdb=" O TRPAH 45 " (cutoff:3.500A) Processing helix chain 'AH' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAH 66 " --> pdb=" O PHEAH 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAH 67 " --> pdb=" O VALAH 63 " (cutoff:3.500A) Processing helix chain 'AH' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAH 81 " --> pdb=" O ARGAH 77 " (cutoff:3.500A) Processing helix chain 'AH' and resid 86 through 88 No H-bonds generated for 'chain 'AH' and resid 86 through 88' Processing helix chain 'AH' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAH 93 " --> pdb=" O ASPAH 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAH 95 " --> pdb=" O ASNAH 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAH 102 " --> pdb=" O LYSAH 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARGAH 105 " --> pdb=" O ARGAH 101 " (cutoff:3.500A) Processing helix chain 'AH' and resid 108 through 117 Processing helix chain 'AH' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAH 124 " --> pdb=" O SERAH 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAH 125 " --> pdb=" O ALAAH 121 " (cutoff:3.500A) Processing helix chain 'AH' and resid 139 through 167 removed outlier: 3.597A pdb=" N HISAH 162 " --> pdb=" O GLNAH 158 " (cutoff:3.500A) Processing helix chain 'AH' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAH 189 " --> pdb=" O THRAH 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAH 190 " --> pdb=" O ALAAH 186 " (cutoff:3.500A) Processing helix chain 'AH' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAH 201 " --> pdb=" O GLUAH 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAH 215 " --> pdb=" O GLNAH 211 " (cutoff:3.500A) Processing helix chain 'AH' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAH 226 " --> pdb=" O PROAH 223 " (cutoff:3.500A) Processing helix chain 'AH' and resid 228 through 252 removed outlier: 4.098A pdb=" N ASPAH 232 " --> pdb=" O GLYAH 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEUAH 234 " --> pdb=" O LYSAH 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAH 235 " --> pdb=" O ASNAH 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAH 237 " --> pdb=" O LEUAH 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAH 249 " --> pdb=" O GLYAH 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAH 250 " --> pdb=" O VALAH 246 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N PHEAH 251 " --> pdb=" O GLNAH 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYSAH 252 " --> pdb=" O METAH 248 " (cutoff:3.500A) Processing helix chain 'AI' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAI 14 " --> pdb=" O TYRAI 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILEAI 15 " --> pdb=" O VALAI 11 " (cutoff:3.500A) Processing helix chain 'AI' and resid 18 through 32 Processing helix chain 'AI' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAI 49 " --> pdb=" O TRPAI 45 " (cutoff:3.500A) Processing helix chain 'AI' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAI 66 " --> pdb=" O PHEAI 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAI 67 " --> pdb=" O VALAI 63 " (cutoff:3.500A) Processing helix chain 'AI' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAI 81 " --> pdb=" O ARGAI 77 " (cutoff:3.500A) Processing helix chain 'AI' and resid 86 through 88 No H-bonds generated for 'chain 'AI' and resid 86 through 88' Processing helix chain 'AI' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAI 93 " --> pdb=" O ASPAI 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAI 95 " --> pdb=" O ASNAI 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAI 102 " --> pdb=" O LYSAI 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAI 105 " --> pdb=" O ARGAI 101 " (cutoff:3.500A) Processing helix chain 'AI' and resid 108 through 117 Processing helix chain 'AI' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAI 124 " --> pdb=" O SERAI 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAI 125 " --> pdb=" O ALAAI 121 " (cutoff:3.500A) Processing helix chain 'AI' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAI 162 " --> pdb=" O GLNAI 158 " (cutoff:3.500A) Processing helix chain 'AI' and resid 170 through 192 removed outlier: 3.667A pdb=" N METAI 189 " --> pdb=" O THRAI 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAI 190 " --> pdb=" O ALAAI 186 " (cutoff:3.500A) Processing helix chain 'AI' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAI 201 " --> pdb=" O GLUAI 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAI 215 " --> pdb=" O GLNAI 211 " (cutoff:3.500A) Processing helix chain 'AI' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAI 226 " --> pdb=" O PROAI 223 " (cutoff:3.500A) Processing helix chain 'AI' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAI 232 " --> pdb=" O GLYAI 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEUAI 234 " --> pdb=" O LYSAI 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLUAI 235 " --> pdb=" O ASNAI 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAI 237 " --> pdb=" O LEUAI 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAI 249 " --> pdb=" O GLYAI 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARGAI 250 " --> pdb=" O VALAI 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAI 251 " --> pdb=" O GLNAI 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAI 252 " --> pdb=" O METAI 248 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAJ 14 " --> pdb=" O TYRAJ 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAJ 15 " --> pdb=" O VALAJ 11 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 18 through 32 Processing helix chain 'AJ' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAJ 49 " --> pdb=" O TRPAJ 45 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 53 through 68 removed outlier: 3.511A pdb=" N LEUAJ 66 " --> pdb=" O PHEAJ 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAJ 67 " --> pdb=" O VALAJ 63 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAJ 81 " --> pdb=" O ARGAJ 77 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 86 through 88 No H-bonds generated for 'chain 'AJ' and resid 86 through 88' Processing helix chain 'AJ' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAJ 93 " --> pdb=" O ASPAJ 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAJ 95 " --> pdb=" O ASNAJ 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYSAJ 102 " --> pdb=" O LYSAJ 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAJ 105 " --> pdb=" O ARGAJ 101 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 108 through 117 Processing helix chain 'AJ' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEUAJ 124 " --> pdb=" O SERAJ 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAJ 125 " --> pdb=" O ALAAJ 121 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAJ 162 " --> pdb=" O GLNAJ 158 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 170 through 192 removed outlier: 3.667A pdb=" N METAJ 189 " --> pdb=" O THRAJ 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAJ 190 " --> pdb=" O ALAAJ 186 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 197 through 220 removed outlier: 3.661A pdb=" N GLUAJ 201 " --> pdb=" O GLUAJ 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAJ 215 " --> pdb=" O GLNAJ 211 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAJ 226 " --> pdb=" O PROAJ 223 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAJ 232 " --> pdb=" O GLYAJ 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAJ 234 " --> pdb=" O LYSAJ 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAJ 235 " --> pdb=" O ASNAJ 231 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEUAJ 237 " --> pdb=" O LEUAJ 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAJ 249 " --> pdb=" O GLYAJ 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARGAJ 250 " --> pdb=" O VALAJ 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAJ 251 " --> pdb=" O GLNAJ 247 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYSAJ 252 " --> pdb=" O METAJ 248 " (cutoff:3.500A) Processing helix chain 'AK' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAK 14 " --> pdb=" O TYRAK 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAK 15 " --> pdb=" O VALAK 11 " (cutoff:3.500A) Processing helix chain 'AK' and resid 18 through 32 Processing helix chain 'AK' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAK 49 " --> pdb=" O TRPAK 45 " (cutoff:3.500A) Processing helix chain 'AK' and resid 53 through 68 removed outlier: 3.513A pdb=" N LEUAK 66 " --> pdb=" O PHEAK 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAK 67 " --> pdb=" O VALAK 63 " (cutoff:3.500A) Processing helix chain 'AK' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAK 81 " --> pdb=" O ARGAK 77 " (cutoff:3.500A) Processing helix chain 'AK' and resid 86 through 88 No H-bonds generated for 'chain 'AK' and resid 86 through 88' Processing helix chain 'AK' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAK 93 " --> pdb=" O ASPAK 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAK 95 " --> pdb=" O ASNAK 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAK 102 " --> pdb=" O LYSAK 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAK 105 " --> pdb=" O ARGAK 101 " (cutoff:3.500A) Processing helix chain 'AK' and resid 108 through 117 Processing helix chain 'AK' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAK 124 " --> pdb=" O SERAK 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAK 125 " --> pdb=" O ALAAK 121 " (cutoff:3.500A) Processing helix chain 'AK' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAK 162 " --> pdb=" O GLNAK 158 " (cutoff:3.500A) Processing helix chain 'AK' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAK 189 " --> pdb=" O THRAK 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLUAK 190 " --> pdb=" O ALAAK 186 " (cutoff:3.500A) Processing helix chain 'AK' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAK 201 " --> pdb=" O GLUAK 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAK 215 " --> pdb=" O GLNAK 211 " (cutoff:3.500A) Processing helix chain 'AK' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAK 226 " --> pdb=" O PROAK 223 " (cutoff:3.500A) Processing helix chain 'AK' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAK 232 " --> pdb=" O GLYAK 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEUAK 234 " --> pdb=" O LYSAK 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAK 235 " --> pdb=" O ASNAK 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAK 237 " --> pdb=" O LEUAK 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAK 249 " --> pdb=" O GLYAK 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAK 250 " --> pdb=" O VALAK 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAK 251 " --> pdb=" O GLNAK 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAK 252 " --> pdb=" O METAK 248 " (cutoff:3.500A) Processing helix chain 'AL' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAL 14 " --> pdb=" O TYRAL 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAL 15 " --> pdb=" O VALAL 11 " (cutoff:3.500A) Processing helix chain 'AL' and resid 18 through 32 Processing helix chain 'AL' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAL 49 " --> pdb=" O TRPAL 45 " (cutoff:3.500A) Processing helix chain 'AL' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAL 66 " --> pdb=" O PHEAL 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAL 67 " --> pdb=" O VALAL 63 " (cutoff:3.500A) Processing helix chain 'AL' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAL 81 " --> pdb=" O ARGAL 77 " (cutoff:3.500A) Processing helix chain 'AL' and resid 86 through 88 No H-bonds generated for 'chain 'AL' and resid 86 through 88' Processing helix chain 'AL' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAL 93 " --> pdb=" O ASPAL 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAL 95 " --> pdb=" O ASNAL 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYSAL 102 " --> pdb=" O LYSAL 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAL 105 " --> pdb=" O ARGAL 101 " (cutoff:3.500A) Processing helix chain 'AL' and resid 108 through 117 Processing helix chain 'AL' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAL 124 " --> pdb=" O SERAL 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAL 125 " --> pdb=" O ALAAL 121 " (cutoff:3.500A) Processing helix chain 'AL' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAL 162 " --> pdb=" O GLNAL 158 " (cutoff:3.500A) Processing helix chain 'AL' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAL 189 " --> pdb=" O THRAL 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAL 190 " --> pdb=" O ALAAL 186 " (cutoff:3.500A) Processing helix chain 'AL' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAL 201 " --> pdb=" O GLUAL 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAL 215 " --> pdb=" O GLNAL 211 " (cutoff:3.500A) Processing helix chain 'AL' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAL 226 " --> pdb=" O PROAL 223 " (cutoff:3.500A) Processing helix chain 'AL' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAL 232 " --> pdb=" O GLYAL 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAL 234 " --> pdb=" O LYSAL 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLUAL 235 " --> pdb=" O ASNAL 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAL 237 " --> pdb=" O LEUAL 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAL 249 " --> pdb=" O GLYAL 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAL 250 " --> pdb=" O VALAL 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAL 251 " --> pdb=" O GLNAL 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYSAL 252 " --> pdb=" O METAL 248 " (cutoff:3.500A) Processing helix chain 'AM' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAM 14 " --> pdb=" O TYRAM 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAM 15 " --> pdb=" O VALAM 11 " (cutoff:3.500A) Processing helix chain 'AM' and resid 18 through 32 Processing helix chain 'AM' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARGAM 49 " --> pdb=" O TRPAM 45 " (cutoff:3.500A) Processing helix chain 'AM' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAM 66 " --> pdb=" O PHEAM 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAM 67 " --> pdb=" O VALAM 63 " (cutoff:3.500A) Processing helix chain 'AM' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAM 81 " --> pdb=" O ARGAM 77 " (cutoff:3.500A) Processing helix chain 'AM' and resid 86 through 88 No H-bonds generated for 'chain 'AM' and resid 86 through 88' Processing helix chain 'AM' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAM 93 " --> pdb=" O ASPAM 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAM 95 " --> pdb=" O ASNAM 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAM 102 " --> pdb=" O LYSAM 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARGAM 105 " --> pdb=" O ARGAM 101 " (cutoff:3.500A) Processing helix chain 'AM' and resid 108 through 117 Processing helix chain 'AM' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAM 124 " --> pdb=" O SERAM 120 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALAAM 125 " --> pdb=" O ALAAM 121 " (cutoff:3.500A) Processing helix chain 'AM' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAM 162 " --> pdb=" O GLNAM 158 " (cutoff:3.500A) Processing helix chain 'AM' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAM 189 " --> pdb=" O THRAM 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAM 190 " --> pdb=" O ALAAM 186 " (cutoff:3.500A) Processing helix chain 'AM' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAM 201 " --> pdb=" O GLUAM 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAM 215 " --> pdb=" O GLNAM 211 " (cutoff:3.500A) Processing helix chain 'AM' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAM 226 " --> pdb=" O PROAM 223 " (cutoff:3.500A) Processing helix chain 'AM' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAM 232 " --> pdb=" O GLYAM 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAM 234 " --> pdb=" O LYSAM 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAM 235 " --> pdb=" O ASNAM 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAM 237 " --> pdb=" O LEUAM 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAM 249 " --> pdb=" O GLYAM 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAM 250 " --> pdb=" O VALAM 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAM 251 " --> pdb=" O GLNAM 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAM 252 " --> pdb=" O METAM 248 " (cutoff:3.500A) Processing helix chain 'AN' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAN 14 " --> pdb=" O TYRAN 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAN 15 " --> pdb=" O VALAN 11 " (cutoff:3.500A) Processing helix chain 'AN' and resid 18 through 32 Processing helix chain 'AN' and resid 38 through 49 removed outlier: 3.637A pdb=" N ARGAN 49 " --> pdb=" O TRPAN 45 " (cutoff:3.500A) Processing helix chain 'AN' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAN 66 " --> pdb=" O PHEAN 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAN 67 " --> pdb=" O VALAN 63 " (cutoff:3.500A) Processing helix chain 'AN' and resid 77 through 85 removed outlier: 3.558A pdb=" N GLNAN 81 " --> pdb=" O ARGAN 77 " (cutoff:3.500A) Processing helix chain 'AN' and resid 86 through 88 No H-bonds generated for 'chain 'AN' and resid 86 through 88' Processing helix chain 'AN' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAN 93 " --> pdb=" O ASPAN 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAN 95 " --> pdb=" O ASNAN 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAN 102 " --> pdb=" O LYSAN 98 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARGAN 105 " --> pdb=" O ARGAN 101 " (cutoff:3.500A) Processing helix chain 'AN' and resid 108 through 117 Processing helix chain 'AN' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEUAN 124 " --> pdb=" O SERAN 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAN 125 " --> pdb=" O ALAAN 121 " (cutoff:3.500A) Processing helix chain 'AN' and resid 139 through 167 removed outlier: 3.596A pdb=" N HISAN 162 " --> pdb=" O GLNAN 158 " (cutoff:3.500A) Processing helix chain 'AN' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAN 189 " --> pdb=" O THRAN 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAN 190 " --> pdb=" O ALAAN 186 " (cutoff:3.500A) Processing helix chain 'AN' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAN 201 " --> pdb=" O GLUAN 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAN 215 " --> pdb=" O GLNAN 211 " (cutoff:3.500A) Processing helix chain 'AN' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAN 226 " --> pdb=" O PROAN 223 " (cutoff:3.500A) Processing helix chain 'AN' and resid 228 through 252 removed outlier: 4.096A pdb=" N ASPAN 232 " --> pdb=" O GLYAN 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAN 234 " --> pdb=" O LYSAN 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAN 235 " --> pdb=" O ASNAN 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAN 237 " --> pdb=" O LEUAN 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAN 249 " --> pdb=" O GLYAN 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAN 250 " --> pdb=" O VALAN 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAN 251 " --> pdb=" O GLNAN 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYSAN 252 " --> pdb=" O METAN 248 " (cutoff:3.500A) Processing helix chain 'AO' and resid 2 through 15 removed outlier: 3.792A pdb=" N ILEAO 14 " --> pdb=" O TYRAO 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAO 15 " --> pdb=" O VALAO 11 " (cutoff:3.500A) Processing helix chain 'AO' and resid 18 through 32 Processing helix chain 'AO' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAO 49 " --> pdb=" O TRPAO 45 " (cutoff:3.500A) Processing helix chain 'AO' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAO 66 " --> pdb=" O PHEAO 62 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THRAO 67 " --> pdb=" O VALAO 63 " (cutoff:3.500A) Processing helix chain 'AO' and resid 77 through 85 removed outlier: 3.558A pdb=" N GLNAO 81 " --> pdb=" O ARGAO 77 " (cutoff:3.500A) Processing helix chain 'AO' and resid 86 through 88 No H-bonds generated for 'chain 'AO' and resid 86 through 88' Processing helix chain 'AO' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAO 93 " --> pdb=" O ASPAO 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAO 95 " --> pdb=" O ASNAO 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAO 102 " --> pdb=" O LYSAO 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAO 105 " --> pdb=" O ARGAO 101 " (cutoff:3.500A) Processing helix chain 'AO' and resid 108 through 117 Processing helix chain 'AO' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAO 124 " --> pdb=" O SERAO 120 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALAAO 125 " --> pdb=" O ALAAO 121 " (cutoff:3.500A) Processing helix chain 'AO' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAO 162 " --> pdb=" O GLNAO 158 " (cutoff:3.500A) Processing helix chain 'AO' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAO 189 " --> pdb=" O THRAO 185 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLUAO 190 " --> pdb=" O ALAAO 186 " (cutoff:3.500A) Processing helix chain 'AO' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAO 201 " --> pdb=" O GLUAO 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALAAO 215 " --> pdb=" O GLNAO 211 " (cutoff:3.500A) Processing helix chain 'AO' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAO 226 " --> pdb=" O PROAO 223 " (cutoff:3.500A) Processing helix chain 'AO' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAO 232 " --> pdb=" O GLYAO 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAO 234 " --> pdb=" O LYSAO 230 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLUAO 235 " --> pdb=" O ASNAO 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAO 237 " --> pdb=" O LEUAO 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAO 249 " --> pdb=" O GLYAO 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAO 250 " --> pdb=" O VALAO 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAO 251 " --> pdb=" O GLNAO 247 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYSAO 252 " --> pdb=" O METAO 248 " (cutoff:3.500A) Processing helix chain 'AP' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAP 14 " --> pdb=" O TYRAP 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAP 15 " --> pdb=" O VALAP 11 " (cutoff:3.500A) Processing helix chain 'AP' and resid 18 through 32 Processing helix chain 'AP' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAP 49 " --> pdb=" O TRPAP 45 " (cutoff:3.500A) Processing helix chain 'AP' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAP 66 " --> pdb=" O PHEAP 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAP 67 " --> pdb=" O VALAP 63 " (cutoff:3.500A) Processing helix chain 'AP' and resid 77 through 85 removed outlier: 3.556A pdb=" N GLNAP 81 " --> pdb=" O ARGAP 77 " (cutoff:3.500A) Processing helix chain 'AP' and resid 86 through 88 No H-bonds generated for 'chain 'AP' and resid 86 through 88' Processing helix chain 'AP' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAP 93 " --> pdb=" O ASPAP 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAP 95 " --> pdb=" O ASNAP 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYSAP 102 " --> pdb=" O LYSAP 98 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARGAP 105 " --> pdb=" O ARGAP 101 " (cutoff:3.500A) Processing helix chain 'AP' and resid 108 through 117 Processing helix chain 'AP' and resid 120 through 133 removed outlier: 3.546A pdb=" N LEUAP 124 " --> pdb=" O SERAP 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAP 125 " --> pdb=" O ALAAP 121 " (cutoff:3.500A) Processing helix chain 'AP' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAP 162 " --> pdb=" O GLNAP 158 " (cutoff:3.500A) Processing helix chain 'AP' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAP 189 " --> pdb=" O THRAP 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAP 190 " --> pdb=" O ALAAP 186 " (cutoff:3.500A) Processing helix chain 'AP' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAP 201 " --> pdb=" O GLUAP 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAP 215 " --> pdb=" O GLNAP 211 " (cutoff:3.500A) Processing helix chain 'AP' and resid 222 through 226 removed outlier: 3.829A pdb=" N SERAP 226 " --> pdb=" O PROAP 223 " (cutoff:3.500A) Processing helix chain 'AP' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAP 232 " --> pdb=" O GLYAP 228 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEUAP 234 " --> pdb=" O LYSAP 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAP 235 " --> pdb=" O ASNAP 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAP 237 " --> pdb=" O LEUAP 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLNAP 249 " --> pdb=" O GLYAP 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARGAP 250 " --> pdb=" O VALAP 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAP 251 " --> pdb=" O GLNAP 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAP 252 " --> pdb=" O METAP 248 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 2 through 15 removed outlier: 3.791A pdb=" N ILEAQ 14 " --> pdb=" O TYRAQ 10 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILEAQ 15 " --> pdb=" O VALAQ 11 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 18 through 32 Processing helix chain 'AQ' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAQ 49 " --> pdb=" O TRPAQ 45 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAQ 66 " --> pdb=" O PHEAQ 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAQ 67 " --> pdb=" O VALAQ 63 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAQ 81 " --> pdb=" O ARGAQ 77 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 86 through 88 No H-bonds generated for 'chain 'AQ' and resid 86 through 88' Processing helix chain 'AQ' and resid 89 through 105 removed outlier: 3.666A pdb=" N METAQ 93 " --> pdb=" O ASPAQ 89 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYSAQ 95 " --> pdb=" O ASNAQ 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAQ 102 " --> pdb=" O LYSAQ 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAQ 105 " --> pdb=" O ARGAQ 101 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 108 through 117 Processing helix chain 'AQ' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAQ 124 " --> pdb=" O SERAQ 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAQ 125 " --> pdb=" O ALAAQ 121 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAQ 162 " --> pdb=" O GLNAQ 158 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAQ 189 " --> pdb=" O THRAQ 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAQ 190 " --> pdb=" O ALAAQ 186 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 197 through 220 removed outlier: 3.663A pdb=" N GLUAQ 201 " --> pdb=" O GLUAQ 197 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALAAQ 215 " --> pdb=" O GLNAQ 211 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAQ 226 " --> pdb=" O PROAQ 223 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAQ 232 " --> pdb=" O GLYAQ 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAQ 234 " --> pdb=" O LYSAQ 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAQ 235 " --> pdb=" O ASNAQ 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAQ 237 " --> pdb=" O LEUAQ 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAQ 249 " --> pdb=" O GLYAQ 245 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARGAQ 250 " --> pdb=" O VALAQ 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAQ 251 " --> pdb=" O GLNAQ 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAQ 252 " --> pdb=" O METAQ 248 " (cutoff:3.500A) Processing helix chain 'AR' and resid 2 through 15 removed outlier: 3.790A pdb=" N ILEAR 14 " --> pdb=" O TYRAR 10 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILEAR 15 " --> pdb=" O VALAR 11 " (cutoff:3.500A) Processing helix chain 'AR' and resid 18 through 32 Processing helix chain 'AR' and resid 38 through 49 removed outlier: 3.638A pdb=" N ARGAR 49 " --> pdb=" O TRPAR 45 " (cutoff:3.500A) Processing helix chain 'AR' and resid 53 through 68 removed outlier: 3.512A pdb=" N LEUAR 66 " --> pdb=" O PHEAR 62 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THRAR 67 " --> pdb=" O VALAR 63 " (cutoff:3.500A) Processing helix chain 'AR' and resid 77 through 85 removed outlier: 3.557A pdb=" N GLNAR 81 " --> pdb=" O ARGAR 77 " (cutoff:3.500A) Processing helix chain 'AR' and resid 86 through 88 No H-bonds generated for 'chain 'AR' and resid 86 through 88' Processing helix chain 'AR' and resid 89 through 105 removed outlier: 3.665A pdb=" N METAR 93 " --> pdb=" O ASPAR 89 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYSAR 95 " --> pdb=" O ASNAR 91 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYSAR 102 " --> pdb=" O LYSAR 98 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARGAR 105 " --> pdb=" O ARGAR 101 " (cutoff:3.500A) Processing helix chain 'AR' and resid 108 through 117 Processing helix chain 'AR' and resid 120 through 133 removed outlier: 3.545A pdb=" N LEUAR 124 " --> pdb=" O SERAR 120 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAR 125 " --> pdb=" O ALAAR 121 " (cutoff:3.500A) Processing helix chain 'AR' and resid 139 through 167 removed outlier: 3.595A pdb=" N HISAR 162 " --> pdb=" O GLNAR 158 " (cutoff:3.500A) Processing helix chain 'AR' and resid 170 through 192 removed outlier: 3.668A pdb=" N METAR 189 " --> pdb=" O THRAR 185 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLUAR 190 " --> pdb=" O ALAAR 186 " (cutoff:3.500A) Processing helix chain 'AR' and resid 197 through 220 removed outlier: 3.662A pdb=" N GLUAR 201 " --> pdb=" O GLUAR 197 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALAAR 215 " --> pdb=" O GLNAR 211 " (cutoff:3.500A) Processing helix chain 'AR' and resid 222 through 226 removed outlier: 3.830A pdb=" N SERAR 226 " --> pdb=" O PROAR 223 " (cutoff:3.500A) Processing helix chain 'AR' and resid 228 through 252 removed outlier: 4.097A pdb=" N ASPAR 232 " --> pdb=" O GLYAR 228 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEUAR 234 " --> pdb=" O LYSAR 230 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLUAR 235 " --> pdb=" O ASNAR 231 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEUAR 237 " --> pdb=" O LEUAR 233 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLNAR 249 " --> pdb=" O GLYAR 245 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARGAR 250 " --> pdb=" O VALAR 246 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHEAR 251 " --> pdb=" O GLNAR 247 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYSAR 252 " --> pdb=" O METAR 248 " (cutoff:3.500A) 10880 hydrogen bonds defined for protein. 32400 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: 76.18 Time building geometry restraints manager: 53.99 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 52467 1.34 - 1.46: 31312 1.46 - 1.58: 70861 1.58 - 1.70: 0 1.70 - 1.82: 2320 Bond restraints: 156960 Sorted by residual: bond pdb=" CB GLUAE 114 " pdb=" CG GLUAE 114 " ideal model delta sigma weight residual 1.520 1.551 -0.031 3.00e-02 1.11e+03 1.09e+00 bond pdb=" CB GLU C 114 " pdb=" CG GLU C 114 " ideal model delta sigma weight residual 1.520 1.551 -0.031 3.00e-02 1.11e+03 1.08e+00 bond pdb=" CB GLU d 114 " pdb=" CG GLU d 114 " ideal model delta sigma weight residual 1.520 1.551 -0.031 3.00e-02 1.11e+03 1.08e+00 bond pdb=" CB GLU x 114 " pdb=" CG GLU x 114 " ideal model delta sigma weight residual 1.520 1.551 -0.031 3.00e-02 1.11e+03 1.07e+00 bond pdb=" CB GLUAO 114 " pdb=" CG GLUAO 114 " ideal model delta sigma weight residual 1.520 1.551 -0.031 3.00e-02 1.11e+03 1.07e+00 ... (remaining 156955 not shown) Histogram of bond angle deviations from ideal: 99.53 - 106.41: 3680 106.41 - 113.29: 87996 113.29 - 120.18: 60180 120.18 - 127.06: 58304 127.06 - 133.94: 1200 Bond angle restraints: 211360 Sorted by residual: angle pdb=" N ILE q 107 " pdb=" CA ILE q 107 " pdb=" C ILE q 107 " ideal model delta sigma weight residual 113.71 110.50 3.21 9.50e-01 1.11e+00 1.14e+01 angle pdb=" N ILE I 107 " pdb=" CA ILE I 107 " pdb=" C ILE I 107 " ideal model delta sigma weight residual 113.71 110.51 3.20 9.50e-01 1.11e+00 1.14e+01 angle pdb=" N ILE k 107 " pdb=" CA ILE k 107 " pdb=" C ILE k 107 " ideal model delta sigma weight residual 113.71 110.51 3.20 9.50e-01 1.11e+00 1.14e+01 angle pdb=" N ILEAN 107 " pdb=" CA ILEAN 107 " pdb=" C ILEAN 107 " ideal model delta sigma weight residual 113.71 110.51 3.20 9.50e-01 1.11e+00 1.14e+01 angle pdb=" N ILE h 107 " pdb=" CA ILE h 107 " pdb=" C ILE h 107 " ideal model delta sigma weight residual 113.71 110.51 3.20 9.50e-01 1.11e+00 1.13e+01 ... (remaining 211355 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.81: 88196 17.81 - 35.62: 6924 35.62 - 53.43: 1440 53.43 - 71.24: 560 71.24 - 89.05: 400 Dihedral angle restraints: 97520 sinusoidal: 39520 harmonic: 58000 Sorted by residual: dihedral pdb=" CB GLU p 235 " pdb=" CG GLU p 235 " pdb=" CD GLU p 235 " pdb=" OE1 GLU p 235 " ideal model delta sinusoidal sigma weight residual 0.00 89.05 -89.05 1 3.00e+01 1.11e-03 1.05e+01 dihedral pdb=" CB GLUAA 235 " pdb=" CG GLUAA 235 " pdb=" CD GLUAA 235 " pdb=" OE1 GLUAA 235 " ideal model delta sinusoidal sigma weight residual 0.00 89.05 -89.05 1 3.00e+01 1.11e-03 1.05e+01 dihedral pdb=" CB GLUAK 235 " pdb=" CG GLUAK 235 " pdb=" CD GLUAK 235 " pdb=" OE1 GLUAK 235 " ideal model delta sinusoidal sigma weight residual 0.00 89.05 -89.05 1 3.00e+01 1.11e-03 1.05e+01 ... (remaining 97517 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 14940 0.027 - 0.054: 7042 0.054 - 0.081: 1757 0.081 - 0.108: 626 0.108 - 0.135: 115 Chirality restraints: 24480 Sorted by residual: chirality pdb=" CA ILE E 15 " pdb=" N ILE E 15 " pdb=" C ILE E 15 " pdb=" CB ILE E 15 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.54e-01 chirality pdb=" CA ILE e 15 " pdb=" N ILE e 15 " pdb=" C ILE e 15 " pdb=" CB ILE e 15 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.53e-01 chirality pdb=" CA ILE R 15 " pdb=" N ILE R 15 " pdb=" C ILE R 15 " pdb=" CB ILE R 15 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.50e-01 ... (remaining 24477 not shown) Planarity restraints: 27280 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLU m 114 " -0.006 2.00e-02 2.50e+03 1.23e-02 1.51e+00 pdb=" CD GLU m 114 " 0.021 2.00e-02 2.50e+03 pdb=" OE1 GLU m 114 " -0.008 2.00e-02 2.50e+03 pdb=" OE2 GLU m 114 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLU g 114 " 0.006 2.00e-02 2.50e+03 1.22e-02 1.49e+00 pdb=" CD GLU g 114 " -0.021 2.00e-02 2.50e+03 pdb=" OE1 GLU g 114 " 0.008 2.00e-02 2.50e+03 pdb=" OE2 GLU g 114 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLU a 114 " -0.006 2.00e-02 2.50e+03 1.22e-02 1.49e+00 pdb=" CD GLU a 114 " 0.021 2.00e-02 2.50e+03 pdb=" OE1 GLU a 114 " -0.008 2.00e-02 2.50e+03 pdb=" OE2 GLU a 114 " -0.008 2.00e-02 2.50e+03 ... (remaining 27277 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.57: 883 2.57 - 3.15: 142360 3.15 - 3.73: 252267 3.73 - 4.32: 337673 4.32 - 4.90: 552022 Nonbonded interactions: 1285205 Sorted by model distance: nonbonded pdb=" OG SER F 161 " pdb=" OE1 GLU G 6 " model vdw 1.986 2.440 nonbonded pdb=" OG SER T 161 " pdb=" OE1 GLU U 6 " model vdw 1.986 2.440 nonbonded pdb=" OE1 GLU 0 6 " pdb=" OG SER 2 161 " model vdw 1.986 2.440 nonbonded pdb=" OE1 GLU D 6 " pdb=" OG SER H 161 " model vdw 1.986 2.440 nonbonded pdb=" OE1 GLU F 6 " pdb=" OG SER J 161 " model vdw 1.986 2.440 ... (remaining 1285200 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 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AO' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' 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' selection = chain 'y' selection = chain 'z' } 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=0.00 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: 8.440 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: 0.160 Extract box with map and model: 29.550 Check model and map are aligned: 1.630 Set scattering table: 1.010 Process input model: 327.550 Find NCS groups from input model: 8.180 Set up NCS constraints: 2.380 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:2.550 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 381.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6851 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 : 0.004 0.031 156960 Z= 0.275 Angle : 0.628 7.104 211360 Z= 0.337 Chirality : 0.034 0.135 24480 Planarity : 0.002 0.019 27280 Dihedral : 15.409 89.055 59920 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 3.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.22 % Favored : 94.78 % Rotamer: Outliers : 0.00 % Allowed : 0.15 % Favored : 99.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.60 (0.06), residues: 19920 helix: 1.40 (0.04), residues: 15120 sheet: None (None), residues: 0 loop : 0.20 (0.09), residues: 4800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP o 45 HIS 0.004 0.001 HIS W 110 PHE 0.011 0.002 PHEAP 79 TYR 0.009 0.001 TYR p 119 ARG 0.003 0.000 ARG X 163 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3975 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3975 time to evaluate : 13.576 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: 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 192 MET cc_start: 0.7735 (ppp) cc_final: 0.7333 (ptm) REVERT: B 135 MET cc_start: 0.7711 (tpp) cc_final: 0.7450 (mmm) REVERT: B 175 HIS cc_start: 0.7124 (m-70) cc_final: 0.6539 (m-70) REVERT: B 189 MET cc_start: 0.6300 (mtt) cc_final: 0.4877 (mtt) REVERT: C 54 PRO cc_start: 0.7884 (Cg_exo) cc_final: 0.7581 (Cg_endo) REVERT: C 133 ASN cc_start: 0.8581 (m-40) cc_final: 0.8196 (m110) REVERT: D 115 ILE cc_start: 0.8615 (tp) cc_final: 0.8411 (tp) REVERT: D 128 MET cc_start: 0.7977 (ttp) cc_final: 0.7638 (ttp) REVERT: E 192 MET cc_start: 0.7123 (ppp) cc_final: 0.6873 (ttp) REVERT: F 165 MET cc_start: 0.8450 (tmm) cc_final: 0.8150 (tmm) REVERT: F 244 MET cc_start: 0.9075 (mtm) cc_final: 0.8866 (mtm) REVERT: G 114 GLU cc_start: 0.8425 (tm-30) cc_final: 0.8182 (tm-30) REVERT: G 165 MET cc_start: 0.8379 (tmm) cc_final: 0.7896 (tmm) REVERT: I 165 MET cc_start: 0.8363 (tmm) cc_final: 0.8134 (tmm) REVERT: J 192 MET cc_start: 0.7431 (ppp) cc_final: 0.7132 (ptm) REVERT: M 176 GLU cc_start: 0.7951 (tp30) cc_final: 0.7734 (tp30) REVERT: M 189 MET cc_start: 0.7788 (mtt) cc_final: 0.7545 (mtt) REVERT: N 140 THR cc_start: 0.9256 (m) cc_final: 0.8900 (p) REVERT: N 158 GLN cc_start: 0.7889 (mm110) cc_final: 0.7404 (mt0) REVERT: N 244 MET cc_start: 0.8106 (mtm) cc_final: 0.7728 (mtp) REVERT: O 140 THR cc_start: 0.9150 (m) cc_final: 0.8926 (p) REVERT: O 154 ILE cc_start: 0.7975 (mt) cc_final: 0.7645 (mt) REVERT: O 158 GLN cc_start: 0.7810 (mm110) cc_final: 0.7413 (mt0) REVERT: P 158 GLN cc_start: 0.7896 (mm110) cc_final: 0.7608 (mt0) REVERT: P 179 MET cc_start: 0.6262 (mpp) cc_final: 0.5915 (ptp) REVERT: P 212 MET cc_start: 0.8238 (tmm) cc_final: 0.8037 (tmm) REVERT: R 41 VAL cc_start: 0.8166 (p) cc_final: 0.7606 (m) REVERT: R 179 MET cc_start: 0.5978 (mpp) cc_final: 0.5246 (ptp) REVERT: R 218 THR cc_start: 0.9201 (m) cc_final: 0.8867 (p) REVERT: S 93 MET cc_start: 0.6425 (ttp) cc_final: 0.6174 (ttp) REVERT: S 179 MET cc_start: 0.5847 (mpp) cc_final: 0.5203 (ptp) REVERT: S 218 THR cc_start: 0.9198 (m) cc_final: 0.8929 (p) REVERT: T 8 GLU cc_start: 0.5578 (tt0) cc_final: 0.5153 (mm-30) REVERT: T 90 PRO cc_start: 0.7232 (Cg_endo) cc_final: 0.6642 (Cg_exo) REVERT: T 179 MET cc_start: 0.5338 (mpp) cc_final: 0.4315 (ptp) REVERT: T 218 THR cc_start: 0.8659 (m) cc_final: 0.8398 (p) REVERT: T 233 LEU cc_start: 0.8175 (mt) cc_final: 0.7923 (mt) REVERT: U 179 MET cc_start: 0.5553 (mpp) cc_final: 0.4471 (ptp) REVERT: U 218 THR cc_start: 0.8885 (m) cc_final: 0.8658 (p) REVERT: U 232 ASP cc_start: 0.6997 (p0) cc_final: 0.6776 (p0) REVERT: V 165 MET cc_start: 0.7425 (tmm) cc_final: 0.6995 (tpp) REVERT: V 179 MET cc_start: 0.5586 (mpp) cc_final: 0.4162 (ptp) REVERT: V 233 LEU cc_start: 0.8123 (mt) cc_final: 0.7387 (mt) REVERT: W 132 TYR cc_start: 0.6423 (t80) cc_final: 0.6182 (t80) REVERT: W 165 MET cc_start: 0.7211 (tmm) cc_final: 0.6831 (tpt) REVERT: W 179 MET cc_start: 0.5276 (mpp) cc_final: 0.4599 (ptp) REVERT: X 130 LEU cc_start: 0.4575 (mt) cc_final: 0.4152 (mp) REVERT: X 165 MET cc_start: 0.6640 (tmm) cc_final: 0.6015 (tmm) REVERT: X 179 MET cc_start: 0.5086 (mpp) cc_final: 0.3835 (ptp) REVERT: X 248 MET cc_start: 0.6396 (mmt) cc_final: 0.5979 (mmm) REVERT: Y 165 MET cc_start: 0.6667 (tmm) cc_final: 0.5914 (tmm) REVERT: Y 179 MET cc_start: 0.5196 (mpp) cc_final: 0.4286 (ptp) REVERT: Z 165 MET cc_start: 0.5983 (tmm) cc_final: 0.5712 (ppp) REVERT: Z 179 MET cc_start: 0.5454 (mpp) cc_final: 0.4562 (ptp) REVERT: 0 24 ILE cc_start: 0.6407 (mt) cc_final: 0.5944 (mt) REVERT: 0 135 MET cc_start: 0.6205 (tpp) cc_final: 0.5747 (tpp) REVERT: 0 165 MET cc_start: 0.5911 (tmm) cc_final: 0.5695 (ppp) REVERT: 0 179 MET cc_start: 0.5643 (mpp) cc_final: 0.5216 (mtt) REVERT: 1 135 MET cc_start: 0.6191 (tpp) cc_final: 0.5909 (tpp) REVERT: 1 179 MET cc_start: 0.6354 (mpp) cc_final: 0.5906 (mtt) REVERT: 2 24 ILE cc_start: 0.6504 (mt) cc_final: 0.5983 (mt) REVERT: 2 179 MET cc_start: 0.5623 (mpp) cc_final: 0.5255 (mtt) REVERT: 3 24 ILE cc_start: 0.7305 (mt) cc_final: 0.6876 (mt) REVERT: 3 179 MET cc_start: 0.6644 (mpp) cc_final: 0.5950 (mtt) REVERT: 3 192 MET cc_start: 0.2354 (ppp) cc_final: 0.1735 (ttt) REVERT: 4 24 ILE cc_start: 0.7375 (mt) cc_final: 0.6900 (mt) REVERT: 4 179 MET cc_start: 0.6731 (mpp) cc_final: 0.5939 (mtt) REVERT: 5 179 MET cc_start: 0.6925 (mpp) cc_final: 0.6658 (mtp) REVERT: 6 175 HIS cc_start: 0.6687 (m-70) cc_final: 0.6031 (m-70) REVERT: 7 189 MET cc_start: 0.6193 (mtt) cc_final: 0.5221 (mtt) REVERT: 8 54 PRO cc_start: 0.8044 (Cg_exo) cc_final: 0.7828 (Cg_endo) REVERT: 9 54 PRO cc_start: 0.8242 (Cg_exo) cc_final: 0.7882 (Cg_endo) REVERT: 9 175 HIS cc_start: 0.7965 (m-70) cc_final: 0.7332 (m-70) REVERT: a 135 MET cc_start: 0.8604 (tpp) cc_final: 0.8115 (mpp) REVERT: a 192 MET cc_start: 0.7207 (ppp) cc_final: 0.6906 (ttp) REVERT: b 165 MET cc_start: 0.7602 (tmm) cc_final: 0.7347 (tmm) REVERT: b 244 MET cc_start: 0.8818 (mtm) cc_final: 0.8466 (mtm) REVERT: c 24 ILE cc_start: 0.9342 (mt) cc_final: 0.9125 (mm) REVERT: c 165 MET cc_start: 0.8172 (tmm) cc_final: 0.7809 (tmm) REVERT: d 165 MET cc_start: 0.8499 (tmm) cc_final: 0.8176 (tmm) REVERT: d 192 MET cc_start: 0.8054 (ppp) cc_final: 0.7237 (ptm) REVERT: f 39 LEU cc_start: 0.8612 (tp) cc_final: 0.8338 (tp) REVERT: g 163 ARG cc_start: 0.7738 (tpp-160) cc_final: 0.7501 (tpp-160) REVERT: g 212 MET cc_start: 0.8857 (tmm) cc_final: 0.8498 (tmm) REVERT: h 192 MET cc_start: 0.8268 (ppp) cc_final: 0.7837 (ptm) REVERT: i 192 MET cc_start: 0.8186 (ppp) cc_final: 0.7777 (ptm) REVERT: k 165 MET cc_start: 0.8487 (tmm) cc_final: 0.7864 (tmm) REVERT: k 244 MET cc_start: 0.8998 (mtm) cc_final: 0.8460 (mtm) REVERT: l 165 MET cc_start: 0.8437 (tmm) cc_final: 0.7943 (tmm) REVERT: l 192 MET cc_start: 0.7527 (ppp) cc_final: 0.6580 (ptm) REVERT: m 115 ILE cc_start: 0.9487 (tp) cc_final: 0.9257 (tp) REVERT: m 165 MET cc_start: 0.8478 (tmm) cc_final: 0.8002 (tmm) REVERT: m 192 MET cc_start: 0.7102 (ppp) cc_final: 0.6720 (ptm) REVERT: n 115 ILE cc_start: 0.9513 (tp) cc_final: 0.9212 (tp) REVERT: n 165 MET cc_start: 0.8404 (tmm) cc_final: 0.8096 (tmm) REVERT: o 14 ILE cc_start: 0.9027 (pt) cc_final: 0.8756 (pt) REVERT: o 30 ASP cc_start: 0.8551 (m-30) cc_final: 0.8293 (m-30) REVERT: o 135 MET cc_start: 0.8463 (tpp) cc_final: 0.7934 (tpp) REVERT: q 93 MET cc_start: 0.7551 (ttp) cc_final: 0.6709 (ttp) REVERT: s 19 PRO cc_start: 0.8076 (Cg_exo) cc_final: 0.5786 (Cg_endo) REVERT: s 20 LEU cc_start: 0.7748 (pp) cc_final: 0.6738 (pp) REVERT: t 19 PRO cc_start: 0.7558 (Cg_exo) cc_final: 0.5668 (Cg_endo) REVERT: t 48 THR cc_start: 0.8578 (m) cc_final: 0.8326 (p) REVERT: t 140 THR cc_start: 0.8654 (m) cc_final: 0.8438 (p) REVERT: t 158 GLN cc_start: 0.7556 (mm110) cc_final: 0.7198 (mt0) REVERT: u 48 THR cc_start: 0.8322 (m) cc_final: 0.8041 (p) REVERT: u 140 THR cc_start: 0.8790 (m) cc_final: 0.8342 (p) REVERT: u 158 GLN cc_start: 0.7429 (mm110) cc_final: 0.6872 (mt0) REVERT: v 30 ASP cc_start: 0.6510 (m-30) cc_final: 0.6304 (m-30) REVERT: v 140 THR cc_start: 0.8334 (m) cc_final: 0.8080 (p) REVERT: v 158 GLN cc_start: 0.6851 (mm110) cc_final: 0.6297 (mt0) REVERT: w 108 THR cc_start: 0.5618 (p) cc_final: 0.5246 (p) REVERT: y 140 THR cc_start: 0.7232 (m) cc_final: 0.6869 (p) REVERT: AA 140 THR cc_start: 0.6696 (m) cc_final: 0.6430 (p) REVERT: AB 140 THR cc_start: 0.6015 (m) cc_final: 0.5801 (p) REVERT: AB 150 THR cc_start: 0.6214 (m) cc_final: 0.5863 (m) REVERT: AC 140 THR cc_start: 0.5405 (m) cc_final: 0.5124 (p) REVERT: AC 150 THR cc_start: 0.5546 (m) cc_final: 0.5216 (m) REVERT: AD 84 LEU cc_start: 0.6274 (mp) cc_final: 0.5954 (mp) REVERT: AD 140 THR cc_start: 0.4380 (m) cc_final: 0.3999 (p) REVERT: AE 177 ASN cc_start: 0.6048 (t0) cc_final: 0.5772 (t0) REVERT: AF 177 ASN cc_start: 0.6215 (t0) cc_final: 0.5883 (t0) REVERT: AG 177 ASN cc_start: 0.6431 (t0) cc_final: 0.5785 (t0) REVERT: AI 3 LEU cc_start: 0.6330 (tp) cc_final: 0.5645 (tp) REVERT: AI 150 THR cc_start: 0.7282 (m) cc_final: 0.7046 (m) REVERT: AJ 232 ASP cc_start: 0.5939 (p0) cc_final: 0.5507 (p0) REVERT: AK 39 LEU cc_start: 0.8380 (tp) cc_final: 0.8171 (tp) REVERT: AK 231 ASN cc_start: 0.6400 (t0) cc_final: 0.5742 (t0) REVERT: AK 232 ASP cc_start: 0.6697 (p0) cc_final: 0.5985 (p0) REVERT: AM 3 LEU cc_start: 0.8356 (tp) cc_final: 0.8028 (tp) REVERT: AM 7 VAL cc_start: 0.8657 (p) cc_final: 0.8339 (p) REVERT: AN 127 CYS cc_start: 0.8568 (t) cc_final: 0.8181 (t) REVERT: AN 163 ARG cc_start: 0.7906 (tpp-160) cc_final: 0.7651 (tpp-160) REVERT: AO 192 MET cc_start: 0.8000 (ppp) cc_final: 0.7682 (ptm) REVERT: AQ 148 CYS cc_start: 0.8832 (m) cc_final: 0.8513 (m) REVERT: AQ 189 MET cc_start: 0.9019 (mtt) cc_final: 0.8628 (mtt) REVERT: AQ 192 MET cc_start: 0.8203 (ppp) cc_final: 0.7292 (ptm) REVERT: AR 148 CYS cc_start: 0.8574 (m) cc_final: 0.8321 (m) REVERT: AR 244 MET cc_start: 0.9120 (mtm) cc_final: 0.8914 (mtm) outliers start: 0 outliers final: 0 residues processed: 3975 average time/residue: 1.2160 time to fit residues: 8722.3411 Evaluate side-chains 2677 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2677 time to evaluate : 13.453 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1688 optimal weight: 0.8980 chunk 1515 optimal weight: 10.0000 chunk 841 optimal weight: 9.9990 chunk 517 optimal weight: 5.9990 chunk 1022 optimal weight: 3.9990 chunk 809 optimal weight: 8.9990 chunk 1567 optimal weight: 7.9990 chunk 606 optimal weight: 3.9990 chunk 953 optimal weight: 20.0000 chunk 1166 optimal weight: 6.9990 chunk 1816 optimal weight: 5.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 162 HIS ** B 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN C 162 HIS C 247 GLN D 36 ASN D 162 HIS ** D 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN E 162 HIS ** E 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 162 HIS F 164 GLN G 162 HIS G 164 GLN H 162 HIS I 162 HIS I 164 GLN J 162 HIS J 164 GLN K 162 HIS ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 162 HIS ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 162 HIS ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 162 HIS O 162 HIS P 87 ASN P 162 HIS ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 87 ASN ** Q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 81 GLN R 87 ASN R 162 HIS ** R 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 170 ASN ** S 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 GLN T 81 GLN T 162 HIS T 236 ASN U 75 GLN U 81 GLN U 158 GLN U 162 HIS U 170 ASN V 75 GLN ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 211 GLN V 236 ASN W 36 ASN W 75 GLN ** W 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 36 ASN X 162 HIS X 208 GLN X 211 GLN Y 36 ASN Y 110 HIS ** Z 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 36 ASN ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 110 HIS ** 0 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 236 ASN ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 162 HIS ** 3 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 162 HIS ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 162 HIS ** 6 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 162 HIS ** 7 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 162 HIS 8 36 ASN ** 8 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 162 HIS 8 247 GLN 9 36 ASN 9 133 ASN 9 158 GLN 9 162 HIS a 36 ASN a 162 HIS ** a 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 36 ASN b 162 HIS b 164 GLN c 36 ASN c 162 HIS c 164 GLN d 162 HIS d 164 GLN e 162 HIS f 162 HIS g 162 HIS h 162 HIS h 164 GLN i 162 HIS i 164 GLN j 162 HIS j 164 GLN k 162 HIS k 164 GLN l 162 HIS l 164 GLN m 36 ASN m 162 HIS n 36 ASN n 162 HIS o 162 HIS p 162 HIS q 162 HIS r 162 HIS s 162 HIS t 162 HIS ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 162 HIS v 162 HIS ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 75 GLN ** w 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 162 HIS w 177 ASN ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 241 GLN x 75 GLN x 162 HIS ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 241 GLN y 75 GLN ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 241 GLN z 75 GLN ** z 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 214 GLN ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 241 GLN AA 75 GLN ** AA 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 75 GLN AB 87 ASN ** AB 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 241 GLN ** AC 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 241 GLN AD 87 ASN AD 241 GLN AG 162 HIS AH 162 HIS ** AI 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 162 HIS ** AI 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 162 HIS AK 162 HIS AL 162 HIS AM 162 HIS AN 162 HIS AO 162 HIS ** AO 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 162 HIS AP 164 GLN AQ 162 HIS AQ 164 GLN Total number of N/Q/H flips: 131 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7842 moved from start: 0.5806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.117 156960 Z= 0.319 Angle : 0.710 14.301 211360 Z= 0.377 Chirality : 0.042 0.320 24480 Planarity : 0.005 0.068 27280 Dihedral : 4.158 22.164 21680 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 13.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.13 % Favored : 95.87 % Rotamer: Outliers : 1.98 % Allowed : 10.52 % Favored : 87.50 % 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: 1.12 (0.06), residues: 19920 helix: 1.21 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -1.06 (0.10), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 45 HIS 0.009 0.002 HIS B 110 PHE 0.044 0.003 PHE 0 144 TYR 0.027 0.002 TYR 9 132 ARG 0.018 0.001 ARG C 243 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3079 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 2746 time to evaluate : 13.671 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: symmetry clash REVERT: A 165 MET cc_start: 0.8831 (tmm) cc_final: 0.8207 (tmm) REVERT: A 179 MET cc_start: 0.8546 (mpp) cc_final: 0.8044 (mpp) REVERT: A 192 MET cc_start: 0.8104 (ppp) cc_final: 0.7601 (ptm) REVERT: A 212 MET cc_start: 0.9308 (tmm) cc_final: 0.9075 (tmm) REVERT: B 24 ILE cc_start: 0.9209 (mt) cc_final: 0.8937 (mm) REVERT: B 93 MET cc_start: 0.8518 (ttp) cc_final: 0.8246 (ttm) REVERT: B 148 CYS cc_start: 0.8593 (m) cc_final: 0.8240 (m) REVERT: B 179 MET cc_start: 0.8416 (mpp) cc_final: 0.7647 (mpp) REVERT: B 212 MET cc_start: 0.8673 (ppp) cc_final: 0.8187 (tmm) REVERT: B 244 MET cc_start: 0.8494 (mmm) cc_final: 0.7502 (tpt) REVERT: C 179 MET cc_start: 0.8476 (mpp) cc_final: 0.7735 (mpp) REVERT: C 212 MET cc_start: 0.8807 (ppp) cc_final: 0.8451 (tmm) REVERT: C 244 MET cc_start: 0.9093 (tpp) cc_final: 0.8840 (mmp) REVERT: D 165 MET cc_start: 0.8697 (tmm) cc_final: 0.8434 (tmm) REVERT: D 179 MET cc_start: 0.8592 (mpp) cc_final: 0.8024 (mpp) REVERT: D 212 MET cc_start: 0.8779 (tmm) cc_final: 0.8531 (tmm) REVERT: E 115 ILE cc_start: 0.9426 (tp) cc_final: 0.9204 (tp) REVERT: E 179 MET cc_start: 0.8529 (mpp) cc_final: 0.7919 (mpp) REVERT: E 212 MET cc_start: 0.9192 (ppp) cc_final: 0.8533 (tmm) REVERT: F 43 MET cc_start: 0.9203 (mmm) cc_final: 0.8977 (mmm) REVERT: F 165 MET cc_start: 0.8751 (tmm) cc_final: 0.8305 (tmm) REVERT: G 179 MET cc_start: 0.8457 (mtm) cc_final: 0.8062 (mpp) REVERT: G 212 MET cc_start: 0.9143 (tmm) cc_final: 0.8926 (tmm) REVERT: H 124 LEU cc_start: 0.9143 (mp) cc_final: 0.8931 (tp) REVERT: H 165 MET cc_start: 0.9063 (tmm) cc_final: 0.8050 (tmm) REVERT: H 212 MET cc_start: 0.8799 (tmm) cc_final: 0.8379 (tmm) REVERT: I 165 MET cc_start: 0.8710 (tmm) cc_final: 0.8254 (tmm) REVERT: I 179 MET cc_start: 0.8493 (mpp) cc_final: 0.7818 (mpp) REVERT: J 43 MET cc_start: 0.9442 (mmm) cc_final: 0.9124 (mmm) REVERT: J 179 MET cc_start: 0.8556 (mpp) cc_final: 0.8126 (mpp) REVERT: J 212 MET cc_start: 0.9335 (tmm) cc_final: 0.9117 (tmm) REVERT: J 248 MET cc_start: 0.8922 (mmm) cc_final: 0.8621 (mmp) REVERT: K 30 ASP cc_start: 0.8253 (m-30) cc_final: 0.7923 (m-30) REVERT: K 165 MET cc_start: 0.8728 (tpt) cc_final: 0.8444 (tmm) REVERT: K 216 MET cc_start: 0.9140 (tmm) cc_final: 0.8885 (tmm) REVERT: L 30 ASP cc_start: 0.8035 (m-30) cc_final: 0.7746 (m-30) REVERT: M 179 MET cc_start: 0.8312 (mpp) cc_final: 0.8020 (mpp) REVERT: M 192 MET cc_start: 0.6291 (ppp) cc_final: 0.5155 (ptp) REVERT: N 179 MET cc_start: 0.8384 (mpp) cc_final: 0.7916 (mpp) REVERT: N 192 MET cc_start: 0.6014 (ppp) cc_final: 0.4504 (ptm) REVERT: O 179 MET cc_start: 0.7670 (ptp) cc_final: 0.7362 (ptp) REVERT: O 244 MET cc_start: 0.8497 (OUTLIER) cc_final: 0.8217 (mtm) REVERT: P 248 MET cc_start: 0.7866 (mmm) cc_final: 0.7665 (mmm) REVERT: Q 179 MET cc_start: 0.7878 (mpp) cc_final: 0.7620 (mpp) REVERT: Q 192 MET cc_start: 0.4552 (ppp) cc_final: 0.2932 (ptm) REVERT: Q 248 MET cc_start: 0.7334 (mmm) cc_final: 0.7066 (mmm) REVERT: R 116 SER cc_start: 0.8462 (m) cc_final: 0.8170 (p) REVERT: R 237 LEU cc_start: 0.8895 (tt) cc_final: 0.8651 (tp) REVERT: S 48 THR cc_start: 0.8703 (m) cc_final: 0.8322 (p) REVERT: T 20 LEU cc_start: 0.7434 (pp) cc_final: 0.6089 (pp) REVERT: T 179 MET cc_start: 0.7237 (mpp) cc_final: 0.6838 (mmt) REVERT: T 189 MET cc_start: 0.7443 (mpp) cc_final: 0.7063 (mpp) REVERT: T 218 THR cc_start: 0.9027 (m) cc_final: 0.8769 (p) REVERT: U 48 THR cc_start: 0.8832 (m) cc_final: 0.8484 (p) REVERT: U 113 LYS cc_start: 0.7192 (ttpt) cc_final: 0.6953 (tttt) REVERT: U 218 THR cc_start: 0.9199 (m) cc_final: 0.8904 (p) REVERT: V 44 GLU cc_start: 0.8212 (mm-30) cc_final: 0.8006 (mm-30) REVERT: V 187 LYS cc_start: 0.8140 (pttm) cc_final: 0.7033 (mmpt) REVERT: V 248 MET cc_start: 0.7376 (mmm) cc_final: 0.7169 (mmp) REVERT: W 43 MET cc_start: 0.8435 (mmm) cc_final: 0.8177 (mmm) REVERT: W 165 MET cc_start: 0.8492 (tmm) cc_final: 0.8141 (tmm) REVERT: W 222 HIS cc_start: 0.7567 (OUTLIER) cc_final: 0.7362 (m-70) REVERT: X 20 LEU cc_start: 0.7494 (pp) cc_final: 0.6936 (mm) REVERT: X 30 ASP cc_start: 0.6524 (m-30) cc_final: 0.6307 (m-30) REVERT: X 165 MET cc_start: 0.8509 (tmm) cc_final: 0.8079 (tmm) REVERT: X 189 MET cc_start: 0.5630 (mtt) cc_final: 0.5186 (mtt) REVERT: Y 20 LEU cc_start: 0.7559 (pp) cc_final: 0.7125 (mm) REVERT: Y 165 MET cc_start: 0.8494 (tmm) cc_final: 0.7911 (tmm) REVERT: Z 20 LEU cc_start: 0.7604 (pp) cc_final: 0.7169 (mm) REVERT: Z 24 ILE cc_start: 0.7620 (tp) cc_final: 0.7208 (mm) REVERT: Z 43 MET cc_start: 0.8400 (OUTLIER) cc_final: 0.8092 (mmm) REVERT: Z 165 MET cc_start: 0.8219 (tmm) cc_final: 0.7894 (tmm) REVERT: 0 192 MET cc_start: 0.2282 (ppp) cc_final: 0.1865 (ppp) REVERT: 0 212 MET cc_start: 0.7648 (ppp) cc_final: 0.7287 (ppp) REVERT: 0 222 HIS cc_start: 0.7391 (m-70) cc_final: 0.6961 (m-70) REVERT: 1 31 VAL cc_start: 0.8242 (t) cc_final: 0.7990 (p) REVERT: 1 103 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8920 (tp) REVERT: 1 165 MET cc_start: 0.7884 (ppp) cc_final: 0.7614 (tmm) REVERT: 1 179 MET cc_start: 0.7842 (mpp) cc_final: 0.7218 (mpp) REVERT: 1 189 MET cc_start: 0.6232 (mtt) cc_final: 0.4423 (mtt) REVERT: 1 248 MET cc_start: 0.8025 (OUTLIER) cc_final: 0.7763 (tpt) REVERT: 2 128 MET cc_start: 0.8019 (OUTLIER) cc_final: 0.7701 (mmm) REVERT: 2 172 LEU cc_start: 0.8029 (tp) cc_final: 0.7825 (tt) REVERT: 2 192 MET cc_start: 0.2954 (ppp) cc_final: 0.1850 (ptm) REVERT: 2 233 LEU cc_start: 0.8644 (mt) cc_final: 0.8020 (mt) REVERT: 3 179 MET cc_start: 0.7953 (mpp) cc_final: 0.7480 (mpp) REVERT: 3 192 MET cc_start: 0.3388 (ppp) cc_final: 0.2651 (ttt) REVERT: 4 179 MET cc_start: 0.7943 (mpp) cc_final: 0.7374 (mpp) REVERT: 5 115 ILE cc_start: 0.9150 (tp) cc_final: 0.8915 (tp) REVERT: 5 179 MET cc_start: 0.8206 (mpp) cc_final: 0.7433 (mpp) REVERT: 5 189 MET cc_start: 0.7181 (mtt) cc_final: 0.6758 (mtt) REVERT: 5 244 MET cc_start: 0.8119 (tpt) cc_final: 0.7560 (mmt) REVERT: 6 179 MET cc_start: 0.8462 (mpp) cc_final: 0.7757 (mpp) REVERT: 6 189 MET cc_start: 0.7083 (mtt) cc_final: 0.5824 (mtt) REVERT: 8 148 CYS cc_start: 0.8611 (m) cc_final: 0.8305 (m) REVERT: 8 165 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.7996 (tmm) REVERT: 8 179 MET cc_start: 0.8518 (mpp) cc_final: 0.7786 (mpp) REVERT: 9 165 MET cc_start: 0.8572 (OUTLIER) cc_final: 0.7748 (tmm) REVERT: 9 179 MET cc_start: 0.8411 (mpp) cc_final: 0.7638 (mpp) REVERT: a 124 LEU cc_start: 0.9005 (mt) cc_final: 0.8770 (mp) REVERT: a 179 MET cc_start: 0.8554 (mpp) cc_final: 0.7873 (mpp) REVERT: b 93 MET cc_start: 0.8490 (ttp) cc_final: 0.8245 (mtt) REVERT: b 165 MET cc_start: 0.8881 (tmm) cc_final: 0.8336 (tmm) REVERT: b 179 MET cc_start: 0.8533 (mpp) cc_final: 0.8138 (mpp) REVERT: b 212 MET cc_start: 0.9124 (tmm) cc_final: 0.8914 (tmm) REVERT: c 165 MET cc_start: 0.8806 (tmm) cc_final: 0.8171 (tmm) REVERT: c 179 MET cc_start: 0.8506 (mpp) cc_final: 0.8243 (mpp) REVERT: c 212 MET cc_start: 0.9012 (tmm) cc_final: 0.8668 (tmm) REVERT: d 165 MET cc_start: 0.8888 (tmm) cc_final: 0.8285 (tmm) REVERT: d 179 MET cc_start: 0.8359 (mpp) cc_final: 0.7935 (mpp) REVERT: e 124 LEU cc_start: 0.9020 (mt) cc_final: 0.8674 (mp) REVERT: f 108 THR cc_start: 0.9132 (p) cc_final: 0.8883 (p) REVERT: f 135 MET cc_start: 0.8605 (mtp) cc_final: 0.8320 (ttm) REVERT: f 192 MET cc_start: 0.7917 (ppp) cc_final: 0.7370 (ppp) REVERT: f 212 MET cc_start: 0.9159 (tmm) cc_final: 0.8927 (tmm) REVERT: g 124 LEU cc_start: 0.8934 (mt) cc_final: 0.8573 (mp) REVERT: h 165 MET cc_start: 0.8624 (tmm) cc_final: 0.8247 (tmm) REVERT: h 192 MET cc_start: 0.8365 (ppp) cc_final: 0.7945 (ptm) REVERT: h 237 LEU cc_start: 0.8917 (OUTLIER) cc_final: 0.8578 (tp) REVERT: i 165 MET cc_start: 0.8808 (tmm) cc_final: 0.8515 (tmm) REVERT: i 212 MET cc_start: 0.9102 (tmm) cc_final: 0.8781 (tmm) REVERT: j 212 MET cc_start: 0.9170 (tmm) cc_final: 0.8732 (tmm) REVERT: j 244 MET cc_start: 0.8946 (mtm) cc_final: 0.8722 (mtm) REVERT: j 248 MET cc_start: 0.8756 (OUTLIER) cc_final: 0.8528 (mmm) REVERT: k 93 MET cc_start: 0.8521 (OUTLIER) cc_final: 0.8202 (mtm) REVERT: k 212 MET cc_start: 0.9240 (tmm) cc_final: 0.8989 (tmm) REVERT: l 93 MET cc_start: 0.8689 (OUTLIER) cc_final: 0.8485 (mtt) REVERT: l 165 MET cc_start: 0.8880 (tmm) cc_final: 0.8315 (tmm) REVERT: l 179 MET cc_start: 0.8559 (mpp) cc_final: 0.8158 (mpp) REVERT: m 30 ASP cc_start: 0.8148 (m-30) cc_final: 0.7882 (m-30) REVERT: m 165 MET cc_start: 0.8965 (tmm) cc_final: 0.8508 (tmm) REVERT: m 179 MET cc_start: 0.8617 (mpp) cc_final: 0.8236 (mpp) REVERT: m 212 MET cc_start: 0.9306 (tmm) cc_final: 0.9043 (tmm) REVERT: n 165 MET cc_start: 0.8855 (tmm) cc_final: 0.8503 (tmm) REVERT: n 179 MET cc_start: 0.8619 (mpp) cc_final: 0.8132 (mpp) REVERT: n 212 MET cc_start: 0.9282 (tmm) cc_final: 0.9010 (tmm) REVERT: n 216 MET cc_start: 0.9014 (OUTLIER) cc_final: 0.8476 (ttm) REVERT: o 165 MET cc_start: 0.8750 (tmm) cc_final: 0.8386 (tmm) REVERT: o 179 MET cc_start: 0.8083 (ptp) cc_final: 0.7520 (ptp) REVERT: o 248 MET cc_start: 0.9009 (mmm) cc_final: 0.8582 (mmm) REVERT: p 179 MET cc_start: 0.8136 (ptp) cc_final: 0.7823 (ptp) REVERT: q 165 MET cc_start: 0.8521 (tmm) cc_final: 0.7874 (tmm) REVERT: q 179 MET cc_start: 0.8006 (ptp) cc_final: 0.7700 (ptp) REVERT: r 165 MET cc_start: 0.8891 (tmm) cc_final: 0.8230 (tmm) REVERT: r 179 MET cc_start: 0.7805 (ptp) cc_final: 0.7426 (ptp) REVERT: r 216 MET cc_start: 0.8766 (tmm) cc_final: 0.8549 (tmm) REVERT: s 128 MET cc_start: 0.8568 (mtm) cc_final: 0.8157 (mtm) REVERT: s 179 MET cc_start: 0.7682 (ptp) cc_final: 0.7349 (ptp) REVERT: t 128 MET cc_start: 0.8467 (mtm) cc_final: 0.8150 (mtm) REVERT: t 179 MET cc_start: 0.7518 (ptp) cc_final: 0.7143 (ptp) REVERT: t 212 MET cc_start: 0.8737 (tmm) cc_final: 0.8263 (tmm) REVERT: t 216 MET cc_start: 0.8704 (tmm) cc_final: 0.8156 (tmm) REVERT: u 43 MET cc_start: 0.8591 (tpp) cc_final: 0.8375 (mmt) REVERT: u 84 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8436 (mm) REVERT: u 192 MET cc_start: 0.5464 (ppp) cc_final: 0.4244 (ptt) REVERT: u 216 MET cc_start: 0.8443 (tmm) cc_final: 0.8121 (tmm) REVERT: u 237 LEU cc_start: 0.8712 (tt) cc_final: 0.8498 (tp) REVERT: w 135 MET cc_start: 0.8130 (tpp) cc_final: 0.7875 (ttm) REVERT: w 140 THR cc_start: 0.9104 (m) cc_final: 0.8787 (p) REVERT: w 192 MET cc_start: 0.6164 (ppp) cc_final: 0.4405 (ptt) REVERT: x 94 ASP cc_start: 0.8610 (OUTLIER) cc_final: 0.8137 (t70) REVERT: x 140 THR cc_start: 0.9049 (m) cc_final: 0.8696 (t) REVERT: x 158 GLN cc_start: 0.8007 (mm110) cc_final: 0.7773 (mt0) REVERT: y 20 LEU cc_start: 0.7025 (pp) cc_final: 0.6821 (pt) REVERT: y 158 GLN cc_start: 0.7980 (mm110) cc_final: 0.7775 (mm-40) REVERT: y 165 MET cc_start: 0.8498 (tpt) cc_final: 0.8292 (tpp) REVERT: y 244 MET cc_start: 0.7313 (OUTLIER) cc_final: 0.6725 (mtm) REVERT: z 128 MET cc_start: 0.7510 (ptp) cc_final: 0.7292 (ptp) REVERT: z 150 THR cc_start: 0.8201 (m) cc_final: 0.7764 (m) REVERT: AA 93 MET cc_start: 0.7550 (mtp) cc_final: 0.7035 (mtp) REVERT: AC 12 LEU cc_start: 0.8479 (OUTLIER) cc_final: 0.7805 (mp) REVERT: AC 14 ILE cc_start: 0.7845 (OUTLIER) cc_final: 0.7472 (mt) REVERT: AD 7 VAL cc_start: 0.7824 (p) cc_final: 0.7604 (p) REVERT: AE 84 LEU cc_start: 0.8146 (mp) cc_final: 0.7851 (mp) REVERT: AE 128 MET cc_start: 0.7892 (ptm) cc_final: 0.7451 (ptp) REVERT: AF 179 MET cc_start: 0.7537 (mtt) cc_final: 0.7294 (mtt) REVERT: AG 192 MET cc_start: 0.6434 (ppp) cc_final: 0.6176 (ptt) REVERT: AH 128 MET cc_start: 0.7785 (ptm) cc_final: 0.7506 (ptm) REVERT: AH 189 MET cc_start: 0.8311 (ptp) cc_final: 0.7937 (ptp) REVERT: AH 244 MET cc_start: 0.8307 (mtp) cc_final: 0.8000 (mtp) REVERT: AI 128 MET cc_start: 0.7895 (ptm) cc_final: 0.7650 (ptm) REVERT: AI 231 ASN cc_start: 0.6901 (m-40) cc_final: 0.6323 (m110) REVERT: AJ 84 LEU cc_start: 0.9032 (mp) cc_final: 0.8769 (mp) REVERT: AJ 108 THR cc_start: 0.9031 (p) cc_final: 0.8788 (p) REVERT: AJ 128 MET cc_start: 0.8453 (ptm) cc_final: 0.8003 (ptm) REVERT: AJ 212 MET cc_start: 0.9060 (tmm) cc_final: 0.8747 (tmm) REVERT: AK 128 MET cc_start: 0.8708 (ptm) cc_final: 0.8222 (ptm) REVERT: AK 142 VAL cc_start: 0.9392 (OUTLIER) cc_final: 0.9192 (t) REVERT: AK 212 MET cc_start: 0.9207 (tmm) cc_final: 0.8761 (tmm) REVERT: AK 232 ASP cc_start: 0.6902 (p0) cc_final: 0.6661 (p0) REVERT: AL 124 LEU cc_start: 0.9054 (mt) cc_final: 0.8738 (mp) REVERT: AL 135 MET cc_start: 0.8596 (mtp) cc_final: 0.8371 (mtp) REVERT: AL 179 MET cc_start: 0.8279 (mtm) cc_final: 0.7985 (mtm) REVERT: AN 212 MET cc_start: 0.9142 (tmm) cc_final: 0.8722 (tmm) REVERT: AO 165 MET cc_start: 0.8925 (tmm) cc_final: 0.8263 (tmm) REVERT: AO 179 MET cc_start: 0.8651 (mtm) cc_final: 0.8286 (mtt) REVERT: AP 30 ASP cc_start: 0.8299 (m-30) cc_final: 0.8081 (m-30) REVERT: AP 114 GLU cc_start: 0.8572 (tm-30) cc_final: 0.8359 (tm-30) REVERT: AP 165 MET cc_start: 0.8690 (tmm) cc_final: 0.8161 (tmm) REVERT: AP 212 MET cc_start: 0.9165 (tmm) cc_final: 0.8929 (tmm) REVERT: AQ 179 MET cc_start: 0.8278 (mpp) cc_final: 0.8068 (mpp) REVERT: AQ 212 MET cc_start: 0.9152 (tmm) cc_final: 0.8866 (tmm) REVERT: AR 165 MET cc_start: 0.9235 (tmm) cc_final: 0.8867 (tmm) REVERT: AR 179 MET cc_start: 0.8578 (mpp) cc_final: 0.8150 (mpp) REVERT: AR 216 MET cc_start: 0.8885 (ttm) cc_final: 0.8593 (ttm) outliers start: 333 outliers final: 147 residues processed: 2948 average time/residue: 1.1526 time to fit residues: 6224.4942 Evaluate side-chains 2336 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 2170 time to evaluate : 13.536 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 216 MET Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 140 THR Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain C residue 36 ASN Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 165 MET Chi-restraints excluded: chain E residue 36 ASN Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain F residue 108 THR Chi-restraints excluded: chain G residue 20 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 108 THR Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 108 THR Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 108 THR Chi-restraints excluded: chain O residue 244 MET Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 87 ASN Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain P residue 138 VAL Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 97 VAL Chi-restraints excluded: chain S residue 3 LEU Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 146 LEU Chi-restraints excluded: chain T residue 148 CYS Chi-restraints excluded: chain U residue 3 LEU Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 146 LEU Chi-restraints excluded: chain V residue 148 CYS Chi-restraints excluded: chain W residue 3 LEU Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 222 HIS Chi-restraints excluded: chain X residue 67 THR Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 31 VAL Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 43 MET Chi-restraints excluded: chain 0 residue 67 THR Chi-restraints excluded: chain 0 residue 169 THR Chi-restraints excluded: chain 0 residue 187 LYS Chi-restraints excluded: chain 0 residue 248 MET Chi-restraints excluded: chain 1 residue 32 PHE Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 170 ASN Chi-restraints excluded: chain 1 residue 234 LEU Chi-restraints excluded: chain 1 residue 248 MET Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 2 residue 128 MET Chi-restraints excluded: chain 2 residue 165 MET Chi-restraints excluded: chain 2 residue 170 ASN Chi-restraints excluded: chain 3 residue 124 LEU Chi-restraints excluded: chain 3 residue 168 THR Chi-restraints excluded: chain 3 residue 170 ASN Chi-restraints excluded: chain 4 residue 170 ASN Chi-restraints excluded: chain 4 residue 234 LEU Chi-restraints excluded: chain 5 residue 31 VAL Chi-restraints excluded: chain 5 residue 170 ASN Chi-restraints excluded: chain 6 residue 3 LEU Chi-restraints excluded: chain 6 residue 28 LEU Chi-restraints excluded: chain 6 residue 116 SER Chi-restraints excluded: chain 6 residue 138 VAL Chi-restraints excluded: chain 6 residue 165 MET Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 38 ASP Chi-restraints excluded: chain 7 residue 67 THR Chi-restraints excluded: chain 7 residue 135 MET Chi-restraints excluded: chain 7 residue 138 VAL Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 7 residue 169 THR Chi-restraints excluded: chain 7 residue 246 VAL Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 31 VAL Chi-restraints excluded: chain 8 residue 36 ASN Chi-restraints excluded: chain 8 residue 116 SER Chi-restraints excluded: chain 8 residue 138 VAL Chi-restraints excluded: chain 8 residue 165 MET Chi-restraints excluded: chain 9 residue 36 ASN Chi-restraints excluded: chain 9 residue 97 VAL Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 107 ILE Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 166 VAL Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 166 VAL Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain j residue 248 MET Chi-restraints excluded: chain k residue 93 MET Chi-restraints excluded: chain k residue 108 THR Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain n residue 216 MET Chi-restraints excluded: chain q residue 20 LEU Chi-restraints excluded: chain q residue 97 VAL Chi-restraints excluded: chain r residue 20 LEU Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain s residue 244 MET Chi-restraints excluded: chain t residue 7 VAL Chi-restraints excluded: chain t residue 52 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain t residue 108 THR Chi-restraints excluded: chain u residue 84 LEU Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 117 LEU Chi-restraints excluded: chain u residue 138 VAL Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain v residue 138 VAL Chi-restraints excluded: chain v residue 154 ILE Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain x residue 94 ASP Chi-restraints excluded: chain x residue 97 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 244 MET Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 47 LYS Chi-restraints excluded: chain z residue 154 ILE Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 14 ILE Chi-restraints excluded: chain AA residue 244 MET Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 154 ILE Chi-restraints excluded: chain AC residue 5 THR Chi-restraints excluded: chain AC residue 12 LEU Chi-restraints excluded: chain AC residue 14 ILE Chi-restraints excluded: chain AC residue 154 ILE Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AD residue 222 HIS Chi-restraints excluded: chain AE residue 12 LEU Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 189 MET Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 142 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 14 ILE Chi-restraints excluded: chain AI residue 166 VAL Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 166 VAL Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 142 VAL Chi-restraints excluded: chain AK residue 166 VAL Chi-restraints excluded: chain AL residue 166 VAL Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AM residue 237 LEU Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AR residue 9 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1009 optimal weight: 8.9990 chunk 563 optimal weight: 0.9980 chunk 1511 optimal weight: 6.9990 chunk 1236 optimal weight: 9.9990 chunk 501 optimal weight: 3.9990 chunk 1819 optimal weight: 20.0000 chunk 1965 optimal weight: 9.9990 chunk 1620 optimal weight: 9.9990 chunk 1804 optimal weight: 20.0000 chunk 620 optimal weight: 30.0000 chunk 1459 optimal weight: 4.9990 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 133 ASN ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 110 HIS ** E 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 110 HIS ** F 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 110 HIS ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 110 HIS I 36 ASN ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 164 GLN K 36 ASN ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 36 ASN ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 36 ASN ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 36 ASN ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 36 ASN ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 36 ASN Q 162 HIS R 36 ASN S 36 ASN ** S 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 36 ASN ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 158 GLN U 211 GLN U 236 ASN V 36 ASN ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 158 GLN ** V 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 ASN ** 0 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 158 GLN ** 0 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 158 GLN ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 241 GLN ** 2 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 241 GLN ** 3 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 175 HIS ** 3 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 175 HIS 5 241 GLN ** 6 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 133 ASN 6 241 GLN ** 7 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 133 ASN ** 8 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 133 ASN ** 9 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 110 HIS b 110 HIS c 247 GLN ** d 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 110 HIS e 191 GLN ** h 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 36 ASN ** j 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 158 GLN ** o 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 36 ASN ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 36 ASN ** r 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 36 ASN ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 36 ASN ** t 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 214 GLN ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 36 ASN ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 36 ASN ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 231 ASN ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 162 HIS z 177 ASN ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 241 GLN AB 36 ASN ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 162 HIS ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 162 HIS AE 175 HIS ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 162 HIS AF 175 HIS ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 191 GLN ** AN 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 110 HIS ** AP 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 110 HIS AQ 36 ASN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8274 moved from start: 0.8796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 156960 Z= 0.336 Angle : 0.675 11.627 211360 Z= 0.358 Chirality : 0.040 0.271 24480 Planarity : 0.004 0.093 27280 Dihedral : 3.962 22.410 21680 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 13.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 2.70 % Allowed : 14.45 % Favored : 82.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.06), residues: 19920 helix: 1.48 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.98 (0.10), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPAD 45 HIS 0.009 0.002 HIS Y 110 PHE 0.028 0.002 PHEAM 62 TYR 0.027 0.002 TYR 9 132 ARG 0.009 0.000 ARG W 210 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2478 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 453 poor density : 2025 time to evaluate : 13.499 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: A 165 MET cc_start: 0.8875 (tmm) cc_final: 0.8203 (tmm) REVERT: A 179 MET cc_start: 0.8507 (mpp) cc_final: 0.8139 (mtm) REVERT: A 192 MET cc_start: 0.8215 (ppp) cc_final: 0.7643 (ptm) REVERT: A 212 MET cc_start: 0.9254 (tmm) cc_final: 0.8820 (tmm) REVERT: A 244 MET cc_start: 0.8858 (mtm) cc_final: 0.8653 (mtm) REVERT: B 24 ILE cc_start: 0.9391 (mt) cc_final: 0.9178 (mm) REVERT: B 115 ILE cc_start: 0.9593 (tp) cc_final: 0.9354 (tp) REVERT: B 165 MET cc_start: 0.8631 (OUTLIER) cc_final: 0.8111 (tmm) REVERT: B 179 MET cc_start: 0.8137 (mpp) cc_final: 0.7719 (mpp) REVERT: B 244 MET cc_start: 0.8560 (mmm) cc_final: 0.8320 (tpt) REVERT: C 165 MET cc_start: 0.8729 (OUTLIER) cc_final: 0.7975 (tmm) REVERT: C 244 MET cc_start: 0.9145 (tpp) cc_final: 0.8804 (mtm) REVERT: C 248 MET cc_start: 0.8821 (tpt) cc_final: 0.8617 (mmt) REVERT: D 179 MET cc_start: 0.8493 (mpp) cc_final: 0.8258 (mpp) REVERT: D 212 MET cc_start: 0.8885 (tmm) cc_final: 0.8295 (tmm) REVERT: E 189 MET cc_start: 0.8740 (mtt) cc_final: 0.8471 (mtt) REVERT: E 212 MET cc_start: 0.9287 (OUTLIER) cc_final: 0.8625 (tmm) REVERT: E 216 MET cc_start: 0.8744 (ptm) cc_final: 0.8412 (ptm) REVERT: F 43 MET cc_start: 0.9335 (mmm) cc_final: 0.9042 (mmm) REVERT: F 165 MET cc_start: 0.8893 (tmm) cc_final: 0.8598 (tmm) REVERT: G 165 MET cc_start: 0.9055 (tmm) cc_final: 0.8286 (tmm) REVERT: G 212 MET cc_start: 0.9186 (tmm) cc_final: 0.8738 (tmm) REVERT: H 165 MET cc_start: 0.9129 (tmm) cc_final: 0.8014 (tmm) REVERT: H 212 MET cc_start: 0.8996 (tmm) cc_final: 0.8429 (tmm) REVERT: I 165 MET cc_start: 0.8951 (tmm) cc_final: 0.8387 (tmm) REVERT: I 179 MET cc_start: 0.8743 (mpp) cc_final: 0.8109 (mpp) REVERT: J 43 MET cc_start: 0.9406 (mmm) cc_final: 0.9198 (mmm) REVERT: J 179 MET cc_start: 0.8454 (mpp) cc_final: 0.8185 (mpp) REVERT: J 212 MET cc_start: 0.9322 (tmm) cc_final: 0.8942 (tmm) REVERT: K 165 MET cc_start: 0.8908 (tpt) cc_final: 0.8564 (tmm) REVERT: L 179 MET cc_start: 0.8752 (OUTLIER) cc_final: 0.8384 (mpp) REVERT: M 179 MET cc_start: 0.8563 (mpp) cc_final: 0.7955 (mpp) REVERT: M 192 MET cc_start: 0.7055 (ppp) cc_final: 0.5967 (ptm) REVERT: N 165 MET cc_start: 0.8750 (tpt) cc_final: 0.8476 (tmm) REVERT: N 179 MET cc_start: 0.8621 (mpp) cc_final: 0.7890 (mpp) REVERT: N 192 MET cc_start: 0.7152 (ppp) cc_final: 0.5885 (ptm) REVERT: O 179 MET cc_start: 0.7784 (ptp) cc_final: 0.7563 (ptp) REVERT: O 192 MET cc_start: 0.6512 (ppp) cc_final: 0.5856 (ptm) REVERT: P 179 MET cc_start: 0.8391 (OUTLIER) cc_final: 0.8071 (mtt) REVERT: Q 43 MET cc_start: 0.9384 (mmt) cc_final: 0.9111 (mmm) REVERT: Q 179 MET cc_start: 0.8601 (OUTLIER) cc_final: 0.8271 (mpp) REVERT: R 128 MET cc_start: 0.8490 (mtm) cc_final: 0.8255 (mtm) REVERT: R 165 MET cc_start: 0.8601 (tpt) cc_final: 0.8324 (tmm) REVERT: R 179 MET cc_start: 0.8518 (mpp) cc_final: 0.8202 (mpp) REVERT: R 218 THR cc_start: 0.9650 (OUTLIER) cc_final: 0.9400 (p) REVERT: S 179 MET cc_start: 0.8553 (mpp) cc_final: 0.8316 (mpp) REVERT: T 148 CYS cc_start: 0.8312 (OUTLIER) cc_final: 0.7764 (m) REVERT: U 128 MET cc_start: 0.8751 (mmm) cc_final: 0.8356 (tpp) REVERT: U 192 MET cc_start: 0.5528 (ppp) cc_final: 0.5237 (ppp) REVERT: U 212 MET cc_start: 0.9019 (OUTLIER) cc_final: 0.8551 (tmm) REVERT: U 218 THR cc_start: 0.9516 (m) cc_final: 0.9094 (p) REVERT: V 128 MET cc_start: 0.8474 (mmm) cc_final: 0.8231 (tpp) REVERT: V 148 CYS cc_start: 0.8498 (OUTLIER) cc_final: 0.8078 (m) REVERT: V 187 LYS cc_start: 0.8859 (pttm) cc_final: 0.8012 (mmtt) REVERT: V 219 ILE cc_start: 0.8417 (pt) cc_final: 0.8169 (mt) REVERT: W 115 ILE cc_start: 0.9497 (tp) cc_final: 0.9177 (tp) REVERT: W 165 MET cc_start: 0.8872 (tmm) cc_final: 0.8342 (tmm) REVERT: W 187 LYS cc_start: 0.8917 (pttm) cc_final: 0.8200 (mmtt) REVERT: X 30 ASP cc_start: 0.7831 (m-30) cc_final: 0.7558 (m-30) REVERT: X 93 MET cc_start: 0.7935 (OUTLIER) cc_final: 0.7550 (mtt) REVERT: X 128 MET cc_start: 0.8501 (mmm) cc_final: 0.8238 (tpt) REVERT: X 173 ILE cc_start: 0.8608 (pt) cc_final: 0.8389 (pt) REVERT: X 219 ILE cc_start: 0.8621 (pt) cc_final: 0.8362 (mt) REVERT: X 248 MET cc_start: 0.7939 (mmm) cc_final: 0.7609 (mmm) REVERT: Y 187 LYS cc_start: 0.8676 (pttp) cc_final: 0.7808 (mptt) REVERT: Z 165 MET cc_start: 0.8937 (tmm) cc_final: 0.8575 (tmm) REVERT: Z 192 MET cc_start: 0.4000 (ppp) cc_final: 0.3683 (ppp) REVERT: 0 30 ASP cc_start: 0.8330 (m-30) cc_final: 0.8083 (m-30) REVERT: 0 179 MET cc_start: 0.8284 (mpp) cc_final: 0.7916 (mpp) REVERT: 0 192 MET cc_start: 0.3807 (ppp) cc_final: 0.3584 (ppp) REVERT: 0 244 MET cc_start: 0.7407 (tpp) cc_final: 0.7102 (tpp) REVERT: 0 248 MET cc_start: 0.8182 (mmt) cc_final: 0.7392 (tpt) REVERT: 1 60 LEU cc_start: 0.9455 (mm) cc_final: 0.9199 (mm) REVERT: 1 165 MET cc_start: 0.8405 (OUTLIER) cc_final: 0.8046 (tmm) REVERT: 1 212 MET cc_start: 0.8913 (ppp) cc_final: 0.8470 (tmm) REVERT: 2 165 MET cc_start: 0.8546 (OUTLIER) cc_final: 0.8020 (tmm) REVERT: 2 179 MET cc_start: 0.8366 (mpp) cc_final: 0.8046 (mpp) REVERT: 3 165 MET cc_start: 0.8709 (OUTLIER) cc_final: 0.8018 (tmm) REVERT: 3 244 MET cc_start: 0.8399 (tpp) cc_final: 0.7910 (tpp) REVERT: 4 30 ASP cc_start: 0.8102 (m-30) cc_final: 0.7826 (m-30) REVERT: 4 93 MET cc_start: 0.8645 (ttp) cc_final: 0.8433 (mtm) REVERT: 4 115 ILE cc_start: 0.9523 (tp) cc_final: 0.9253 (tp) REVERT: 4 248 MET cc_start: 0.8386 (tpt) cc_final: 0.7791 (tpt) REVERT: 5 65 THR cc_start: 0.9188 (OUTLIER) cc_final: 0.8987 (p) REVERT: 5 115 ILE cc_start: 0.9487 (tp) cc_final: 0.9284 (tp) REVERT: 5 179 MET cc_start: 0.8174 (mpp) cc_final: 0.7904 (mpp) REVERT: 5 187 LYS cc_start: 0.8652 (tppt) cc_final: 0.8363 (tppt) REVERT: 5 189 MET cc_start: 0.7775 (mtt) cc_final: 0.7574 (mtt) REVERT: 5 212 MET cc_start: 0.8899 (ppp) cc_final: 0.8661 (tmm) REVERT: 5 244 MET cc_start: 0.8448 (tpt) cc_final: 0.7990 (mmt) REVERT: 6 165 MET cc_start: 0.8647 (OUTLIER) cc_final: 0.7990 (tmm) REVERT: 6 212 MET cc_start: 0.9175 (ppp) cc_final: 0.8825 (tmm) REVERT: 6 216 MET cc_start: 0.8434 (OUTLIER) cc_final: 0.8161 (ptm) REVERT: 7 30 ASP cc_start: 0.8985 (m-30) cc_final: 0.8675 (m-30) REVERT: 7 165 MET cc_start: 0.8778 (OUTLIER) cc_final: 0.8325 (tmm) REVERT: 7 189 MET cc_start: 0.7820 (mtt) cc_final: 0.7376 (mtt) REVERT: 7 212 MET cc_start: 0.9123 (ppp) cc_final: 0.8674 (tmm) REVERT: 7 216 MET cc_start: 0.8776 (ppp) cc_final: 0.8372 (ppp) REVERT: 7 244 MET cc_start: 0.8706 (tpp) cc_final: 0.8428 (mmt) REVERT: 8 124 LEU cc_start: 0.9354 (mm) cc_final: 0.9082 (mp) REVERT: 8 165 MET cc_start: 0.8699 (OUTLIER) cc_final: 0.8256 (tmm) REVERT: 9 30 ASP cc_start: 0.9103 (m-30) cc_final: 0.8868 (m-30) REVERT: 9 165 MET cc_start: 0.8726 (OUTLIER) cc_final: 0.8194 (tmm) REVERT: 9 212 MET cc_start: 0.9385 (OUTLIER) cc_final: 0.8645 (tmm) REVERT: a 165 MET cc_start: 0.8720 (tmm) cc_final: 0.8195 (tmm) REVERT: b 212 MET cc_start: 0.9257 (tmm) cc_final: 0.8784 (tmm) REVERT: b 244 MET cc_start: 0.8909 (mtm) cc_final: 0.8556 (mtm) REVERT: c 43 MET cc_start: 0.9485 (mmm) cc_final: 0.9263 (mmm) REVERT: c 165 MET cc_start: 0.9038 (tmm) cc_final: 0.8367 (tmm) REVERT: c 179 MET cc_start: 0.8385 (mpp) cc_final: 0.7805 (mpp) REVERT: c 212 MET cc_start: 0.9109 (tmm) cc_final: 0.8242 (tmm) REVERT: d 165 MET cc_start: 0.8997 (tmm) cc_final: 0.8277 (tmm) REVERT: e 179 MET cc_start: 0.8423 (mtt) cc_final: 0.8214 (mtm) REVERT: f 43 MET cc_start: 0.9577 (mmm) cc_final: 0.9363 (mmm) REVERT: f 165 MET cc_start: 0.9005 (tpp) cc_final: 0.8655 (tpp) REVERT: f 192 MET cc_start: 0.8054 (ppp) cc_final: 0.7537 (ptm) REVERT: f 212 MET cc_start: 0.9212 (tmm) cc_final: 0.8705 (tmm) REVERT: g 165 MET cc_start: 0.8887 (tmm) cc_final: 0.8331 (tmm) REVERT: g 179 MET cc_start: 0.8674 (mtm) cc_final: 0.7984 (mpp) REVERT: g 212 MET cc_start: 0.9099 (tmm) cc_final: 0.8583 (tmm) REVERT: h 114 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8384 (tm-30) REVERT: h 165 MET cc_start: 0.8700 (tmm) cc_final: 0.8208 (tmm) REVERT: i 212 MET cc_start: 0.9116 (tmm) cc_final: 0.8444 (tmm) REVERT: j 165 MET cc_start: 0.9082 (tmm) cc_final: 0.8190 (tmm) REVERT: j 179 MET cc_start: 0.8559 (mtm) cc_final: 0.8317 (mpp) REVERT: j 212 MET cc_start: 0.9183 (tmm) cc_final: 0.8451 (tmm) REVERT: k 93 MET cc_start: 0.8678 (OUTLIER) cc_final: 0.8377 (mtp) REVERT: k 212 MET cc_start: 0.9189 (tmm) cc_final: 0.8566 (tmm) REVERT: l 165 MET cc_start: 0.8894 (tmm) cc_final: 0.8317 (tmm) REVERT: l 212 MET cc_start: 0.9360 (tmm) cc_final: 0.9093 (tmm) REVERT: m 30 ASP cc_start: 0.8405 (m-30) cc_final: 0.8108 (m-30) REVERT: m 165 MET cc_start: 0.9002 (tmm) cc_final: 0.8484 (tmm) REVERT: m 212 MET cc_start: 0.9344 (tmm) cc_final: 0.8977 (tmm) REVERT: n 165 MET cc_start: 0.9049 (tmm) cc_final: 0.8512 (tmm) REVERT: n 179 MET cc_start: 0.8492 (mpp) cc_final: 0.8142 (mpp) REVERT: n 212 MET cc_start: 0.9409 (tmm) cc_final: 0.9058 (tmm) REVERT: o 165 MET cc_start: 0.8992 (tmm) cc_final: 0.8432 (tmm) REVERT: o 179 MET cc_start: 0.7880 (ptp) cc_final: 0.7517 (ptp) REVERT: p 179 MET cc_start: 0.7890 (ptp) cc_final: 0.7441 (ptp) REVERT: p 212 MET cc_start: 0.9330 (tmm) cc_final: 0.8943 (tmm) REVERT: q 84 LEU cc_start: 0.9282 (mt) cc_final: 0.9076 (mt) REVERT: q 165 MET cc_start: 0.8946 (tmm) cc_final: 0.8080 (tmm) REVERT: r 135 MET cc_start: 0.8667 (tpp) cc_final: 0.8268 (ttm) REVERT: r 165 MET cc_start: 0.8927 (tmm) cc_final: 0.8050 (tmm) REVERT: r 179 MET cc_start: 0.7881 (ptp) cc_final: 0.7583 (ptp) REVERT: r 212 MET cc_start: 0.9499 (tmm) cc_final: 0.9277 (tmm) REVERT: s 128 MET cc_start: 0.8561 (mtm) cc_final: 0.8244 (mtp) REVERT: s 179 MET cc_start: 0.7752 (ptp) cc_final: 0.7351 (ptp) REVERT: s 212 MET cc_start: 0.9431 (tmm) cc_final: 0.9184 (tmm) REVERT: t 179 MET cc_start: 0.7737 (ptp) cc_final: 0.6923 (ptp) REVERT: t 192 MET cc_start: 0.6689 (ppp) cc_final: 0.5336 (ptm) REVERT: t 212 MET cc_start: 0.9300 (tmm) cc_final: 0.8821 (tmm) REVERT: t 216 MET cc_start: 0.9011 (tmm) cc_final: 0.8425 (tmm) REVERT: u 117 LEU cc_start: 0.8639 (OUTLIER) cc_final: 0.8132 (mp) REVERT: u 192 MET cc_start: 0.6256 (ppp) cc_final: 0.5850 (ptp) REVERT: u 216 MET cc_start: 0.8966 (tmm) cc_final: 0.8536 (tmm) REVERT: v 135 MET cc_start: 0.8644 (tpp) cc_final: 0.8364 (ttm) REVERT: v 216 MET cc_start: 0.9056 (tmm) cc_final: 0.8834 (tmm) REVERT: w 192 MET cc_start: 0.6735 (ppp) cc_final: 0.6069 (ptm) REVERT: x 94 ASP cc_start: 0.9203 (OUTLIER) cc_final: 0.8906 (t0) REVERT: x 192 MET cc_start: 0.7037 (ppp) cc_final: 0.5480 (ptt) REVERT: y 203 MET cc_start: 0.8784 (tpp) cc_final: 0.8509 (tmm) REVERT: AA 117 LEU cc_start: 0.8791 (tt) cc_final: 0.8490 (mt) REVERT: AA 216 MET cc_start: 0.8909 (tmm) cc_final: 0.8229 (tmm) REVERT: AC 4 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8841 (mm) REVERT: AC 29 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8214 (mm-30) REVERT: AC 140 THR cc_start: 0.9375 (OUTLIER) cc_final: 0.9080 (p) REVERT: AC 244 MET cc_start: 0.8813 (mpp) cc_final: 0.8606 (mpp) REVERT: AF 124 LEU cc_start: 0.9271 (mt) cc_final: 0.9037 (mp) REVERT: AF 128 MET cc_start: 0.8586 (ptm) cc_final: 0.8373 (ptm) REVERT: AF 176 GLU cc_start: 0.8903 (OUTLIER) cc_final: 0.8699 (mm-30) REVERT: AF 192 MET cc_start: 0.7513 (ppp) cc_final: 0.6840 (ptm) REVERT: AF 212 MET cc_start: 0.9314 (tmm) cc_final: 0.8893 (tmm) REVERT: AF 244 MET cc_start: 0.9046 (mpp) cc_final: 0.8796 (mpp) REVERT: AG 115 ILE cc_start: 0.9367 (tp) cc_final: 0.9165 (tp) REVERT: AG 192 MET cc_start: 0.7429 (ppp) cc_final: 0.7167 (ptp) REVERT: AH 29 GLU cc_start: 0.8533 (mm-30) cc_final: 0.8229 (mm-30) REVERT: AH 244 MET cc_start: 0.8896 (OUTLIER) cc_final: 0.8613 (mtp) REVERT: AI 29 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8302 (mm-30) REVERT: AI 108 THR cc_start: 0.9248 (p) cc_final: 0.8964 (p) REVERT: AJ 128 MET cc_start: 0.8332 (ptm) cc_final: 0.8089 (ptm) REVERT: AJ 214 GLN cc_start: 0.9376 (OUTLIER) cc_final: 0.9077 (tm-30) REVERT: AK 135 MET cc_start: 0.8563 (mtp) cc_final: 0.8243 (ttm) REVERT: AK 165 MET cc_start: 0.8943 (tmm) cc_final: 0.8561 (tmm) REVERT: AK 179 MET cc_start: 0.8358 (mtt) cc_final: 0.7985 (mtm) REVERT: AK 212 MET cc_start: 0.9031 (tmm) cc_final: 0.8737 (tmm) REVERT: AK 232 ASP cc_start: 0.7848 (p0) cc_final: 0.7585 (p0) REVERT: AL 12 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8832 (mp) REVERT: AL 128 MET cc_start: 0.8771 (ptm) cc_final: 0.8401 (ptm) REVERT: AL 179 MET cc_start: 0.8534 (mtm) cc_final: 0.8240 (mtm) REVERT: AM 114 GLU cc_start: 0.8677 (tm-30) cc_final: 0.8395 (tm-30) REVERT: AM 115 ILE cc_start: 0.9482 (tp) cc_final: 0.9194 (tp) REVERT: AM 165 MET cc_start: 0.9039 (tpp) cc_final: 0.8799 (tpt) REVERT: AN 30 ASP cc_start: 0.8460 (m-30) cc_final: 0.7994 (m-30) REVERT: AN 212 MET cc_start: 0.9098 (tmm) cc_final: 0.8767 (tmm) REVERT: AO 165 MET cc_start: 0.8910 (tmm) cc_final: 0.8153 (tmm) REVERT: AP 114 GLU cc_start: 0.8698 (tm-30) cc_final: 0.8459 (tm-30) REVERT: AP 165 MET cc_start: 0.8815 (tmm) cc_final: 0.8314 (tmm) REVERT: AP 179 MET cc_start: 0.8533 (mtm) cc_final: 0.8226 (mtm) REVERT: AP 212 MET cc_start: 0.9243 (tmm) cc_final: 0.8925 (tmm) REVERT: AQ 165 MET cc_start: 0.9301 (tmm) cc_final: 0.8360 (tmm) REVERT: AQ 212 MET cc_start: 0.9188 (tmm) cc_final: 0.8536 (tmm) REVERT: AR 165 MET cc_start: 0.9226 (tmm) cc_final: 0.8362 (tmm) REVERT: AR 179 MET cc_start: 0.8572 (mpp) cc_final: 0.8076 (mpp) REVERT: AR 212 MET cc_start: 0.9374 (tmm) cc_final: 0.9065 (tmm) outliers start: 453 outliers final: 253 residues processed: 2350 average time/residue: 1.1491 time to fit residues: 4975.6957 Evaluate side-chains 2009 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 283 poor density : 1726 time to evaluate : 13.450 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 165 MET Chi-restraints excluded: chain C residue 237 LEU Chi-restraints excluded: chain E residue 31 VAL Chi-restraints excluded: chain E residue 36 ASN Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 212 MET Chi-restraints excluded: chain F residue 108 THR Chi-restraints excluded: chain H residue 93 MET Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain J residue 9 THR Chi-restraints excluded: chain J residue 38 ASP Chi-restraints excluded: chain K residue 9 THR Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 14 ILE Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 108 THR Chi-restraints excluded: chain L residue 179 MET Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 108 THR Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 14 ILE Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 108 THR Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain P residue 179 MET Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 179 MET Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 87 ASN Chi-restraints excluded: chain R residue 97 VAL Chi-restraints excluded: chain R residue 218 THR Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 103 LEU Chi-restraints excluded: chain S residue 146 LEU Chi-restraints excluded: chain T residue 3 LEU Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain T residue 148 CYS Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 97 VAL Chi-restraints excluded: chain U residue 103 LEU Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 146 LEU Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain V residue 3 LEU Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 116 SER Chi-restraints excluded: chain V residue 148 CYS Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 97 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain X residue 3 LEU Chi-restraints excluded: chain X residue 24 ILE Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 93 MET Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 244 MET Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 31 VAL Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 97 VAL Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain Z residue 65 THR Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 146 LEU Chi-restraints excluded: chain Z residue 246 VAL Chi-restraints excluded: chain 0 residue 24 ILE Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 169 THR Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 65 THR Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 165 MET Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 2 residue 51 ILE Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 2 residue 103 LEU Chi-restraints excluded: chain 2 residue 146 LEU Chi-restraints excluded: chain 2 residue 165 MET Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 4 residue 31 VAL Chi-restraints excluded: chain 4 residue 97 VAL Chi-restraints excluded: chain 4 residue 234 LEU Chi-restraints excluded: chain 5 residue 65 THR Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 146 LEU Chi-restraints excluded: chain 6 residue 38 ASP Chi-restraints excluded: chain 6 residue 65 THR Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 6 residue 165 MET Chi-restraints excluded: chain 6 residue 216 MET Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 38 ASP Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 7 residue 246 VAL Chi-restraints excluded: chain 7 residue 248 MET Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 31 VAL Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 8 residue 103 LEU Chi-restraints excluded: chain 8 residue 138 VAL Chi-restraints excluded: chain 8 residue 165 MET Chi-restraints excluded: chain 9 residue 31 VAL Chi-restraints excluded: chain 9 residue 97 VAL Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain 9 residue 212 MET Chi-restraints excluded: chain a residue 219 ILE Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain e residue 70 SER Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 166 VAL Chi-restraints excluded: chain e residue 180 VAL Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 11 VAL Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 150 THR Chi-restraints excluded: chain f residue 166 VAL Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain i residue 9 THR Chi-restraints excluded: chain j residue 9 THR Chi-restraints excluded: chain k residue 9 THR Chi-restraints excluded: chain k residue 93 MET Chi-restraints excluded: chain k residue 108 THR Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain n residue 219 ILE Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 20 LEU Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain q residue 9 THR Chi-restraints excluded: chain q residue 97 VAL Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain t residue 7 VAL Chi-restraints excluded: chain t residue 9 THR Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 52 LEU Chi-restraints excluded: chain t residue 84 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain t residue 108 THR Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 117 LEU Chi-restraints excluded: chain u residue 138 VAL Chi-restraints excluded: chain u residue 139 THR Chi-restraints excluded: chain v residue 7 VAL Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain v residue 138 VAL Chi-restraints excluded: chain w residue 5 THR Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 52 LEU Chi-restraints excluded: chain x residue 5 THR Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 94 ASP Chi-restraints excluded: chain x residue 97 VAL Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 140 THR Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AA residue 7 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 52 LEU Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 11 VAL Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AC residue 4 LEU Chi-restraints excluded: chain AC residue 5 THR Chi-restraints excluded: chain AC residue 9 THR Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 46 LEU Chi-restraints excluded: chain AC residue 140 THR Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 11 VAL Chi-restraints excluded: chain AD residue 150 THR Chi-restraints excluded: chain AD residue 189 MET Chi-restraints excluded: chain AE residue 5 THR Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AE residue 11 VAL Chi-restraints excluded: chain AE residue 139 THR Chi-restraints excluded: chain AE residue 166 VAL Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AF residue 176 GLU Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 139 THR Chi-restraints excluded: chain AG residue 150 THR Chi-restraints excluded: chain AG residue 166 VAL Chi-restraints excluded: chain AG residue 189 MET Chi-restraints excluded: chain AG residue 237 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 11 VAL Chi-restraints excluded: chain AH residue 139 THR Chi-restraints excluded: chain AH residue 167 THR Chi-restraints excluded: chain AH residue 237 LEU Chi-restraints excluded: chain AH residue 244 MET Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 11 VAL Chi-restraints excluded: chain AI residue 107 ILE Chi-restraints excluded: chain AI residue 117 LEU Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AI residue 237 LEU Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 11 VAL Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AJ residue 166 VAL Chi-restraints excluded: chain AJ residue 214 GLN Chi-restraints excluded: chain AK residue 11 VAL Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 166 VAL Chi-restraints excluded: chain AL residue 3 LEU Chi-restraints excluded: chain AL residue 12 LEU Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 3 LEU Chi-restraints excluded: chain AM residue 11 VAL Chi-restraints excluded: chain AM residue 52 LEU Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AM residue 150 THR Chi-restraints excluded: chain AN residue 108 THR Chi-restraints excluded: chain AN residue 150 THR Chi-restraints excluded: chain AQ residue 9 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AQ residue 135 MET Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 108 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1797 optimal weight: 0.5980 chunk 1367 optimal weight: 7.9990 chunk 944 optimal weight: 0.9980 chunk 201 optimal weight: 7.9990 chunk 868 optimal weight: 10.0000 chunk 1221 optimal weight: 4.9990 chunk 1826 optimal weight: 0.0000 chunk 1933 optimal weight: 0.7980 chunk 954 optimal weight: 9.9990 chunk 1730 optimal weight: 4.9990 chunk 520 optimal weight: 10.0000 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN C 36 ASN ** C 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 110 HIS E 36 ASN E 110 HIS ** E 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 36 ASN F 110 HIS ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 36 ASN H 36 ASN H 110 HIS ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 36 ASN ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 36 ASN ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 208 GLN ** W 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 236 ASN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 162 HIS 0 133 ASN ** 0 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 241 GLN ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 177 ASN ** 7 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 110 HIS ** a 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 110 HIS c 247 GLN d 36 ASN d 110 HIS f 36 ASN ** g 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 36 ASN k 36 ASN l 36 ASN ** n 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 36 ASN ** o 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 36 ASN ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 ASN ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 241 GLN ** w 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 87 ASN ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 36 ASN ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 177 ASN AD 87 ASN ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 87 ASN ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 191 GLN AL 110 HIS AN 36 ASN AO 36 ASN ** AO 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 36 ASN AP 110 HIS AR 36 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8215 moved from start: 0.9086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 156960 Z= 0.171 Angle : 0.548 11.115 211360 Z= 0.281 Chirality : 0.035 0.171 24480 Planarity : 0.003 0.051 27280 Dihedral : 3.669 17.526 21680 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 12.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 1.90 % Allowed : 16.15 % Favored : 81.95 % 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: 2.07 (0.06), residues: 19920 helix: 1.91 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.92 (0.10), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.000 TRP 5 45 HIS 0.006 0.001 HISAB 110 PHE 0.029 0.002 PHE q 62 TYR 0.017 0.001 TYR W 132 ARG 0.007 0.000 ARG Z 163 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2278 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1959 time to evaluate : 13.842 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: A 124 LEU cc_start: 0.9054 (mt) cc_final: 0.8691 (mp) REVERT: A 165 MET cc_start: 0.8852 (tmm) cc_final: 0.8222 (tmm) REVERT: A 179 MET cc_start: 0.8506 (OUTLIER) cc_final: 0.7871 (mpp) REVERT: A 192 MET cc_start: 0.8128 (ppp) cc_final: 0.7443 (ptm) REVERT: A 212 MET cc_start: 0.9221 (tmm) cc_final: 0.8801 (tmm) REVERT: B 30 ASP cc_start: 0.8908 (t0) cc_final: 0.8650 (t0) REVERT: B 60 LEU cc_start: 0.9446 (mm) cc_final: 0.9218 (mm) REVERT: B 93 MET cc_start: 0.8513 (OUTLIER) cc_final: 0.8224 (mtt) REVERT: B 115 ILE cc_start: 0.9482 (tp) cc_final: 0.9271 (tp) REVERT: B 179 MET cc_start: 0.8223 (mpp) cc_final: 0.7765 (mpp) REVERT: B 244 MET cc_start: 0.8415 (mmm) cc_final: 0.8165 (tpt) REVERT: B 248 MET cc_start: 0.8899 (tpt) cc_final: 0.8622 (tpt) REVERT: C 244 MET cc_start: 0.9249 (tpp) cc_final: 0.8636 (mmt) REVERT: D 179 MET cc_start: 0.8489 (OUTLIER) cc_final: 0.7897 (mpp) REVERT: D 212 MET cc_start: 0.8787 (tmm) cc_final: 0.8226 (tmm) REVERT: E 165 MET cc_start: 0.8601 (tmm) cc_final: 0.8248 (tmm) REVERT: E 212 MET cc_start: 0.9179 (ppp) cc_final: 0.8620 (tmm) REVERT: F 165 MET cc_start: 0.8794 (tmm) cc_final: 0.8577 (tmm) REVERT: F 212 MET cc_start: 0.9148 (tmm) cc_final: 0.8842 (tmm) REVERT: G 165 MET cc_start: 0.9028 (tmm) cc_final: 0.8273 (tmm) REVERT: G 212 MET cc_start: 0.9090 (tmm) cc_final: 0.8748 (tmm) REVERT: H 165 MET cc_start: 0.9092 (tmm) cc_final: 0.8088 (tmm) REVERT: H 212 MET cc_start: 0.8910 (tmm) cc_final: 0.8349 (tmm) REVERT: I 179 MET cc_start: 0.8622 (OUTLIER) cc_final: 0.8170 (mpp) REVERT: J 93 MET cc_start: 0.8491 (OUTLIER) cc_final: 0.8069 (mtm) REVERT: J 179 MET cc_start: 0.8464 (OUTLIER) cc_final: 0.8147 (mpp) REVERT: J 212 MET cc_start: 0.9230 (tmm) cc_final: 0.8885 (tmm) REVERT: J 214 GLN cc_start: 0.9183 (OUTLIER) cc_final: 0.8900 (tm-30) REVERT: L 179 MET cc_start: 0.8558 (OUTLIER) cc_final: 0.8017 (mpp) REVERT: L 192 MET cc_start: 0.6953 (ppp) cc_final: 0.5920 (ptm) REVERT: M 179 MET cc_start: 0.8489 (OUTLIER) cc_final: 0.7902 (mpp) REVERT: N 179 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.8236 (mpp) REVERT: O 165 MET cc_start: 0.8738 (tpt) cc_final: 0.8451 (tmm) REVERT: O 179 MET cc_start: 0.7859 (ptp) cc_final: 0.7507 (ptp) REVERT: O 192 MET cc_start: 0.6994 (ppp) cc_final: 0.6594 (ppp) REVERT: P 179 MET cc_start: 0.8491 (OUTLIER) cc_final: 0.8045 (mpp) REVERT: P 192 MET cc_start: 0.5932 (ppp) cc_final: 0.4307 (ptp) REVERT: Q 179 MET cc_start: 0.8516 (mpp) cc_final: 0.8169 (mpp) REVERT: R 165 MET cc_start: 0.8687 (tpt) cc_final: 0.8432 (tmm) REVERT: R 179 MET cc_start: 0.8512 (mpp) cc_final: 0.8277 (mpp) REVERT: R 218 THR cc_start: 0.9599 (OUTLIER) cc_final: 0.9272 (p) REVERT: S 165 MET cc_start: 0.8907 (tmm) cc_final: 0.8402 (tmm) REVERT: S 179 MET cc_start: 0.8400 (mpp) cc_final: 0.8176 (mpp) REVERT: U 128 MET cc_start: 0.8643 (mmm) cc_final: 0.8268 (tpp) REVERT: U 192 MET cc_start: 0.5124 (ppp) cc_final: 0.4894 (ppp) REVERT: U 212 MET cc_start: 0.8881 (OUTLIER) cc_final: 0.8522 (tmm) REVERT: U 218 THR cc_start: 0.9419 (m) cc_final: 0.9081 (p) REVERT: U 219 ILE cc_start: 0.8436 (mt) cc_final: 0.7948 (mm) REVERT: V 40 GLU cc_start: 0.7246 (mm-30) cc_final: 0.7017 (mm-30) REVERT: V 128 MET cc_start: 0.8402 (mmm) cc_final: 0.8198 (tpp) REVERT: V 148 CYS cc_start: 0.8408 (OUTLIER) cc_final: 0.7684 (m) REVERT: W 128 MET cc_start: 0.8374 (mmm) cc_final: 0.8103 (tpt) REVERT: W 165 MET cc_start: 0.8880 (tmm) cc_final: 0.8470 (tmm) REVERT: W 179 MET cc_start: 0.8248 (mpp) cc_final: 0.7720 (ptp) REVERT: W 187 LYS cc_start: 0.8788 (pttm) cc_final: 0.7967 (mmtt) REVERT: W 192 MET cc_start: 0.3764 (ppp) cc_final: 0.2926 (ppp) REVERT: W 244 MET cc_start: 0.6565 (mmp) cc_final: 0.5952 (mmm) REVERT: X 30 ASP cc_start: 0.7868 (m-30) cc_final: 0.7452 (m-30) REVERT: X 212 MET cc_start: 0.8630 (ppp) cc_final: 0.8258 (tmm) REVERT: Y 115 ILE cc_start: 0.9488 (tp) cc_final: 0.9251 (tp) REVERT: Y 187 LYS cc_start: 0.8527 (pttp) cc_final: 0.7742 (mmtt) REVERT: Z 165 MET cc_start: 0.8919 (tmm) cc_final: 0.8411 (tmm) REVERT: Z 189 MET cc_start: 0.7260 (mtt) cc_final: 0.6953 (mtt) REVERT: Z 192 MET cc_start: 0.3918 (ppp) cc_final: 0.3538 (ppp) REVERT: Z 244 MET cc_start: 0.7410 (mmt) cc_final: 0.7147 (mmp) REVERT: 0 30 ASP cc_start: 0.8272 (m-30) cc_final: 0.7941 (m-30) REVERT: 0 179 MET cc_start: 0.8204 (mpp) cc_final: 0.7924 (mpp) REVERT: 0 192 MET cc_start: 0.4224 (ppp) cc_final: 0.3967 (ppp) REVERT: 0 212 MET cc_start: 0.8789 (ppp) cc_final: 0.8436 (tmm) REVERT: 1 60 LEU cc_start: 0.9423 (mm) cc_final: 0.9138 (mm) REVERT: 1 115 ILE cc_start: 0.9445 (tp) cc_final: 0.9142 (tp) REVERT: 1 135 MET cc_start: 0.8331 (tpp) cc_final: 0.8079 (mpp) REVERT: 1 212 MET cc_start: 0.8842 (ppp) cc_final: 0.8305 (tmm) REVERT: 2 64 PHE cc_start: 0.9148 (m-10) cc_final: 0.8927 (m-80) REVERT: 2 115 ILE cc_start: 0.9540 (tp) cc_final: 0.9331 (tp) REVERT: 2 165 MET cc_start: 0.8312 (OUTLIER) cc_final: 0.8060 (tmm) REVERT: 2 179 MET cc_start: 0.8214 (mpp) cc_final: 0.7772 (mpp) REVERT: 2 192 MET cc_start: 0.3460 (ppp) cc_final: 0.2476 (ptm) REVERT: 2 244 MET cc_start: 0.7399 (tpp) cc_final: 0.6891 (tpt) REVERT: 3 30 ASP cc_start: 0.8449 (m-30) cc_final: 0.8020 (m-30) REVERT: 3 165 MET cc_start: 0.8529 (OUTLIER) cc_final: 0.8057 (tmm) REVERT: 3 244 MET cc_start: 0.8420 (tpp) cc_final: 0.7877 (tpp) REVERT: 4 30 ASP cc_start: 0.8055 (m-30) cc_final: 0.7740 (m-30) REVERT: 4 115 ILE cc_start: 0.9439 (tp) cc_final: 0.9083 (tp) REVERT: 4 165 MET cc_start: 0.9057 (tmm) cc_final: 0.8515 (tmm) REVERT: 4 179 MET cc_start: 0.8232 (OUTLIER) cc_final: 0.7805 (mpp) REVERT: 4 189 MET cc_start: 0.7869 (mtt) cc_final: 0.7125 (mtt) REVERT: 4 212 MET cc_start: 0.8781 (ppp) cc_final: 0.8384 (tmm) REVERT: 4 244 MET cc_start: 0.8548 (mmt) cc_final: 0.8049 (mmp) REVERT: 5 212 MET cc_start: 0.8834 (ppp) cc_final: 0.8511 (tmm) REVERT: 5 244 MET cc_start: 0.8706 (tpt) cc_final: 0.7905 (mmt) REVERT: 5 248 MET cc_start: 0.8595 (tpt) cc_final: 0.8333 (tpt) REVERT: 6 24 ILE cc_start: 0.9321 (mm) cc_final: 0.9089 (mm) REVERT: 6 192 MET cc_start: 0.6282 (tmm) cc_final: 0.5691 (ttp) REVERT: 6 212 MET cc_start: 0.9102 (ppp) cc_final: 0.8718 (tmm) REVERT: 7 30 ASP cc_start: 0.8853 (m-30) cc_final: 0.8505 (m-30) REVERT: 7 124 LEU cc_start: 0.9292 (mm) cc_final: 0.8878 (mp) REVERT: 7 165 MET cc_start: 0.8546 (OUTLIER) cc_final: 0.8115 (tmm) REVERT: 7 179 MET cc_start: 0.8490 (mtm) cc_final: 0.8032 (mpp) REVERT: 7 189 MET cc_start: 0.7953 (mtt) cc_final: 0.7300 (mtt) REVERT: 7 212 MET cc_start: 0.9105 (ppp) cc_final: 0.8625 (tmm) REVERT: 7 244 MET cc_start: 0.8792 (tpp) cc_final: 0.8154 (mmt) REVERT: 8 124 LEU cc_start: 0.9224 (mm) cc_final: 0.8907 (mp) REVERT: 8 212 MET cc_start: 0.9096 (tmm) cc_final: 0.8831 (tmm) REVERT: 9 30 ASP cc_start: 0.8976 (m-30) cc_final: 0.8662 (m-30) REVERT: 9 165 MET cc_start: 0.8619 (OUTLIER) cc_final: 0.8119 (tmm) REVERT: 9 212 MET cc_start: 0.9261 (OUTLIER) cc_final: 0.8795 (tmm) REVERT: a 165 MET cc_start: 0.8608 (tmm) cc_final: 0.8080 (tmm) REVERT: b 66 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8778 (mp) REVERT: b 212 MET cc_start: 0.9231 (tmm) cc_final: 0.8762 (tmm) REVERT: b 244 MET cc_start: 0.8991 (mtm) cc_final: 0.8656 (mtm) REVERT: c 165 MET cc_start: 0.8876 (tmm) cc_final: 0.8321 (tmm) REVERT: c 179 MET cc_start: 0.8465 (OUTLIER) cc_final: 0.7888 (mpp) REVERT: c 212 MET cc_start: 0.8987 (tmm) cc_final: 0.8172 (tmm) REVERT: d 165 MET cc_start: 0.8903 (tmm) cc_final: 0.8228 (tmm) REVERT: d 212 MET cc_start: 0.9187 (tmm) cc_final: 0.8903 (tmm) REVERT: e 124 LEU cc_start: 0.9081 (mp) cc_final: 0.8841 (mp) REVERT: f 141 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.7502 (mp0) REVERT: f 165 MET cc_start: 0.9042 (tpp) cc_final: 0.8651 (tpp) REVERT: f 192 MET cc_start: 0.8012 (ppp) cc_final: 0.7359 (ptm) REVERT: g 93 MET cc_start: 0.8272 (mtt) cc_final: 0.8036 (mtt) REVERT: g 165 MET cc_start: 0.8878 (tmm) cc_final: 0.8315 (tmm) REVERT: g 179 MET cc_start: 0.8475 (OUTLIER) cc_final: 0.8228 (mpp) REVERT: g 212 MET cc_start: 0.9142 (tmm) cc_final: 0.8537 (tmm) REVERT: h 114 GLU cc_start: 0.8554 (tm-30) cc_final: 0.8331 (tm-30) REVERT: h 165 MET cc_start: 0.8639 (tmm) cc_final: 0.8169 (tmm) REVERT: i 165 MET cc_start: 0.8850 (tmm) cc_final: 0.8438 (tmm) REVERT: i 212 MET cc_start: 0.9083 (tmm) cc_final: 0.8380 (tmm) REVERT: j 165 MET cc_start: 0.8961 (tmm) cc_final: 0.8063 (tmm) REVERT: j 179 MET cc_start: 0.8584 (mtm) cc_final: 0.8343 (mpp) REVERT: j 212 MET cc_start: 0.9186 (tmm) cc_final: 0.8399 (tmm) REVERT: j 248 MET cc_start: 0.8800 (mmt) cc_final: 0.8597 (mmm) REVERT: k 212 MET cc_start: 0.9125 (tmm) cc_final: 0.8499 (tmm) REVERT: l 93 MET cc_start: 0.8699 (OUTLIER) cc_final: 0.8378 (mtm) REVERT: l 165 MET cc_start: 0.8829 (tmm) cc_final: 0.8269 (tmm) REVERT: l 179 MET cc_start: 0.8504 (OUTLIER) cc_final: 0.8070 (mpp) REVERT: l 212 MET cc_start: 0.9299 (tmm) cc_final: 0.8999 (tmm) REVERT: m 165 MET cc_start: 0.9006 (tmm) cc_final: 0.8532 (tmm) REVERT: m 212 MET cc_start: 0.9300 (tmm) cc_final: 0.8886 (tmm) REVERT: n 30 ASP cc_start: 0.8096 (m-30) cc_final: 0.7723 (m-30) REVERT: n 165 MET cc_start: 0.8982 (tmm) cc_final: 0.8606 (tmm) REVERT: n 179 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8067 (mpp) REVERT: n 212 MET cc_start: 0.9326 (tmm) cc_final: 0.8969 (tmm) REVERT: o 165 MET cc_start: 0.8946 (tmm) cc_final: 0.8324 (tmm) REVERT: o 179 MET cc_start: 0.8007 (ptp) cc_final: 0.7630 (ptp) REVERT: o 214 GLN cc_start: 0.9126 (OUTLIER) cc_final: 0.8671 (tm-30) REVERT: p 115 ILE cc_start: 0.9537 (tp) cc_final: 0.9208 (tp) REVERT: p 165 MET cc_start: 0.8846 (tmm) cc_final: 0.7993 (tmm) REVERT: p 212 MET cc_start: 0.9178 (tmm) cc_final: 0.8629 (tmm) REVERT: p 216 MET cc_start: 0.9184 (ppp) cc_final: 0.8546 (ppp) REVERT: q 115 ILE cc_start: 0.9480 (tp) cc_final: 0.9260 (tp) REVERT: q 124 LEU cc_start: 0.9166 (mp) cc_final: 0.8951 (mm) REVERT: q 165 MET cc_start: 0.8920 (tmm) cc_final: 0.8083 (tmm) REVERT: r 93 MET cc_start: 0.8456 (mtm) cc_final: 0.8243 (mtm) REVERT: r 165 MET cc_start: 0.8957 (tmm) cc_final: 0.8098 (tmm) REVERT: r 179 MET cc_start: 0.8143 (ptp) cc_final: 0.7882 (ptp) REVERT: r 203 MET cc_start: 0.9109 (mmm) cc_final: 0.8838 (mmt) REVERT: s 115 ILE cc_start: 0.9437 (tp) cc_final: 0.9153 (tp) REVERT: s 124 LEU cc_start: 0.8813 (mt) cc_final: 0.8581 (mp) REVERT: s 128 MET cc_start: 0.8538 (mtm) cc_final: 0.8287 (mtp) REVERT: s 179 MET cc_start: 0.7803 (ptp) cc_final: 0.7430 (ptp) REVERT: s 212 MET cc_start: 0.9359 (tmm) cc_final: 0.9133 (tmm) REVERT: t 165 MET cc_start: 0.8842 (tpt) cc_final: 0.8149 (tmm) REVERT: t 179 MET cc_start: 0.7861 (ptp) cc_final: 0.7580 (ptp) REVERT: t 192 MET cc_start: 0.6578 (ppp) cc_final: 0.5435 (ptm) REVERT: t 212 MET cc_start: 0.9195 (tmm) cc_final: 0.8779 (tmm) REVERT: t 216 MET cc_start: 0.9059 (tmm) cc_final: 0.8381 (tmm) REVERT: u 99 LEU cc_start: 0.8984 (tp) cc_final: 0.8679 (tp) REVERT: u 117 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8261 (mp) REVERT: u 179 MET cc_start: 0.7895 (ptp) cc_final: 0.7111 (ptp) REVERT: u 189 MET cc_start: 0.8601 (mpp) cc_final: 0.8137 (mpp) REVERT: u 192 MET cc_start: 0.5669 (ppp) cc_final: 0.5096 (ppp) REVERT: u 248 MET cc_start: 0.8262 (mmm) cc_final: 0.7926 (mmm) REVERT: w 192 MET cc_start: 0.7076 (OUTLIER) cc_final: 0.6170 (ptm) REVERT: w 216 MET cc_start: 0.9114 (tmm) cc_final: 0.8888 (tmm) REVERT: x 94 ASP cc_start: 0.9121 (OUTLIER) cc_final: 0.8821 (t0) REVERT: x 192 MET cc_start: 0.6844 (ppp) cc_final: 0.5722 (ptt) REVERT: y 189 MET cc_start: 0.8691 (mpp) cc_final: 0.8399 (mpp) REVERT: z 179 MET cc_start: 0.8052 (mtt) cc_final: 0.7747 (mtm) REVERT: AA 117 LEU cc_start: 0.8756 (tt) cc_final: 0.8402 (mt) REVERT: AB 165 MET cc_start: 0.8540 (tpp) cc_final: 0.8087 (tpt) REVERT: AB 179 MET cc_start: 0.8235 (mpp) cc_final: 0.8011 (mpp) REVERT: AC 165 MET cc_start: 0.8686 (tpp) cc_final: 0.8471 (tpp) REVERT: AC 244 MET cc_start: 0.8774 (OUTLIER) cc_final: 0.8509 (mpp) REVERT: AD 26 GLN cc_start: 0.7282 (tm-30) cc_final: 0.6872 (tm-30) REVERT: AF 87 ASN cc_start: 0.8236 (OUTLIER) cc_final: 0.7994 (t0) REVERT: AF 128 MET cc_start: 0.8658 (ptm) cc_final: 0.8198 (ptm) REVERT: AF 192 MET cc_start: 0.7441 (ppp) cc_final: 0.6811 (ptm) REVERT: AH 14 ILE cc_start: 0.9413 (OUTLIER) cc_final: 0.9132 (tp) REVERT: AH 29 GLU cc_start: 0.8503 (mm-30) cc_final: 0.8188 (mm-30) REVERT: AH 93 MET cc_start: 0.8457 (tpp) cc_final: 0.8236 (mtt) REVERT: AH 124 LEU cc_start: 0.9026 (mp) cc_final: 0.8801 (mp) REVERT: AH 128 MET cc_start: 0.8613 (ptm) cc_final: 0.8269 (ptm) REVERT: AH 165 MET cc_start: 0.8597 (tpp) cc_final: 0.8384 (tmm) REVERT: AH 214 GLN cc_start: 0.9346 (OUTLIER) cc_final: 0.9098 (tm-30) REVERT: AH 244 MET cc_start: 0.8873 (OUTLIER) cc_final: 0.8291 (mtp) REVERT: AJ 30 ASP cc_start: 0.8005 (m-30) cc_final: 0.7788 (m-30) REVERT: AJ 124 LEU cc_start: 0.8973 (mt) cc_final: 0.8769 (mp) REVERT: AJ 212 MET cc_start: 0.9165 (tmm) cc_final: 0.8573 (tmm) REVERT: AK 165 MET cc_start: 0.8931 (tmm) cc_final: 0.8482 (tmm) REVERT: AK 214 GLN cc_start: 0.9322 (OUTLIER) cc_final: 0.9038 (tm-30) REVERT: AK 232 ASP cc_start: 0.7487 (p0) cc_final: 0.7170 (p0) REVERT: AL 165 MET cc_start: 0.9037 (tmm) cc_final: 0.8335 (tmm) REVERT: AL 179 MET cc_start: 0.8540 (mtm) cc_final: 0.8194 (mtm) REVERT: AL 214 GLN cc_start: 0.9380 (OUTLIER) cc_final: 0.9041 (tm-30) REVERT: AN 30 ASP cc_start: 0.8251 (m-30) cc_final: 0.7860 (m-30) REVERT: AN 212 MET cc_start: 0.9087 (tmm) cc_final: 0.8527 (tmm) REVERT: AO 165 MET cc_start: 0.8932 (tmm) cc_final: 0.8273 (tmm) REVERT: AP 114 GLU cc_start: 0.8671 (tm-30) cc_final: 0.8448 (tm-30) REVERT: AP 165 MET cc_start: 0.8828 (tmm) cc_final: 0.8313 (tmm) REVERT: AP 179 MET cc_start: 0.8441 (mtm) cc_final: 0.8137 (mtm) REVERT: AP 212 MET cc_start: 0.9174 (tmm) cc_final: 0.8828 (tmm) REVERT: AP 244 MET cc_start: 0.9020 (mmt) cc_final: 0.8714 (mmm) REVERT: AQ 93 MET cc_start: 0.8426 (tpp) cc_final: 0.8187 (mtt) REVERT: AQ 165 MET cc_start: 0.9250 (tmm) cc_final: 0.8748 (tmm) REVERT: AQ 212 MET cc_start: 0.9127 (tmm) cc_final: 0.8365 (tmm) REVERT: AR 165 MET cc_start: 0.9202 (tmm) cc_final: 0.8406 (tmm) REVERT: AR 179 MET cc_start: 0.8532 (OUTLIER) cc_final: 0.7956 (mpp) REVERT: AR 212 MET cc_start: 0.9286 (tmm) cc_final: 0.8950 (tmm) outliers start: 319 outliers final: 170 residues processed: 2170 average time/residue: 1.1570 time to fit residues: 4615.0194 Evaluate side-chains 1904 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 1695 time to evaluate : 13.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 THR Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 179 MET Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 93 MET Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 173 ILE Chi-restraints excluded: chain D residue 179 MET Chi-restraints excluded: chain E residue 36 ASN Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain G residue 93 MET Chi-restraints excluded: chain I residue 52 LEU Chi-restraints excluded: chain I residue 179 MET Chi-restraints excluded: chain J residue 93 MET Chi-restraints excluded: chain J residue 179 MET Chi-restraints excluded: chain J residue 214 GLN Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 179 MET Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain M residue 179 MET Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 179 MET Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain P residue 179 MET Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 218 THR Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain T residue 3 LEU Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain U residue 3 LEU Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 146 LEU Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 116 SER Chi-restraints excluded: chain V residue 148 CYS Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 31 VAL Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain 0 residue 9 THR Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 135 MET Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 172 LEU Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 2 residue 165 MET Chi-restraints excluded: chain 2 residue 173 ILE Chi-restraints excluded: chain 3 residue 31 VAL Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 124 LEU Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 4 residue 179 MET Chi-restraints excluded: chain 4 residue 234 LEU Chi-restraints excluded: chain 5 residue 31 VAL Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 103 LEU Chi-restraints excluded: chain 6 residue 66 LEU Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 7 residue 246 VAL Chi-restraints excluded: chain 9 residue 97 VAL Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain 9 residue 212 MET Chi-restraints excluded: chain a residue 93 MET Chi-restraints excluded: chain a residue 97 VAL Chi-restraints excluded: chain b residue 66 LEU Chi-restraints excluded: chain c residue 37 THR Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain c residue 179 MET Chi-restraints excluded: chain d residue 37 THR Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain e residue 3 LEU Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 11 VAL Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 141 GLU Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 179 MET Chi-restraints excluded: chain i residue 9 THR Chi-restraints excluded: chain k residue 37 THR Chi-restraints excluded: chain k residue 52 LEU Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain l residue 179 MET Chi-restraints excluded: chain n residue 179 MET Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 214 GLN Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 20 LEU Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain q residue 9 THR Chi-restraints excluded: chain q residue 97 VAL Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 87 ASN Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 52 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 117 LEU Chi-restraints excluded: chain u residue 135 MET Chi-restraints excluded: chain u residue 139 THR Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 52 LEU Chi-restraints excluded: chain w residue 97 VAL Chi-restraints excluded: chain w residue 139 THR Chi-restraints excluded: chain w residue 192 MET Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 94 ASP Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 15 ILE Chi-restraints excluded: chain y residue 23 GLU Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 97 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 52 LEU Chi-restraints excluded: chain AA residue 97 VAL Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AC residue 9 THR Chi-restraints excluded: chain AC residue 46 LEU Chi-restraints excluded: chain AC residue 55 LEU Chi-restraints excluded: chain AC residue 244 MET Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 52 LEU Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 87 ASN Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 37 THR Chi-restraints excluded: chain AG residue 139 THR Chi-restraints excluded: chain AH residue 3 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 14 ILE Chi-restraints excluded: chain AH residue 37 THR Chi-restraints excluded: chain AH residue 214 GLN Chi-restraints excluded: chain AH residue 244 MET Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 37 THR Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AI residue 237 LEU Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 14 ILE Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AK residue 9 THR Chi-restraints excluded: chain AK residue 37 THR Chi-restraints excluded: chain AK residue 214 GLN Chi-restraints excluded: chain AK residue 237 LEU Chi-restraints excluded: chain AL residue 3 LEU Chi-restraints excluded: chain AL residue 9 THR Chi-restraints excluded: chain AL residue 214 GLN Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 3 LEU Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AN residue 237 LEU Chi-restraints excluded: chain AQ residue 37 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AQ residue 135 MET Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 179 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1610 optimal weight: 4.9990 chunk 1097 optimal weight: 30.0000 chunk 28 optimal weight: 2.9990 chunk 1439 optimal weight: 8.9990 chunk 797 optimal weight: 8.9990 chunk 1649 optimal weight: 10.0000 chunk 1336 optimal weight: 4.9990 chunk 2 optimal weight: 8.9990 chunk 987 optimal weight: 4.9990 chunk 1735 optimal weight: 10.0000 chunk 487 optimal weight: 7.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN ** F 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 158 GLN ** U 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 241 GLN 0 162 HIS ** 1 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 222 HIS ** 3 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 177 ASN 6 110 HIS 8 164 GLN ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 110 HIS 9 164 GLN ** c 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 164 GLN g 36 ASN ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 87 ASN ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 241 GLN ** w 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 241 GLN ** y 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 36 ASN z 133 ASN z 177 ASN ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 241 GLN ** AA 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 36 ASN ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 241 GLN ** AC 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 87 ASN AC 175 HIS AC 222 HIS ** AC 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 241 GLN AD 36 ASN ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 36 ASN AE 133 ASN ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 87 ASN ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.9963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 156960 Z= 0.317 Angle : 0.630 11.936 211360 Z= 0.329 Chirality : 0.038 0.189 24480 Planarity : 0.004 0.053 27280 Dihedral : 3.769 19.151 21680 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 14.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.70 % Favored : 95.30 % Rotamer: Outliers : 2.79 % Allowed : 16.89 % Favored : 80.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.91 (0.06), residues: 19920 helix: 1.78 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.88 (0.10), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP g 45 HIS 0.007 0.001 HIS Y 110 PHE 0.035 0.002 PHE h 62 TYR 0.021 0.001 TYR Y 132 ARG 0.010 0.000 ARG W 210 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2261 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 469 poor density : 1792 time to evaluate : 12.881 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: A 165 MET cc_start: 0.8884 (tmm) cc_final: 0.8161 (tmm) REVERT: A 179 MET cc_start: 0.8515 (mpp) cc_final: 0.7886 (mpp) REVERT: A 192 MET cc_start: 0.8206 (ppp) cc_final: 0.7419 (ptm) REVERT: A 212 MET cc_start: 0.9233 (tmm) cc_final: 0.8709 (tmm) REVERT: A 214 GLN cc_start: 0.9351 (OUTLIER) cc_final: 0.8921 (tm-30) REVERT: B 30 ASP cc_start: 0.8952 (t0) cc_final: 0.8751 (t0) REVERT: B 179 MET cc_start: 0.8214 (mpp) cc_final: 0.7772 (mpp) REVERT: B 217 ARG cc_start: 0.8844 (OUTLIER) cc_final: 0.7508 (tmt170) REVERT: B 248 MET cc_start: 0.8950 (tpt) cc_final: 0.8524 (tpt) REVERT: C 179 MET cc_start: 0.8313 (mpp) cc_final: 0.8112 (mpp) REVERT: C 189 MET cc_start: 0.8937 (mtt) cc_final: 0.8593 (mtt) REVERT: C 212 MET cc_start: 0.9157 (tmm) cc_final: 0.8728 (tmm) REVERT: C 244 MET cc_start: 0.9076 (tpp) cc_final: 0.8544 (mmt) REVERT: D 43 MET cc_start: 0.9551 (mmm) cc_final: 0.9210 (mmm) REVERT: D 179 MET cc_start: 0.8514 (OUTLIER) cc_final: 0.8044 (mpp) REVERT: D 212 MET cc_start: 0.9018 (tmm) cc_final: 0.8365 (tmm) REVERT: E 179 MET cc_start: 0.8427 (mtm) cc_final: 0.7969 (mpp) REVERT: E 212 MET cc_start: 0.9180 (OUTLIER) cc_final: 0.8554 (tmm) REVERT: F 165 MET cc_start: 0.8954 (tmm) cc_final: 0.8629 (tmm) REVERT: F 212 MET cc_start: 0.9110 (tmm) cc_final: 0.8720 (tmm) REVERT: F 214 GLN cc_start: 0.9340 (OUTLIER) cc_final: 0.8940 (tm-30) REVERT: G 165 MET cc_start: 0.9035 (tmm) cc_final: 0.8214 (tmm) REVERT: G 212 MET cc_start: 0.9176 (tmm) cc_final: 0.8670 (tmm) REVERT: G 214 GLN cc_start: 0.9326 (OUTLIER) cc_final: 0.8880 (tm-30) REVERT: H 165 MET cc_start: 0.9123 (tmm) cc_final: 0.8008 (tmm) REVERT: H 179 MET cc_start: 0.8555 (mtm) cc_final: 0.8340 (mtm) REVERT: H 212 MET cc_start: 0.9096 (tmm) cc_final: 0.8354 (tmm) REVERT: I 179 MET cc_start: 0.8322 (OUTLIER) cc_final: 0.8015 (mpp) REVERT: J 43 MET cc_start: 0.9584 (mmm) cc_final: 0.9339 (mmt) REVERT: J 179 MET cc_start: 0.8468 (OUTLIER) cc_final: 0.8152 (mpp) REVERT: J 212 MET cc_start: 0.9254 (tmm) cc_final: 0.8856 (tmm) REVERT: J 214 GLN cc_start: 0.9239 (OUTLIER) cc_final: 0.8915 (tm-30) REVERT: K 52 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8863 (mm) REVERT: K 165 MET cc_start: 0.8898 (tmm) cc_final: 0.8447 (tmm) REVERT: L 128 MET cc_start: 0.8211 (ptm) cc_final: 0.7746 (ptp) REVERT: L 214 GLN cc_start: 0.9416 (OUTLIER) cc_final: 0.9088 (tm-30) REVERT: M 214 GLN cc_start: 0.9303 (OUTLIER) cc_final: 0.8959 (tm-30) REVERT: O 179 MET cc_start: 0.7829 (ptp) cc_final: 0.7106 (ptp) REVERT: O 203 MET cc_start: 0.9017 (mmm) cc_final: 0.8790 (mmm) REVERT: O 216 MET cc_start: 0.9060 (tmm) cc_final: 0.8670 (tmm) REVERT: P 192 MET cc_start: 0.6993 (ppp) cc_final: 0.6001 (ptp) REVERT: R 179 MET cc_start: 0.8583 (mpp) cc_final: 0.8219 (mpp) REVERT: R 203 MET cc_start: 0.9105 (mmm) cc_final: 0.8875 (mmm) REVERT: S 165 MET cc_start: 0.8947 (tmm) cc_final: 0.8508 (tmm) REVERT: S 179 MET cc_start: 0.8285 (mpp) cc_final: 0.8058 (mpp) REVERT: T 128 MET cc_start: 0.8709 (mmm) cc_final: 0.8160 (tpp) REVERT: T 187 LYS cc_start: 0.9051 (pptt) cc_final: 0.8706 (pptt) REVERT: T 212 MET cc_start: 0.9135 (ppp) cc_final: 0.8781 (tmm) REVERT: U 189 MET cc_start: 0.8245 (OUTLIER) cc_final: 0.7326 (mpt) REVERT: U 192 MET cc_start: 0.6521 (ppp) cc_final: 0.5439 (ptp) REVERT: U 212 MET cc_start: 0.9235 (OUTLIER) cc_final: 0.8732 (tmm) REVERT: U 219 ILE cc_start: 0.8626 (mt) cc_final: 0.8266 (mm) REVERT: V 244 MET cc_start: 0.7906 (mmt) cc_final: 0.7501 (mmp) REVERT: W 165 MET cc_start: 0.9050 (tmm) cc_final: 0.8528 (tmm) REVERT: W 179 MET cc_start: 0.8437 (mpp) cc_final: 0.8223 (mpp) REVERT: W 187 LYS cc_start: 0.9008 (pttm) cc_final: 0.8246 (mmtt) REVERT: W 189 MET cc_start: 0.7879 (mmp) cc_final: 0.7538 (mmt) REVERT: W 192 MET cc_start: 0.4530 (ppp) cc_final: 0.3572 (ppp) REVERT: W 244 MET cc_start: 0.7572 (mmp) cc_final: 0.7098 (mmm) REVERT: X 30 ASP cc_start: 0.8269 (m-30) cc_final: 0.7948 (m-30) REVERT: X 124 LEU cc_start: 0.9156 (mt) cc_final: 0.8929 (mp) REVERT: X 128 MET cc_start: 0.8781 (mmm) cc_final: 0.8444 (tpp) REVERT: Y 115 ILE cc_start: 0.9587 (tp) cc_final: 0.9373 (tp) REVERT: Y 179 MET cc_start: 0.8402 (mmt) cc_final: 0.8052 (mpp) REVERT: Y 212 MET cc_start: 0.8816 (ppp) cc_final: 0.8452 (tmm) REVERT: Z 165 MET cc_start: 0.9114 (tmm) cc_final: 0.8567 (tmm) REVERT: Z 189 MET cc_start: 0.7790 (mtt) cc_final: 0.7345 (mtt) REVERT: Z 192 MET cc_start: 0.5613 (ppp) cc_final: 0.5378 (ppp) REVERT: Z 212 MET cc_start: 0.9110 (ppp) cc_final: 0.8689 (tmm) REVERT: Z 244 MET cc_start: 0.7992 (mmt) cc_final: 0.7692 (mmp) REVERT: 0 30 ASP cc_start: 0.8642 (m-30) cc_final: 0.8343 (m-30) REVERT: 0 192 MET cc_start: 0.5610 (ppp) cc_final: 0.5238 (ppp) REVERT: 0 212 MET cc_start: 0.9146 (ppp) cc_final: 0.8850 (tmm) REVERT: 0 244 MET cc_start: 0.8017 (tpp) cc_final: 0.7734 (tpp) REVERT: 1 60 LEU cc_start: 0.9485 (mm) cc_final: 0.9178 (mm) REVERT: 1 115 ILE cc_start: 0.9563 (tp) cc_final: 0.9290 (tp) REVERT: 1 128 MET cc_start: 0.8958 (mmm) cc_final: 0.8227 (tpp) REVERT: 1 212 MET cc_start: 0.9169 (ppp) cc_final: 0.8893 (tmm) REVERT: 2 30 ASP cc_start: 0.8367 (m-30) cc_final: 0.8004 (m-30) REVERT: 2 165 MET cc_start: 0.8738 (OUTLIER) cc_final: 0.8418 (tmm) REVERT: 2 179 MET cc_start: 0.8288 (mpp) cc_final: 0.8085 (mpp) REVERT: 2 192 MET cc_start: 0.5351 (ppp) cc_final: 0.5060 (ppp) REVERT: 2 244 MET cc_start: 0.7868 (tpp) cc_final: 0.7591 (tpt) REVERT: 3 165 MET cc_start: 0.8937 (OUTLIER) cc_final: 0.8358 (tmm) REVERT: 3 212 MET cc_start: 0.9230 (ppp) cc_final: 0.8700 (tmm) REVERT: 4 30 ASP cc_start: 0.8040 (m-30) cc_final: 0.7682 (m-30) REVERT: 4 115 ILE cc_start: 0.9511 (tp) cc_final: 0.9215 (tp) REVERT: 4 165 MET cc_start: 0.9146 (tmm) cc_final: 0.8446 (tmm) REVERT: 4 179 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7872 (mpp) REVERT: 4 189 MET cc_start: 0.8080 (mtt) cc_final: 0.7422 (mtt) REVERT: 4 212 MET cc_start: 0.9222 (ppp) cc_final: 0.8767 (tmm) REVERT: 4 219 ILE cc_start: 0.9182 (pt) cc_final: 0.8967 (mt) REVERT: 4 244 MET cc_start: 0.8847 (mmt) cc_final: 0.8313 (mmt) REVERT: 5 212 MET cc_start: 0.9040 (ppp) cc_final: 0.8833 (tmm) REVERT: 5 217 ARG cc_start: 0.8487 (OUTLIER) cc_final: 0.7715 (mtt90) REVERT: 5 244 MET cc_start: 0.8743 (tpt) cc_final: 0.8460 (mmt) REVERT: 6 93 MET cc_start: 0.8373 (tpp) cc_final: 0.8143 (mtt) REVERT: 6 212 MET cc_start: 0.9227 (ppp) cc_final: 0.8659 (tmm) REVERT: 6 217 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.8148 (mtt90) REVERT: 7 30 ASP cc_start: 0.8851 (m-30) cc_final: 0.8566 (m-30) REVERT: 7 165 MET cc_start: 0.8826 (OUTLIER) cc_final: 0.8212 (tmm) REVERT: 7 179 MET cc_start: 0.8275 (mtm) cc_final: 0.7943 (mpp) REVERT: 7 212 MET cc_start: 0.9145 (ppp) cc_final: 0.8762 (tmm) REVERT: 8 189 MET cc_start: 0.8759 (mtt) cc_final: 0.8398 (mtt) REVERT: 8 212 MET cc_start: 0.9222 (tmm) cc_final: 0.8769 (tmm) REVERT: 8 216 MET cc_start: 0.9162 (ppp) cc_final: 0.8642 (ppp) REVERT: 9 43 MET cc_start: 0.9519 (mmm) cc_final: 0.9146 (mmm) REVERT: 9 135 MET cc_start: 0.8390 (ttm) cc_final: 0.8188 (ttm) REVERT: 9 165 MET cc_start: 0.8862 (OUTLIER) cc_final: 0.8230 (tmm) REVERT: 9 212 MET cc_start: 0.9322 (OUTLIER) cc_final: 0.8890 (tmm) REVERT: 9 217 ARG cc_start: 0.8550 (OUTLIER) cc_final: 0.7958 (mtt90) REVERT: a 165 MET cc_start: 0.8571 (tmm) cc_final: 0.8105 (tmm) REVERT: a 179 MET cc_start: 0.8490 (mtt) cc_final: 0.8007 (mtm) REVERT: b 179 MET cc_start: 0.8483 (mtm) cc_final: 0.8014 (mpp) REVERT: b 212 MET cc_start: 0.9218 (tmm) cc_final: 0.8682 (tmm) REVERT: c 165 MET cc_start: 0.9024 (tmm) cc_final: 0.8471 (tmm) REVERT: c 179 MET cc_start: 0.8431 (OUTLIER) cc_final: 0.7856 (mpp) REVERT: c 212 MET cc_start: 0.9069 (tmm) cc_final: 0.8241 (tmm) REVERT: d 165 MET cc_start: 0.9003 (tmm) cc_final: 0.8300 (tmm) REVERT: d 179 MET cc_start: 0.8616 (mtm) cc_final: 0.8255 (mpp) REVERT: e 214 GLN cc_start: 0.9337 (OUTLIER) cc_final: 0.9021 (tm-30) REVERT: f 93 MET cc_start: 0.8232 (tpp) cc_final: 0.8020 (mtt) REVERT: f 135 MET cc_start: 0.8658 (ttm) cc_final: 0.8450 (ttm) REVERT: f 141 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7463 (mm-30) REVERT: f 165 MET cc_start: 0.8981 (tpp) cc_final: 0.8663 (tpp) REVERT: f 214 GLN cc_start: 0.9295 (OUTLIER) cc_final: 0.8903 (tm-30) REVERT: f 244 MET cc_start: 0.9128 (mpp) cc_final: 0.8438 (mmm) REVERT: g 93 MET cc_start: 0.8346 (mtt) cc_final: 0.8037 (mtt) REVERT: g 165 MET cc_start: 0.8946 (tmm) cc_final: 0.8281 (tmm) REVERT: g 179 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8235 (mpp) REVERT: g 212 MET cc_start: 0.9181 (tmm) cc_final: 0.8506 (tmm) REVERT: h 114 GLU cc_start: 0.8670 (tm-30) cc_final: 0.8414 (tm-30) REVERT: h 165 MET cc_start: 0.8846 (tmm) cc_final: 0.8333 (tmm) REVERT: h 214 GLN cc_start: 0.9290 (OUTLIER) cc_final: 0.8888 (tm-30) REVERT: i 165 MET cc_start: 0.8906 (tmm) cc_final: 0.8388 (tmm) REVERT: i 212 MET cc_start: 0.9132 (tmm) cc_final: 0.8388 (tmm) REVERT: j 165 MET cc_start: 0.9061 (tmm) cc_final: 0.8030 (tmm) REVERT: j 212 MET cc_start: 0.9165 (tmm) cc_final: 0.8315 (tmm) REVERT: j 214 GLN cc_start: 0.9254 (OUTLIER) cc_final: 0.8927 (tm-30) REVERT: j 240 TYR cc_start: 0.8641 (m-80) cc_final: 0.8396 (t80) REVERT: j 244 MET cc_start: 0.8977 (mtm) cc_final: 0.8696 (mtm) REVERT: k 93 MET cc_start: 0.8544 (mtm) cc_final: 0.8310 (mtm) REVERT: k 212 MET cc_start: 0.9180 (tmm) cc_final: 0.8491 (tmm) REVERT: k 214 GLN cc_start: 0.9290 (OUTLIER) cc_final: 0.8894 (tm-30) REVERT: k 244 MET cc_start: 0.8979 (mtm) cc_final: 0.8499 (mtm) REVERT: l 165 MET cc_start: 0.8937 (tmm) cc_final: 0.8303 (tmm) REVERT: l 179 MET cc_start: 0.8490 (OUTLIER) cc_final: 0.8055 (mpp) REVERT: l 212 MET cc_start: 0.9351 (tmm) cc_final: 0.8977 (tmm) REVERT: l 214 GLN cc_start: 0.9289 (OUTLIER) cc_final: 0.8829 (tm-30) REVERT: m 30 ASP cc_start: 0.8349 (m-30) cc_final: 0.7928 (m-30) REVERT: m 165 MET cc_start: 0.9102 (tmm) cc_final: 0.8821 (tmm) REVERT: m 212 MET cc_start: 0.9281 (tmm) cc_final: 0.8852 (tmm) REVERT: n 165 MET cc_start: 0.9101 (tmm) cc_final: 0.8553 (tmm) REVERT: n 179 MET cc_start: 0.8489 (OUTLIER) cc_final: 0.8033 (mpp) REVERT: n 212 MET cc_start: 0.9349 (tmm) cc_final: 0.9027 (tmm) REVERT: n 214 GLN cc_start: 0.9269 (OUTLIER) cc_final: 0.8880 (tm-30) REVERT: o 165 MET cc_start: 0.9058 (tmm) cc_final: 0.8567 (tmm) REVERT: o 214 GLN cc_start: 0.9224 (OUTLIER) cc_final: 0.8801 (tm-30) REVERT: p 165 MET cc_start: 0.8986 (tmm) cc_final: 0.8002 (tmm) REVERT: p 212 MET cc_start: 0.9158 (tmm) cc_final: 0.8455 (tmm) REVERT: p 216 MET cc_start: 0.9073 (ppp) cc_final: 0.8631 (ppp) REVERT: p 240 TYR cc_start: 0.8433 (m-80) cc_final: 0.7993 (t80) REVERT: q 165 MET cc_start: 0.9049 (tmm) cc_final: 0.8158 (tmm) REVERT: r 165 MET cc_start: 0.9060 (tmm) cc_final: 0.8149 (tmm) REVERT: r 179 MET cc_start: 0.7791 (ptp) cc_final: 0.7458 (ptp) REVERT: s 179 MET cc_start: 0.7937 (ptp) cc_final: 0.7498 (ptp) REVERT: s 212 MET cc_start: 0.9443 (tmm) cc_final: 0.8995 (tmm) REVERT: t 165 MET cc_start: 0.8836 (tpt) cc_final: 0.8367 (tmm) REVERT: t 192 MET cc_start: 0.7264 (ppp) cc_final: 0.6678 (ptm) REVERT: t 212 MET cc_start: 0.9312 (tmm) cc_final: 0.8900 (tmm) REVERT: t 216 MET cc_start: 0.9100 (tmm) cc_final: 0.8600 (ttt) REVERT: t 232 ASP cc_start: 0.8591 (p0) cc_final: 0.8365 (p0) REVERT: u 117 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8347 (mp) REVERT: u 203 MET cc_start: 0.8907 (tpp) cc_final: 0.8686 (tmm) REVERT: u 216 MET cc_start: 0.9197 (tmm) cc_final: 0.8942 (tmm) REVERT: u 248 MET cc_start: 0.8645 (mmm) cc_final: 0.8415 (mmt) REVERT: v 165 MET cc_start: 0.8869 (tmm) cc_final: 0.8417 (tmm) REVERT: v 192 MET cc_start: 0.6406 (ppp) cc_final: 0.6134 (ppp) REVERT: w 192 MET cc_start: 0.7291 (OUTLIER) cc_final: 0.6650 (ptp) REVERT: w 216 MET cc_start: 0.9093 (tmm) cc_final: 0.8890 (tmm) REVERT: x 94 ASP cc_start: 0.9130 (OUTLIER) cc_final: 0.8901 (t0) REVERT: x 192 MET cc_start: 0.7905 (ppp) cc_final: 0.7077 (ptt) REVERT: x 219 ILE cc_start: 0.9029 (OUTLIER) cc_final: 0.8664 (mt) REVERT: AA 179 MET cc_start: 0.8250 (mtm) cc_final: 0.8032 (mtm) REVERT: AB 165 MET cc_start: 0.8671 (tpp) cc_final: 0.8444 (tpp) REVERT: AC 165 MET cc_start: 0.8652 (tpp) cc_final: 0.8316 (tpp) REVERT: AC 214 GLN cc_start: 0.9339 (OUTLIER) cc_final: 0.9078 (tm-30) REVERT: AC 216 MET cc_start: 0.8900 (tpp) cc_final: 0.8401 (ttm) REVERT: AD 176 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8411 (mm-30) REVERT: AD 214 GLN cc_start: 0.9363 (OUTLIER) cc_final: 0.9070 (tm-30) REVERT: AD 232 ASP cc_start: 0.7457 (p0) cc_final: 0.7179 (p0) REVERT: AE 214 GLN cc_start: 0.9345 (OUTLIER) cc_final: 0.9124 (tm-30) REVERT: AF 192 MET cc_start: 0.7915 (ppp) cc_final: 0.7335 (ptm) REVERT: AF 214 GLN cc_start: 0.9335 (OUTLIER) cc_final: 0.9077 (tm-30) REVERT: AF 232 ASP cc_start: 0.7276 (p0) cc_final: 0.7054 (p0) REVERT: AG 87 ASN cc_start: 0.8445 (OUTLIER) cc_final: 0.8220 (t0) REVERT: AG 216 MET cc_start: 0.8786 (tpp) cc_final: 0.8512 (ttm) REVERT: AH 124 LEU cc_start: 0.9176 (mp) cc_final: 0.8835 (mp) REVERT: AH 128 MET cc_start: 0.8729 (ptm) cc_final: 0.8300 (ptm) REVERT: AH 214 GLN cc_start: 0.9363 (OUTLIER) cc_final: 0.9051 (tm-30) REVERT: AH 244 MET cc_start: 0.8993 (OUTLIER) cc_final: 0.8737 (mtp) REVERT: AI 192 MET cc_start: 0.7701 (ppp) cc_final: 0.7396 (ppp) REVERT: AJ 30 ASP cc_start: 0.8199 (m-30) cc_final: 0.7979 (m-30) REVERT: AJ 93 MET cc_start: 0.8376 (tpp) cc_final: 0.8174 (mtt) REVERT: AJ 141 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7690 (mm-30) REVERT: AJ 212 MET cc_start: 0.9122 (tmm) cc_final: 0.8570 (tmm) REVERT: AK 165 MET cc_start: 0.9091 (tmm) cc_final: 0.8478 (tmm) REVERT: AK 179 MET cc_start: 0.8477 (mtm) cc_final: 0.8190 (mpp) REVERT: AK 214 GLN cc_start: 0.9336 (OUTLIER) cc_final: 0.9010 (tm-30) REVERT: AK 232 ASP cc_start: 0.8132 (p0) cc_final: 0.7861 (p0) REVERT: AL 214 GLN cc_start: 0.9345 (OUTLIER) cc_final: 0.8970 (tm-30) REVERT: AM 141 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7647 (mm-30) REVERT: AM 214 GLN cc_start: 0.9242 (OUTLIER) cc_final: 0.8899 (tm-30) REVERT: AN 30 ASP cc_start: 0.8378 (m-30) cc_final: 0.7936 (m-30) REVERT: AN 212 MET cc_start: 0.9050 (tmm) cc_final: 0.8542 (tmm) REVERT: AN 214 GLN cc_start: 0.9269 (OUTLIER) cc_final: 0.8940 (tm-30) REVERT: AO 165 MET cc_start: 0.9018 (tmm) cc_final: 0.8192 (tmm) REVERT: AO 214 GLN cc_start: 0.9330 (OUTLIER) cc_final: 0.8940 (tm-30) REVERT: AO 244 MET cc_start: 0.8753 (mtm) cc_final: 0.8527 (mtm) REVERT: AP 165 MET cc_start: 0.9002 (tmm) cc_final: 0.8475 (tmm) REVERT: AP 212 MET cc_start: 0.9136 (tmm) cc_final: 0.8754 (tmm) REVERT: AP 214 GLN cc_start: 0.9341 (OUTLIER) cc_final: 0.8990 (tm-30) REVERT: AP 244 MET cc_start: 0.9023 (mmt) cc_final: 0.8762 (mmp) REVERT: AQ 93 MET cc_start: 0.8463 (tpp) cc_final: 0.8241 (mtt) REVERT: AQ 165 MET cc_start: 0.9256 (tmm) cc_final: 0.8686 (tmm) REVERT: AQ 212 MET cc_start: 0.9174 (tmm) cc_final: 0.8375 (tmm) REVERT: AQ 214 GLN cc_start: 0.9336 (OUTLIER) cc_final: 0.9025 (tm-30) REVERT: AR 165 MET cc_start: 0.9247 (tmm) cc_final: 0.8371 (tmm) REVERT: AR 212 MET cc_start: 0.9274 (tmm) cc_final: 0.8856 (tmm) REVERT: AR 214 GLN cc_start: 0.9317 (OUTLIER) cc_final: 0.8987 (pp30) outliers start: 469 outliers final: 262 residues processed: 2145 average time/residue: 1.1665 time to fit residues: 4599.5832 Evaluate side-chains 1998 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1679 time to evaluate : 13.506 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 214 GLN Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 93 MET Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 173 ILE Chi-restraints excluded: chain B residue 217 ARG Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 237 LEU Chi-restraints excluded: chain D residue 108 THR Chi-restraints excluded: chain D residue 179 MET Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 108 THR Chi-restraints excluded: chain E residue 212 MET Chi-restraints excluded: chain F residue 108 THR Chi-restraints excluded: chain F residue 214 GLN Chi-restraints excluded: chain G residue 9 THR Chi-restraints excluded: chain G residue 108 THR Chi-restraints excluded: chain G residue 214 GLN Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain I residue 9 THR Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 179 MET Chi-restraints excluded: chain J residue 9 THR Chi-restraints excluded: chain J residue 179 MET Chi-restraints excluded: chain J residue 214 GLN Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 108 THR Chi-restraints excluded: chain L residue 214 GLN Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 214 GLN Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 108 THR Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 108 THR Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain P residue 179 MET Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 97 VAL Chi-restraints excluded: chain R residue 218 THR Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 135 MET Chi-restraints excluded: chain T residue 3 LEU Chi-restraints excluded: chain T residue 9 THR Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain U residue 9 THR Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 97 VAL Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 146 LEU Chi-restraints excluded: chain U residue 189 MET Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 116 SER Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 20 LEU Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 216 MET Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 20 LEU Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 3 LEU Chi-restraints excluded: chain Y residue 20 LEU Chi-restraints excluded: chain Y residue 31 VAL Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 97 VAL Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain Z residue 65 THR Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 135 MET Chi-restraints excluded: chain Z residue 146 LEU Chi-restraints excluded: chain 0 residue 9 THR Chi-restraints excluded: chain 0 residue 20 LEU Chi-restraints excluded: chain 0 residue 24 ILE Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 103 LEU Chi-restraints excluded: chain 0 residue 135 MET Chi-restraints excluded: chain 0 residue 146 LEU Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 2 residue 51 ILE Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 2 residue 103 LEU Chi-restraints excluded: chain 2 residue 108 THR Chi-restraints excluded: chain 2 residue 165 MET Chi-restraints excluded: chain 2 residue 234 LEU Chi-restraints excluded: chain 3 residue 31 VAL Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 108 THR Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 4 residue 31 VAL Chi-restraints excluded: chain 4 residue 97 VAL Chi-restraints excluded: chain 4 residue 146 LEU Chi-restraints excluded: chain 4 residue 179 MET Chi-restraints excluded: chain 4 residue 234 LEU Chi-restraints excluded: chain 5 residue 31 VAL Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 103 LEU Chi-restraints excluded: chain 5 residue 146 LEU Chi-restraints excluded: chain 5 residue 217 ARG Chi-restraints excluded: chain 6 residue 38 ASP Chi-restraints excluded: chain 6 residue 65 THR Chi-restraints excluded: chain 6 residue 67 THR Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 6 residue 217 ARG Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 38 ASP Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 31 VAL Chi-restraints excluded: chain 8 residue 103 LEU Chi-restraints excluded: chain 8 residue 248 MET Chi-restraints excluded: chain 9 residue 66 LEU Chi-restraints excluded: chain 9 residue 97 VAL Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain 9 residue 212 MET Chi-restraints excluded: chain 9 residue 217 ARG Chi-restraints excluded: chain a residue 216 MET Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain c residue 108 THR Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain c residue 179 MET Chi-restraints excluded: chain d residue 37 THR Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain e residue 107 ILE Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 164 GLN Chi-restraints excluded: chain e residue 166 VAL Chi-restraints excluded: chain e residue 191 GLN Chi-restraints excluded: chain e residue 214 GLN Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 11 VAL Chi-restraints excluded: chain f residue 108 THR Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 141 GLU Chi-restraints excluded: chain f residue 214 GLN Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 173 ILE Chi-restraints excluded: chain g residue 179 MET Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 214 GLN Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain i residue 9 THR Chi-restraints excluded: chain j residue 9 THR Chi-restraints excluded: chain j residue 108 THR Chi-restraints excluded: chain j residue 214 GLN Chi-restraints excluded: chain k residue 37 THR Chi-restraints excluded: chain k residue 52 LEU Chi-restraints excluded: chain k residue 108 THR Chi-restraints excluded: chain k residue 214 GLN Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain l residue 179 MET Chi-restraints excluded: chain l residue 214 GLN Chi-restraints excluded: chain m residue 108 THR Chi-restraints excluded: chain n residue 179 MET Chi-restraints excluded: chain n residue 214 GLN Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 214 GLN Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 20 LEU Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain q residue 9 THR Chi-restraints excluded: chain q residue 97 VAL Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain t residue 9 THR Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 117 LEU Chi-restraints excluded: chain u residue 139 THR Chi-restraints excluded: chain v residue 7 VAL Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 14 ILE Chi-restraints excluded: chain w residue 52 LEU Chi-restraints excluded: chain w residue 97 VAL Chi-restraints excluded: chain w residue 139 THR Chi-restraints excluded: chain w residue 192 MET Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 9 THR Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 94 ASP Chi-restraints excluded: chain x residue 108 THR Chi-restraints excluded: chain x residue 139 THR Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 15 ILE Chi-restraints excluded: chain y residue 23 GLU Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 139 THR Chi-restraints excluded: chain y residue 179 MET Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 97 VAL Chi-restraints excluded: chain AA residue 7 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 97 VAL Chi-restraints excluded: chain AA residue 139 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 97 VAL Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AC residue 7 VAL Chi-restraints excluded: chain AC residue 9 THR Chi-restraints excluded: chain AC residue 42 LEU Chi-restraints excluded: chain AC residue 214 GLN Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 11 VAL Chi-restraints excluded: chain AD residue 42 LEU Chi-restraints excluded: chain AD residue 150 THR Chi-restraints excluded: chain AD residue 214 GLN Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AE residue 139 THR Chi-restraints excluded: chain AE residue 214 GLN Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 84 LEU Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AF residue 214 GLN Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 37 THR Chi-restraints excluded: chain AG residue 87 ASN Chi-restraints excluded: chain AG residue 128 MET Chi-restraints excluded: chain AH residue 3 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 37 THR Chi-restraints excluded: chain AH residue 214 GLN Chi-restraints excluded: chain AH residue 244 MET Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 11 VAL Chi-restraints excluded: chain AI residue 37 THR Chi-restraints excluded: chain AI residue 117 LEU Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AI residue 237 LEU Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 14 ILE Chi-restraints excluded: chain AJ residue 37 THR Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AJ residue 141 GLU Chi-restraints excluded: chain AJ residue 237 LEU Chi-restraints excluded: chain AK residue 9 THR Chi-restraints excluded: chain AK residue 37 THR Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 214 GLN Chi-restraints excluded: chain AK residue 237 LEU Chi-restraints excluded: chain AL residue 3 LEU Chi-restraints excluded: chain AL residue 9 THR Chi-restraints excluded: chain AL residue 14 ILE Chi-restraints excluded: chain AL residue 166 VAL Chi-restraints excluded: chain AL residue 214 GLN Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 37 THR Chi-restraints excluded: chain AM residue 59 ILE Chi-restraints excluded: chain AM residue 128 MET Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AM residue 141 GLU Chi-restraints excluded: chain AM residue 214 GLN Chi-restraints excluded: chain AN residue 108 THR Chi-restraints excluded: chain AN residue 214 GLN Chi-restraints excluded: chain AO residue 214 GLN Chi-restraints excluded: chain AP residue 214 GLN Chi-restraints excluded: chain AQ residue 9 THR Chi-restraints excluded: chain AQ residue 37 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AQ residue 214 GLN Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 108 THR Chi-restraints excluded: chain AR residue 214 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 650 optimal weight: 10.0000 chunk 1740 optimal weight: 6.9990 chunk 382 optimal weight: 0.9990 chunk 1135 optimal weight: 10.0000 chunk 477 optimal weight: 1.9990 chunk 1935 optimal weight: 7.9990 chunk 1606 optimal weight: 0.9980 chunk 895 optimal weight: 5.9990 chunk 160 optimal weight: 10.0000 chunk 640 optimal weight: 6.9990 chunk 1015 optimal weight: 3.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 164 GLN E 36 ASN ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 164 GLN ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 36 ASN ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 75 GLN ** 1 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 222 HIS 2 162 HIS ** 2 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 110 HIS ** 6 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 110 HIS ** c 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 164 GLN f 249 GLN ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 36 ASN ** k 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 133 ASN ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 241 GLN y 87 ASN ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 162 HIS AC 241 GLN ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 36 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8324 moved from start: 1.0197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 156960 Z= 0.210 Angle : 0.565 10.483 211360 Z= 0.290 Chirality : 0.036 0.226 24480 Planarity : 0.003 0.046 27280 Dihedral : 3.602 17.577 21680 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 13.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.10 % Favored : 95.90 % Rotamer: Outliers : 2.19 % Allowed : 17.47 % Favored : 80.34 % 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: 2.21 (0.06), residues: 19920 helix: 2.00 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.81 (0.11), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP 3 45 HIS 0.006 0.001 HISAM 110 PHE 0.035 0.002 PHEAM 62 TYR 0.014 0.001 TYR Y 132 ARG 0.009 0.000 ARG Z 174 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2167 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1799 time to evaluate : 12.990 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: A 165 MET cc_start: 0.8858 (tmm) cc_final: 0.8201 (tmm) REVERT: A 179 MET cc_start: 0.8569 (OUTLIER) cc_final: 0.8072 (mpp) REVERT: A 192 MET cc_start: 0.8152 (ppp) cc_final: 0.7433 (ptm) REVERT: A 212 MET cc_start: 0.9165 (tmm) cc_final: 0.8733 (tmm) REVERT: A 214 GLN cc_start: 0.9377 (OUTLIER) cc_final: 0.8939 (tm-30) REVERT: B 165 MET cc_start: 0.8982 (tmm) cc_final: 0.8595 (tmm) REVERT: B 179 MET cc_start: 0.8253 (mpp) cc_final: 0.7828 (mpp) REVERT: B 189 MET cc_start: 0.8642 (mtt) cc_final: 0.8421 (mtt) REVERT: B 217 ARG cc_start: 0.8784 (OUTLIER) cc_final: 0.7468 (tmt170) REVERT: B 244 MET cc_start: 0.8826 (mmt) cc_final: 0.8571 (mmt) REVERT: B 248 MET cc_start: 0.9007 (tpt) cc_final: 0.8567 (tpt) REVERT: C 244 MET cc_start: 0.9146 (tpp) cc_final: 0.8796 (mtm) REVERT: D 179 MET cc_start: 0.8558 (OUTLIER) cc_final: 0.8215 (mpp) REVERT: D 212 MET cc_start: 0.8985 (tmm) cc_final: 0.8375 (tmm) REVERT: E 135 MET cc_start: 0.8583 (mtp) cc_final: 0.8368 (mtp) REVERT: E 165 MET cc_start: 0.8945 (tmm) cc_final: 0.8730 (tmm) REVERT: E 212 MET cc_start: 0.9119 (ppp) cc_final: 0.8632 (tmm) REVERT: E 216 MET cc_start: 0.8896 (ppp) cc_final: 0.8689 (ppp) REVERT: F 165 MET cc_start: 0.8835 (tmm) cc_final: 0.8612 (tmm) REVERT: F 212 MET cc_start: 0.9091 (tmm) cc_final: 0.8661 (tmm) REVERT: G 165 MET cc_start: 0.9020 (tmm) cc_final: 0.8288 (tmm) REVERT: G 212 MET cc_start: 0.9098 (tmm) cc_final: 0.8639 (tmm) REVERT: H 43 MET cc_start: 0.9614 (mmt) cc_final: 0.9336 (mmm) REVERT: H 165 MET cc_start: 0.9108 (tmm) cc_final: 0.7949 (tmm) REVERT: H 212 MET cc_start: 0.8969 (tmm) cc_final: 0.8264 (tmm) REVERT: I 179 MET cc_start: 0.8472 (OUTLIER) cc_final: 0.8039 (mpp) REVERT: I 214 GLN cc_start: 0.9445 (OUTLIER) cc_final: 0.9186 (pp30) REVERT: J 43 MET cc_start: 0.9562 (mmm) cc_final: 0.9346 (mmt) REVERT: J 179 MET cc_start: 0.8428 (OUTLIER) cc_final: 0.8048 (mpp) REVERT: J 212 MET cc_start: 0.9205 (tmm) cc_final: 0.8882 (tmm) REVERT: J 214 GLN cc_start: 0.9197 (OUTLIER) cc_final: 0.8907 (tm-30) REVERT: K 52 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8717 (mm) REVERT: K 165 MET cc_start: 0.8965 (tmm) cc_final: 0.8424 (tmm) REVERT: N 179 MET cc_start: 0.8505 (OUTLIER) cc_final: 0.8235 (mpp) REVERT: N 214 GLN cc_start: 0.9372 (OUTLIER) cc_final: 0.9092 (tm-30) REVERT: O 165 MET cc_start: 0.8702 (tmm) cc_final: 0.8231 (tmm) REVERT: O 179 MET cc_start: 0.7886 (ptp) cc_final: 0.7368 (ptp) REVERT: O 216 MET cc_start: 0.8981 (tmm) cc_final: 0.8696 (tmm) REVERT: P 192 MET cc_start: 0.6948 (ppp) cc_final: 0.5781 (ptm) REVERT: Q 179 MET cc_start: 0.8409 (OUTLIER) cc_final: 0.8197 (mpp) REVERT: R 165 MET cc_start: 0.8616 (tpt) cc_final: 0.8400 (tmm) REVERT: R 217 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.8330 (mtt90) REVERT: S 165 MET cc_start: 0.8918 (tmm) cc_final: 0.8653 (tmm) REVERT: T 115 ILE cc_start: 0.9547 (tp) cc_final: 0.9209 (tp) REVERT: T 128 MET cc_start: 0.8709 (mmm) cc_final: 0.8085 (tpp) REVERT: T 187 LYS cc_start: 0.9103 (pptt) cc_final: 0.8768 (pptt) REVERT: T 212 MET cc_start: 0.9129 (ppp) cc_final: 0.8805 (tmm) REVERT: U 128 MET cc_start: 0.8734 (tpp) cc_final: 0.8405 (tpp) REVERT: U 192 MET cc_start: 0.6621 (ppp) cc_final: 0.5778 (ptp) REVERT: U 212 MET cc_start: 0.9207 (OUTLIER) cc_final: 0.8713 (tmm) REVERT: U 216 MET cc_start: 0.8901 (ppp) cc_final: 0.8574 (tmm) REVERT: U 219 ILE cc_start: 0.8664 (mt) cc_final: 0.8398 (mm) REVERT: U 244 MET cc_start: 0.8339 (mtp) cc_final: 0.7715 (tpp) REVERT: U 251 PHE cc_start: 0.6125 (p90) cc_final: 0.5453 (t80) REVERT: V 165 MET cc_start: 0.8672 (tmm) cc_final: 0.8280 (tmm) REVERT: V 192 MET cc_start: 0.5383 (ppp) cc_final: 0.5140 (ppp) REVERT: V 212 MET cc_start: 0.8888 (ppp) cc_final: 0.8552 (tmm) REVERT: W 165 MET cc_start: 0.8969 (tmm) cc_final: 0.8521 (tmm) REVERT: W 187 LYS cc_start: 0.9079 (pttm) cc_final: 0.8278 (mmtt) REVERT: W 189 MET cc_start: 0.8083 (mmp) cc_final: 0.7725 (mmp) REVERT: W 192 MET cc_start: 0.4964 (ppp) cc_final: 0.4135 (ppp) REVERT: W 244 MET cc_start: 0.7960 (mmp) cc_final: 0.7520 (mmm) REVERT: X 30 ASP cc_start: 0.8219 (m-30) cc_final: 0.7875 (m-30) REVERT: X 128 MET cc_start: 0.8679 (mmm) cc_final: 0.8460 (tpp) REVERT: X 192 MET cc_start: 0.4909 (ppp) cc_final: 0.3544 (ptm) REVERT: Y 179 MET cc_start: 0.8369 (mmt) cc_final: 0.8083 (mpp) REVERT: Y 212 MET cc_start: 0.8930 (ppp) cc_final: 0.8533 (tmm) REVERT: Z 165 MET cc_start: 0.9093 (tmm) cc_final: 0.8495 (tmm) REVERT: Z 189 MET cc_start: 0.7678 (mtt) cc_final: 0.7433 (mtt) REVERT: Z 192 MET cc_start: 0.6032 (ppp) cc_final: 0.5763 (ppp) REVERT: Z 212 MET cc_start: 0.9067 (ppp) cc_final: 0.8666 (tmm) REVERT: Z 244 MET cc_start: 0.8136 (mmt) cc_final: 0.7758 (mmp) REVERT: 0 30 ASP cc_start: 0.8610 (m-30) cc_final: 0.8317 (m-30) REVERT: 0 128 MET cc_start: 0.8668 (tmm) cc_final: 0.8359 (tpt) REVERT: 0 179 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8085 (mpp) REVERT: 0 192 MET cc_start: 0.6105 (ppp) cc_final: 0.5683 (ppp) REVERT: 0 212 MET cc_start: 0.9123 (ppp) cc_final: 0.8855 (tmm) REVERT: 1 60 LEU cc_start: 0.9454 (mm) cc_final: 0.9156 (mm) REVERT: 1 128 MET cc_start: 0.8926 (mmm) cc_final: 0.8406 (tpp) REVERT: 1 212 MET cc_start: 0.9135 (ppp) cc_final: 0.8697 (tmm) REVERT: 1 217 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.7844 (mtt90) REVERT: 2 244 MET cc_start: 0.7921 (tpp) cc_final: 0.7546 (tpt) REVERT: 3 30 ASP cc_start: 0.8577 (m-30) cc_final: 0.8048 (m-30) REVERT: 3 128 MET cc_start: 0.8927 (mmm) cc_final: 0.8693 (tpp) REVERT: 3 165 MET cc_start: 0.8787 (OUTLIER) cc_final: 0.8075 (tmm) REVERT: 3 212 MET cc_start: 0.9192 (ppp) cc_final: 0.8693 (tmm) REVERT: 3 219 ILE cc_start: 0.9195 (pt) cc_final: 0.8940 (mt) REVERT: 4 30 ASP cc_start: 0.7969 (m-30) cc_final: 0.7604 (m-30) REVERT: 4 115 ILE cc_start: 0.9498 (tp) cc_final: 0.9157 (tp) REVERT: 4 165 MET cc_start: 0.9180 (tmm) cc_final: 0.8372 (tmm) REVERT: 4 179 MET cc_start: 0.8308 (OUTLIER) cc_final: 0.8010 (mpp) REVERT: 4 189 MET cc_start: 0.8289 (mtt) cc_final: 0.7764 (mtt) REVERT: 4 212 MET cc_start: 0.9157 (ppp) cc_final: 0.8753 (tmm) REVERT: 4 244 MET cc_start: 0.8939 (mmt) cc_final: 0.8377 (mmt) REVERT: 5 212 MET cc_start: 0.8977 (ppp) cc_final: 0.8775 (tmm) REVERT: 6 24 ILE cc_start: 0.9335 (mm) cc_final: 0.9126 (mm) REVERT: 6 165 MET cc_start: 0.8835 (tmm) cc_final: 0.8494 (tmm) REVERT: 6 179 MET cc_start: 0.8333 (mtt) cc_final: 0.8087 (mtm) REVERT: 6 212 MET cc_start: 0.9249 (OUTLIER) cc_final: 0.8702 (tmm) REVERT: 7 30 ASP cc_start: 0.8799 (m-30) cc_final: 0.8495 (m-30) REVERT: 7 165 MET cc_start: 0.8733 (OUTLIER) cc_final: 0.8293 (tmm) REVERT: 7 189 MET cc_start: 0.8289 (mtt) cc_final: 0.7927 (mtt) REVERT: 7 212 MET cc_start: 0.9149 (ppp) cc_final: 0.8754 (tmm) REVERT: 7 244 MET cc_start: 0.9005 (mmt) cc_final: 0.8793 (mmp) REVERT: 8 212 MET cc_start: 0.9218 (tmm) cc_final: 0.8800 (tmm) REVERT: 9 30 ASP cc_start: 0.8696 (m-30) cc_final: 0.8456 (m-30) REVERT: 9 165 MET cc_start: 0.8805 (OUTLIER) cc_final: 0.8328 (tmm) REVERT: 9 212 MET cc_start: 0.9229 (OUTLIER) cc_final: 0.8937 (tmm) REVERT: 9 216 MET cc_start: 0.9132 (ppp) cc_final: 0.8924 (ppp) REVERT: a 135 MET cc_start: 0.8515 (mtp) cc_final: 0.8306 (ttm) REVERT: a 165 MET cc_start: 0.8535 (tmm) cc_final: 0.8003 (tmm) REVERT: a 179 MET cc_start: 0.8471 (mtt) cc_final: 0.7996 (mpp) REVERT: a 214 GLN cc_start: 0.9302 (OUTLIER) cc_final: 0.8805 (tm-30) REVERT: b 179 MET cc_start: 0.8440 (mtm) cc_final: 0.7930 (mpp) REVERT: b 212 MET cc_start: 0.9229 (tmm) cc_final: 0.8686 (tmm) REVERT: c 165 MET cc_start: 0.8926 (tmm) cc_final: 0.8466 (tmm) REVERT: c 179 MET cc_start: 0.8447 (OUTLIER) cc_final: 0.7902 (mpp) REVERT: c 212 MET cc_start: 0.9055 (tmm) cc_final: 0.8183 (tmm) REVERT: c 240 TYR cc_start: 0.8719 (OUTLIER) cc_final: 0.8012 (t80) REVERT: d 165 MET cc_start: 0.8939 (tmm) cc_final: 0.8266 (tmm) REVERT: d 179 MET cc_start: 0.8589 (mtt) cc_final: 0.8231 (mpp) REVERT: d 214 GLN cc_start: 0.9323 (OUTLIER) cc_final: 0.8913 (tm-30) REVERT: f 141 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7504 (mm-30) REVERT: f 244 MET cc_start: 0.9122 (mpp) cc_final: 0.8641 (mmt) REVERT: g 93 MET cc_start: 0.8335 (mtt) cc_final: 0.8039 (mtt) REVERT: g 165 MET cc_start: 0.8910 (tmm) cc_final: 0.8233 (tmm) REVERT: g 179 MET cc_start: 0.8542 (OUTLIER) cc_final: 0.8185 (mpp) REVERT: g 212 MET cc_start: 0.9173 (tmm) cc_final: 0.8513 (tmm) REVERT: g 214 GLN cc_start: 0.9341 (OUTLIER) cc_final: 0.9019 (tm-30) REVERT: h 114 GLU cc_start: 0.8620 (tm-30) cc_final: 0.8383 (tm-30) REVERT: h 165 MET cc_start: 0.8808 (tmm) cc_final: 0.8238 (tmm) REVERT: h 214 GLN cc_start: 0.9281 (OUTLIER) cc_final: 0.8899 (tm-30) REVERT: i 165 MET cc_start: 0.8889 (tmm) cc_final: 0.8322 (tmm) REVERT: i 212 MET cc_start: 0.9073 (tmm) cc_final: 0.8356 (tmm) REVERT: i 214 GLN cc_start: 0.9275 (OUTLIER) cc_final: 0.8904 (tm-30) REVERT: j 165 MET cc_start: 0.9011 (tmm) cc_final: 0.8005 (tmm) REVERT: j 179 MET cc_start: 0.8347 (mtt) cc_final: 0.8019 (mpp) REVERT: j 212 MET cc_start: 0.9117 (tmm) cc_final: 0.8361 (tmm) REVERT: j 240 TYR cc_start: 0.8653 (m-80) cc_final: 0.8309 (t80) REVERT: j 244 MET cc_start: 0.8874 (mtm) cc_final: 0.8264 (mtm) REVERT: k 212 MET cc_start: 0.9127 (tmm) cc_final: 0.8404 (tmm) REVERT: l 93 MET cc_start: 0.8784 (OUTLIER) cc_final: 0.8418 (mtm) REVERT: l 165 MET cc_start: 0.8851 (tmm) cc_final: 0.8264 (tmm) REVERT: l 212 MET cc_start: 0.9314 (tmm) cc_final: 0.8954 (tmm) REVERT: l 214 GLN cc_start: 0.9272 (OUTLIER) cc_final: 0.8837 (tm-30) REVERT: m 30 ASP cc_start: 0.8377 (m-30) cc_final: 0.7951 (m-30) REVERT: m 165 MET cc_start: 0.9093 (tmm) cc_final: 0.8477 (tmm) REVERT: m 212 MET cc_start: 0.9268 (tmm) cc_final: 0.8850 (tmm) REVERT: m 214 GLN cc_start: 0.9226 (OUTLIER) cc_final: 0.8862 (tm-30) REVERT: n 30 ASP cc_start: 0.8176 (m-30) cc_final: 0.7820 (m-30) REVERT: n 165 MET cc_start: 0.9036 (tmm) cc_final: 0.8515 (tmm) REVERT: n 179 MET cc_start: 0.8483 (OUTLIER) cc_final: 0.8062 (mpp) REVERT: n 212 MET cc_start: 0.9256 (tmm) cc_final: 0.8972 (tmm) REVERT: n 214 GLN cc_start: 0.9257 (OUTLIER) cc_final: 0.8913 (tm-30) REVERT: o 165 MET cc_start: 0.9006 (tmm) cc_final: 0.8426 (tmm) REVERT: o 179 MET cc_start: 0.8076 (ptp) cc_final: 0.7717 (ptp) REVERT: o 214 GLN cc_start: 0.9226 (OUTLIER) cc_final: 0.8778 (tm-30) REVERT: p 179 MET cc_start: 0.8258 (mtt) cc_final: 0.8006 (mpp) REVERT: p 212 MET cc_start: 0.9094 (tmm) cc_final: 0.8346 (tmm) REVERT: p 240 TYR cc_start: 0.8486 (m-80) cc_final: 0.8043 (t80) REVERT: q 115 ILE cc_start: 0.9508 (tp) cc_final: 0.9187 (tp) REVERT: q 165 MET cc_start: 0.8981 (tmm) cc_final: 0.8045 (tmm) REVERT: q 179 MET cc_start: 0.8079 (mtt) cc_final: 0.7869 (mtm) REVERT: r 93 MET cc_start: 0.8495 (mtm) cc_final: 0.8001 (mtm) REVERT: r 165 MET cc_start: 0.9026 (tmm) cc_final: 0.8043 (tmm) REVERT: r 179 MET cc_start: 0.7839 (ptp) cc_final: 0.7538 (ptp) REVERT: r 244 MET cc_start: 0.8652 (mtm) cc_final: 0.8414 (mtm) REVERT: r 248 MET cc_start: 0.8780 (mmm) cc_final: 0.8505 (mmm) REVERT: s 165 MET cc_start: 0.8683 (tpt) cc_final: 0.8268 (tmm) REVERT: s 179 MET cc_start: 0.7817 (ptp) cc_final: 0.7392 (ptp) REVERT: s 212 MET cc_start: 0.9453 (tmm) cc_final: 0.8924 (tmm) REVERT: t 165 MET cc_start: 0.8725 (tpt) cc_final: 0.8403 (tmm) REVERT: t 192 MET cc_start: 0.7350 (ppp) cc_final: 0.6757 (ptm) REVERT: t 212 MET cc_start: 0.9266 (tmm) cc_final: 0.8856 (tmm) REVERT: t 232 ASP cc_start: 0.8573 (p0) cc_final: 0.8344 (p0) REVERT: u 117 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8319 (mp) REVERT: u 216 MET cc_start: 0.9176 (tmm) cc_final: 0.8881 (tmm) REVERT: v 165 MET cc_start: 0.8848 (tmm) cc_final: 0.8411 (tmm) REVERT: v 192 MET cc_start: 0.6516 (ppp) cc_final: 0.6133 (ppp) REVERT: w 165 MET cc_start: 0.8688 (tpt) cc_final: 0.8251 (tmm) REVERT: w 192 MET cc_start: 0.7292 (OUTLIER) cc_final: 0.6413 (ptp) REVERT: w 216 MET cc_start: 0.9056 (tmm) cc_final: 0.8488 (tmm) REVERT: x 94 ASP cc_start: 0.9103 (OUTLIER) cc_final: 0.8882 (t0) REVERT: x 192 MET cc_start: 0.7870 (ppp) cc_final: 0.7032 (ptt) REVERT: x 216 MET cc_start: 0.9102 (tmm) cc_final: 0.8820 (tmm) REVERT: y 135 MET cc_start: 0.8600 (OUTLIER) cc_final: 0.8307 (ttm) REVERT: z 179 MET cc_start: 0.8302 (mtt) cc_final: 0.8007 (mtp) REVERT: z 216 MET cc_start: 0.8887 (tpp) cc_final: 0.8625 (ttm) REVERT: AA 43 MET cc_start: 0.9316 (mmt) cc_final: 0.8869 (mmt) REVERT: AA 176 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8355 (mm-30) REVERT: AA 189 MET cc_start: 0.8925 (mpp) cc_final: 0.8669 (mpp) REVERT: AB 165 MET cc_start: 0.8601 (tpp) cc_final: 0.8311 (tpt) REVERT: AB 214 GLN cc_start: 0.9308 (OUTLIER) cc_final: 0.9103 (tm-30) REVERT: AB 232 ASP cc_start: 0.7823 (p0) cc_final: 0.7483 (p0) REVERT: AC 165 MET cc_start: 0.8675 (tpp) cc_final: 0.8326 (tpp) REVERT: AD 179 MET cc_start: 0.8439 (mtm) cc_final: 0.8199 (mtt) REVERT: AD 214 GLN cc_start: 0.9324 (OUTLIER) cc_final: 0.9039 (tm-30) REVERT: AD 232 ASP cc_start: 0.7446 (p0) cc_final: 0.7106 (p0) REVERT: AE 179 MET cc_start: 0.8405 (mtm) cc_final: 0.8185 (mpp) REVERT: AE 237 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8789 (mm) REVERT: AF 44 GLU cc_start: 0.8579 (tp30) cc_final: 0.8341 (tm-30) REVERT: AF 128 MET cc_start: 0.8428 (ptm) cc_final: 0.8095 (ptp) REVERT: AF 176 GLU cc_start: 0.8823 (OUTLIER) cc_final: 0.8197 (tp30) REVERT: AF 192 MET cc_start: 0.7788 (ppp) cc_final: 0.7190 (ptm) REVERT: AF 214 GLN cc_start: 0.9318 (OUTLIER) cc_final: 0.9076 (tm-30) REVERT: AF 216 MET cc_start: 0.8856 (tpp) cc_final: 0.8433 (ttm) REVERT: AF 232 ASP cc_start: 0.7373 (p0) cc_final: 0.6954 (p0) REVERT: AH 124 LEU cc_start: 0.9123 (mp) cc_final: 0.8848 (mp) REVERT: AH 128 MET cc_start: 0.8580 (ptm) cc_final: 0.8311 (ptm) REVERT: AH 165 MET cc_start: 0.8527 (tmm) cc_final: 0.8267 (tmm) REVERT: AH 214 GLN cc_start: 0.9341 (OUTLIER) cc_final: 0.9018 (tm-30) REVERT: AJ 93 MET cc_start: 0.8362 (tpp) cc_final: 0.8042 (mtt) REVERT: AJ 141 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7810 (mm-30) REVERT: AJ 165 MET cc_start: 0.8981 (tmm) cc_final: 0.8351 (tmm) REVERT: AJ 212 MET cc_start: 0.9145 (tmm) cc_final: 0.8471 (tmm) REVERT: AJ 214 GLN cc_start: 0.9329 (OUTLIER) cc_final: 0.9026 (tm-30) REVERT: AK 135 MET cc_start: 0.8469 (mtp) cc_final: 0.7979 (ttm) REVERT: AK 165 MET cc_start: 0.9109 (tmm) cc_final: 0.8458 (tmm) REVERT: AK 179 MET cc_start: 0.8403 (mtm) cc_final: 0.8141 (mpp) REVERT: AK 214 GLN cc_start: 0.9297 (OUTLIER) cc_final: 0.8952 (tm-30) REVERT: AL 214 GLN cc_start: 0.9354 (OUTLIER) cc_final: 0.8986 (tm-30) REVERT: AM 179 MET cc_start: 0.8544 (mtm) cc_final: 0.8268 (mtm) REVERT: AN 30 ASP cc_start: 0.8216 (m-30) cc_final: 0.7781 (m-30) REVERT: AN 165 MET cc_start: 0.9053 (tmm) cc_final: 0.8573 (tmm) REVERT: AN 212 MET cc_start: 0.8962 (tmm) cc_final: 0.8632 (tmm) REVERT: AN 214 GLN cc_start: 0.9263 (OUTLIER) cc_final: 0.8940 (tm-30) REVERT: AO 165 MET cc_start: 0.8954 (tmm) cc_final: 0.8064 (tmm) REVERT: AO 214 GLN cc_start: 0.9290 (OUTLIER) cc_final: 0.8881 (tm-30) REVERT: AO 240 TYR cc_start: 0.8730 (m-80) cc_final: 0.8331 (t80) REVERT: AO 244 MET cc_start: 0.8841 (mtm) cc_final: 0.8609 (mtm) REVERT: AP 165 MET cc_start: 0.8996 (tmm) cc_final: 0.8409 (tmm) REVERT: AP 212 MET cc_start: 0.9003 (tmm) cc_final: 0.8665 (tmm) REVERT: AQ 165 MET cc_start: 0.9237 (tmm) cc_final: 0.8651 (tmm) REVERT: AQ 179 MET cc_start: 0.8635 (mtm) cc_final: 0.8065 (mpp) REVERT: AQ 212 MET cc_start: 0.9149 (tmm) cc_final: 0.8360 (tmm) REVERT: AR 165 MET cc_start: 0.9164 (tmm) cc_final: 0.8332 (tmm) REVERT: AR 179 MET cc_start: 0.8513 (mtm) cc_final: 0.8263 (mpp) REVERT: AR 212 MET cc_start: 0.9254 (tmm) cc_final: 0.8852 (tmm) REVERT: AR 214 GLN cc_start: 0.9287 (OUTLIER) cc_final: 0.8954 (tm-30) outliers start: 368 outliers final: 245 residues processed: 2065 average time/residue: 1.1504 time to fit residues: 4366.1981 Evaluate side-chains 1973 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1674 time to evaluate : 13.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 179 MET Chi-restraints excluded: chain A residue 214 GLN Chi-restraints excluded: chain B residue 15 ILE Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 139 THR Chi-restraints excluded: chain B residue 173 ILE Chi-restraints excluded: chain B residue 217 ARG Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain D residue 179 MET Chi-restraints excluded: chain E residue 36 ASN Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 108 THR Chi-restraints excluded: chain I residue 9 THR Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 179 MET Chi-restraints excluded: chain I residue 214 GLN Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain J residue 9 THR Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 179 MET Chi-restraints excluded: chain J residue 214 GLN Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 97 VAL Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 179 MET Chi-restraints excluded: chain N residue 214 GLN Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 179 MET Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 97 VAL Chi-restraints excluded: chain R residue 217 ARG Chi-restraints excluded: chain R residue 218 THR Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 135 MET Chi-restraints excluded: chain T residue 3 LEU Chi-restraints excluded: chain T residue 9 THR Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain U residue 3 LEU Chi-restraints excluded: chain U residue 9 THR Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 97 VAL Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 146 LEU Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 116 SER Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 20 LEU Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 97 VAL Chi-restraints excluded: chain W residue 146 LEU Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain X residue 20 LEU Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 20 LEU Chi-restraints excluded: chain Y residue 31 VAL Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 97 VAL Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 139 THR Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain Z residue 65 THR Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 135 MET Chi-restraints excluded: chain Z residue 146 LEU Chi-restraints excluded: chain 0 residue 9 THR Chi-restraints excluded: chain 0 residue 20 LEU Chi-restraints excluded: chain 0 residue 24 ILE Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 103 LEU Chi-restraints excluded: chain 0 residue 135 MET Chi-restraints excluded: chain 0 residue 179 MET Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 172 LEU Chi-restraints excluded: chain 1 residue 217 ARG Chi-restraints excluded: chain 2 residue 31 VAL Chi-restraints excluded: chain 2 residue 51 ILE Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 2 residue 103 LEU Chi-restraints excluded: chain 2 residue 234 LEU Chi-restraints excluded: chain 3 residue 31 VAL Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 4 residue 31 VAL Chi-restraints excluded: chain 4 residue 97 VAL Chi-restraints excluded: chain 4 residue 179 MET Chi-restraints excluded: chain 5 residue 31 VAL Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 103 LEU Chi-restraints excluded: chain 5 residue 108 THR Chi-restraints excluded: chain 5 residue 146 LEU Chi-restraints excluded: chain 6 residue 38 ASP Chi-restraints excluded: chain 6 residue 65 THR Chi-restraints excluded: chain 6 residue 66 LEU Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 6 residue 142 VAL Chi-restraints excluded: chain 6 residue 212 MET Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 38 ASP Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 8 residue 103 LEU Chi-restraints excluded: chain 9 residue 97 VAL Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain 9 residue 212 MET Chi-restraints excluded: chain a residue 93 MET Chi-restraints excluded: chain a residue 214 GLN Chi-restraints excluded: chain b residue 93 MET Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain c residue 179 MET Chi-restraints excluded: chain c residue 240 TYR Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain d residue 97 VAL Chi-restraints excluded: chain d residue 135 MET Chi-restraints excluded: chain d residue 214 GLN Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 166 VAL Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 108 THR Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 141 GLU Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 108 THR Chi-restraints excluded: chain g residue 173 ILE Chi-restraints excluded: chain g residue 179 MET Chi-restraints excluded: chain g residue 214 GLN Chi-restraints excluded: chain h residue 214 GLN Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain i residue 9 THR Chi-restraints excluded: chain i residue 214 GLN Chi-restraints excluded: chain j residue 9 THR Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 108 THR Chi-restraints excluded: chain k residue 37 THR Chi-restraints excluded: chain k residue 52 LEU Chi-restraints excluded: chain k residue 97 VAL Chi-restraints excluded: chain k residue 216 MET Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain l residue 179 MET Chi-restraints excluded: chain l residue 214 GLN Chi-restraints excluded: chain m residue 135 MET Chi-restraints excluded: chain m residue 214 GLN Chi-restraints excluded: chain n residue 179 MET Chi-restraints excluded: chain n residue 214 GLN Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 214 GLN Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain q residue 9 THR Chi-restraints excluded: chain q residue 97 VAL Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain t residue 9 THR Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 117 LEU Chi-restraints excluded: chain u residue 139 THR Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 52 LEU Chi-restraints excluded: chain w residue 97 VAL Chi-restraints excluded: chain w residue 139 THR Chi-restraints excluded: chain w residue 192 MET Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 9 THR Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 94 ASP Chi-restraints excluded: chain x residue 139 THR Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 15 ILE Chi-restraints excluded: chain y residue 23 GLU Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 135 MET Chi-restraints excluded: chain y residue 139 THR Chi-restraints excluded: chain y residue 179 MET Chi-restraints excluded: chain y residue 219 ILE Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 97 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 37 THR Chi-restraints excluded: chain AA residue 97 VAL Chi-restraints excluded: chain AA residue 139 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 97 VAL Chi-restraints excluded: chain AB residue 124 LEU Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AB residue 214 GLN Chi-restraints excluded: chain AC residue 9 THR Chi-restraints excluded: chain AC residue 139 THR Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 42 LEU Chi-restraints excluded: chain AD residue 97 VAL Chi-restraints excluded: chain AD residue 150 THR Chi-restraints excluded: chain AD residue 214 GLN Chi-restraints excluded: chain AD residue 237 LEU Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AE residue 139 THR Chi-restraints excluded: chain AE residue 237 LEU Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AF residue 176 GLU Chi-restraints excluded: chain AF residue 214 GLN Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 37 THR Chi-restraints excluded: chain AG residue 192 MET Chi-restraints excluded: chain AH residue 3 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 35 LYS Chi-restraints excluded: chain AH residue 37 THR Chi-restraints excluded: chain AH residue 139 THR Chi-restraints excluded: chain AH residue 214 GLN Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 37 THR Chi-restraints excluded: chain AI residue 117 LEU Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 14 ILE Chi-restraints excluded: chain AJ residue 37 THR Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AJ residue 141 GLU Chi-restraints excluded: chain AJ residue 214 GLN Chi-restraints excluded: chain AK residue 37 THR Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 214 GLN Chi-restraints excluded: chain AK residue 237 LEU Chi-restraints excluded: chain AL residue 3 LEU Chi-restraints excluded: chain AL residue 9 THR Chi-restraints excluded: chain AL residue 14 ILE Chi-restraints excluded: chain AL residue 214 GLN Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 3 LEU Chi-restraints excluded: chain AM residue 37 THR Chi-restraints excluded: chain AM residue 59 ILE Chi-restraints excluded: chain AM residue 97 VAL Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AN residue 214 GLN Chi-restraints excluded: chain AO residue 214 GLN Chi-restraints excluded: chain AP residue 97 VAL Chi-restraints excluded: chain AQ residue 9 THR Chi-restraints excluded: chain AQ residue 37 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 214 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1865 optimal weight: 5.9990 chunk 218 optimal weight: 0.8980 chunk 1102 optimal weight: 5.9990 chunk 1413 optimal weight: 9.9990 chunk 1094 optimal weight: 5.9990 chunk 1628 optimal weight: 8.9990 chunk 1080 optimal weight: 4.9990 chunk 1927 optimal weight: 7.9990 chunk 1206 optimal weight: 2.9990 chunk 1175 optimal weight: 6.9990 chunk 889 optimal weight: 0.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 GLN ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 164 GLN ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 36 ASN ** 1 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 162 HIS ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 222 HIS ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 164 GLN ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 247 GLN a 164 GLN ** c 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 247 GLN ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 241 GLN ** AB 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8338 moved from start: 1.0452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 156960 Z= 0.224 Angle : 0.581 18.143 211360 Z= 0.296 Chirality : 0.036 0.228 24480 Planarity : 0.003 0.048 27280 Dihedral : 3.563 19.204 21680 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 13.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 2.47 % Allowed : 17.82 % Favored : 79.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.29 (0.06), residues: 19920 helix: 2.06 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.81 (0.11), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.000 TRP p 45 HIS 0.006 0.001 HISAM 110 PHE 0.041 0.002 PHE I 62 TYR 0.014 0.001 TYR Y 132 ARG 0.009 0.000 ARG W 210 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2159 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 1744 time to evaluate : 13.641 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: A 165 MET cc_start: 0.8903 (tmm) cc_final: 0.8271 (tmm) REVERT: A 179 MET cc_start: 0.8564 (OUTLIER) cc_final: 0.7990 (mpp) REVERT: A 192 MET cc_start: 0.8353 (ppp) cc_final: 0.7690 (ptm) REVERT: A 212 MET cc_start: 0.9172 (tmm) cc_final: 0.8728 (tmm) REVERT: A 214 GLN cc_start: 0.9387 (OUTLIER) cc_final: 0.8948 (tm-30) REVERT: B 179 MET cc_start: 0.8268 (mpp) cc_final: 0.7800 (mpp) REVERT: B 217 ARG cc_start: 0.8802 (OUTLIER) cc_final: 0.7555 (tmt170) REVERT: C 192 MET cc_start: 0.7662 (ppp) cc_final: 0.6609 (ptm) REVERT: D 165 MET cc_start: 0.9199 (tmm) cc_final: 0.8317 (tmm) REVERT: D 179 MET cc_start: 0.8574 (OUTLIER) cc_final: 0.8208 (mpp) REVERT: D 212 MET cc_start: 0.9000 (tmm) cc_final: 0.8359 (tmm) REVERT: E 165 MET cc_start: 0.9013 (tmm) cc_final: 0.8734 (tmm) REVERT: E 212 MET cc_start: 0.9140 (OUTLIER) cc_final: 0.8625 (tmm) REVERT: F 212 MET cc_start: 0.9069 (tmm) cc_final: 0.8612 (tmm) REVERT: F 214 GLN cc_start: 0.9348 (OUTLIER) cc_final: 0.8946 (tm-30) REVERT: G 165 MET cc_start: 0.9022 (tmm) cc_final: 0.8218 (tmm) REVERT: G 212 MET cc_start: 0.9098 (tmm) cc_final: 0.8625 (tmm) REVERT: G 214 GLN cc_start: 0.9325 (OUTLIER) cc_final: 0.8879 (tm-30) REVERT: H 43 MET cc_start: 0.9634 (mmt) cc_final: 0.9341 (mmm) REVERT: H 165 MET cc_start: 0.9103 (tmm) cc_final: 0.7953 (tmm) REVERT: H 179 MET cc_start: 0.8595 (mtm) cc_final: 0.8324 (mtm) REVERT: H 212 MET cc_start: 0.8922 (tmm) cc_final: 0.8129 (tmm) REVERT: H 240 TYR cc_start: 0.8675 (OUTLIER) cc_final: 0.7286 (t80) REVERT: I 179 MET cc_start: 0.8460 (OUTLIER) cc_final: 0.8038 (mpp) REVERT: I 214 GLN cc_start: 0.9441 (OUTLIER) cc_final: 0.9180 (pp30) REVERT: J 43 MET cc_start: 0.9571 (mmm) cc_final: 0.9365 (mmt) REVERT: J 179 MET cc_start: 0.8480 (OUTLIER) cc_final: 0.8026 (mpp) REVERT: J 212 MET cc_start: 0.9139 (tmm) cc_final: 0.8758 (tmm) REVERT: J 214 GLN cc_start: 0.9164 (OUTLIER) cc_final: 0.8866 (tm-30) REVERT: K 52 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8693 (mm) REVERT: K 165 MET cc_start: 0.8922 (tmm) cc_final: 0.8459 (tmm) REVERT: L 128 MET cc_start: 0.8213 (ptm) cc_final: 0.7772 (ptp) REVERT: M 203 MET cc_start: 0.8841 (tmm) cc_final: 0.8629 (tmm) REVERT: M 214 GLN cc_start: 0.9359 (OUTLIER) cc_final: 0.9022 (tm-30) REVERT: M 216 MET cc_start: 0.9031 (ppp) cc_final: 0.8723 (ppp) REVERT: N 179 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8215 (mpp) REVERT: N 214 GLN cc_start: 0.9365 (OUTLIER) cc_final: 0.9157 (tm-30) REVERT: O 165 MET cc_start: 0.8759 (tmm) cc_final: 0.8074 (tmm) REVERT: O 179 MET cc_start: 0.7882 (ptp) cc_final: 0.7594 (ptp) REVERT: O 216 MET cc_start: 0.8952 (tmm) cc_final: 0.8746 (ttt) REVERT: Q 128 MET cc_start: 0.8582 (OUTLIER) cc_final: 0.8353 (ttm) REVERT: Q 192 MET cc_start: 0.6082 (ppp) cc_final: 0.4390 (ptp) REVERT: R 217 ARG cc_start: 0.8671 (OUTLIER) cc_final: 0.8423 (mtt90) REVERT: S 128 MET cc_start: 0.8570 (tpp) cc_final: 0.8313 (tpp) REVERT: S 165 MET cc_start: 0.8950 (tmm) cc_final: 0.8734 (tmm) REVERT: T 128 MET cc_start: 0.8690 (mmm) cc_final: 0.8147 (tpp) REVERT: T 187 LYS cc_start: 0.9129 (pptt) cc_final: 0.8799 (pptt) REVERT: T 212 MET cc_start: 0.9199 (OUTLIER) cc_final: 0.8854 (tmm) REVERT: U 128 MET cc_start: 0.8753 (tpp) cc_final: 0.8363 (tpp) REVERT: U 212 MET cc_start: 0.9253 (OUTLIER) cc_final: 0.8715 (tmm) REVERT: U 219 ILE cc_start: 0.8801 (mt) cc_final: 0.8483 (mm) REVERT: U 244 MET cc_start: 0.8156 (mtp) cc_final: 0.7683 (tpt) REVERT: U 248 MET cc_start: 0.8513 (mmm) cc_final: 0.8202 (mmm) REVERT: U 251 PHE cc_start: 0.5925 (p90) cc_final: 0.5369 (t80) REVERT: V 165 MET cc_start: 0.8713 (tmm) cc_final: 0.8279 (tmm) REVERT: V 192 MET cc_start: 0.5613 (ppp) cc_final: 0.5367 (ppp) REVERT: V 212 MET cc_start: 0.9036 (ppp) cc_final: 0.8792 (tmm) REVERT: W 165 MET cc_start: 0.8959 (tmm) cc_final: 0.8502 (tmm) REVERT: W 187 LYS cc_start: 0.9031 (pttm) cc_final: 0.8353 (mmtm) REVERT: W 192 MET cc_start: 0.5758 (ppp) cc_final: 0.5078 (ppp) REVERT: W 212 MET cc_start: 0.8633 (ppp) cc_final: 0.8233 (tmm) REVERT: W 244 MET cc_start: 0.7978 (mmp) cc_final: 0.7573 (mmm) REVERT: X 30 ASP cc_start: 0.8188 (m-30) cc_final: 0.7896 (m-30) REVERT: X 128 MET cc_start: 0.8801 (mmm) cc_final: 0.8495 (tpp) REVERT: X 179 MET cc_start: 0.8344 (mmt) cc_final: 0.8001 (mpp) REVERT: X 192 MET cc_start: 0.4739 (ppp) cc_final: 0.4258 (ppp) REVERT: Y 128 MET cc_start: 0.8696 (mmm) cc_final: 0.8166 (tpp) REVERT: Y 212 MET cc_start: 0.9034 (ppp) cc_final: 0.8618 (tmm) REVERT: Y 217 ARG cc_start: 0.8274 (OUTLIER) cc_final: 0.8074 (mtt90) REVERT: Z 165 MET cc_start: 0.9093 (tmm) cc_final: 0.8500 (tmm) REVERT: Z 189 MET cc_start: 0.7916 (mtt) cc_final: 0.7692 (mtt) REVERT: Z 192 MET cc_start: 0.6600 (ppp) cc_final: 0.6279 (ppp) REVERT: Z 212 MET cc_start: 0.9088 (ppp) cc_final: 0.8700 (tmm) REVERT: Z 217 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.7866 (mtt90) REVERT: Z 244 MET cc_start: 0.8243 (mmt) cc_final: 0.7878 (mmp) REVERT: 0 30 ASP cc_start: 0.8647 (m-30) cc_final: 0.8401 (m-30) REVERT: 0 128 MET cc_start: 0.8714 (tmm) cc_final: 0.8370 (tpt) REVERT: 0 179 MET cc_start: 0.8465 (OUTLIER) cc_final: 0.8061 (mpp) REVERT: 0 192 MET cc_start: 0.6599 (ppp) cc_final: 0.6184 (ppp) REVERT: 0 212 MET cc_start: 0.9183 (ppp) cc_final: 0.8876 (tmm) REVERT: 1 128 MET cc_start: 0.8938 (mmm) cc_final: 0.8390 (tpp) REVERT: 1 212 MET cc_start: 0.9217 (ppp) cc_final: 0.8850 (tmm) REVERT: 1 217 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.7809 (mtt90) REVERT: 2 187 LYS cc_start: 0.8902 (pptt) cc_final: 0.8483 (pptt) REVERT: 2 244 MET cc_start: 0.8162 (tpp) cc_final: 0.7714 (tpt) REVERT: 3 30 ASP cc_start: 0.8458 (m-30) cc_final: 0.7865 (m-30) REVERT: 3 128 MET cc_start: 0.8893 (mmm) cc_final: 0.8673 (tpp) REVERT: 3 165 MET cc_start: 0.8729 (OUTLIER) cc_final: 0.8322 (tmm) REVERT: 3 212 MET cc_start: 0.9200 (ppp) cc_final: 0.8777 (tmm) REVERT: 3 251 PHE cc_start: 0.7241 (p90) cc_final: 0.6881 (t80) REVERT: 4 30 ASP cc_start: 0.7986 (m-30) cc_final: 0.7616 (m-30) REVERT: 4 165 MET cc_start: 0.9215 (tmm) cc_final: 0.8343 (tmm) REVERT: 4 189 MET cc_start: 0.8354 (mtt) cc_final: 0.7952 (mtt) REVERT: 4 212 MET cc_start: 0.9194 (ppp) cc_final: 0.8858 (tmm) REVERT: 4 217 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.7649 (mtt90) REVERT: 4 244 MET cc_start: 0.8983 (mmt) cc_final: 0.8512 (mmt) REVERT: 5 189 MET cc_start: 0.8338 (mtt) cc_final: 0.7974 (mtt) REVERT: 5 212 MET cc_start: 0.8994 (ppp) cc_final: 0.8747 (tmm) REVERT: 6 165 MET cc_start: 0.8847 (tmm) cc_final: 0.8521 (tmm) REVERT: 6 212 MET cc_start: 0.9248 (OUTLIER) cc_final: 0.8741 (tmm) REVERT: 7 30 ASP cc_start: 0.8778 (m-30) cc_final: 0.8493 (m-30) REVERT: 7 165 MET cc_start: 0.8751 (OUTLIER) cc_final: 0.8291 (tmm) REVERT: 7 189 MET cc_start: 0.8346 (mtt) cc_final: 0.7965 (mtt) REVERT: 7 212 MET cc_start: 0.9168 (ppp) cc_final: 0.8760 (tmm) REVERT: 7 244 MET cc_start: 0.9009 (mmt) cc_final: 0.8719 (mmp) REVERT: 8 212 MET cc_start: 0.9204 (tmm) cc_final: 0.8774 (tmm) REVERT: 9 30 ASP cc_start: 0.8699 (m-30) cc_final: 0.8447 (m-30) REVERT: 9 43 MET cc_start: 0.9566 (mmm) cc_final: 0.9296 (mmt) REVERT: 9 165 MET cc_start: 0.8800 (OUTLIER) cc_final: 0.8345 (tmm) REVERT: 9 212 MET cc_start: 0.9257 (OUTLIER) cc_final: 0.8948 (tmm) REVERT: 9 244 MET cc_start: 0.8584 (mtm) cc_final: 0.8172 (mtm) REVERT: a 165 MET cc_start: 0.8601 (tmm) cc_final: 0.8097 (tmm) REVERT: a 179 MET cc_start: 0.8530 (mtt) cc_final: 0.8212 (mpp) REVERT: a 214 GLN cc_start: 0.9328 (OUTLIER) cc_final: 0.8834 (tm-30) REVERT: b 212 MET cc_start: 0.9222 (tmm) cc_final: 0.8675 (tmm) REVERT: c 165 MET cc_start: 0.8939 (tmm) cc_final: 0.8467 (tmm) REVERT: c 179 MET cc_start: 0.8455 (OUTLIER) cc_final: 0.7917 (mpp) REVERT: c 212 MET cc_start: 0.9040 (tmm) cc_final: 0.8182 (tmm) REVERT: c 240 TYR cc_start: 0.8738 (OUTLIER) cc_final: 0.8062 (t80) REVERT: d 165 MET cc_start: 0.8946 (tmm) cc_final: 0.8262 (tmm) REVERT: d 214 GLN cc_start: 0.9316 (OUTLIER) cc_final: 0.8878 (tm-30) REVERT: d 250 ARG cc_start: 0.7952 (mtm-85) cc_final: 0.7430 (mtm-85) REVERT: e 165 MET cc_start: 0.9123 (OUTLIER) cc_final: 0.8718 (tmm) REVERT: e 214 GLN cc_start: 0.9322 (OUTLIER) cc_final: 0.8970 (tm-30) REVERT: f 135 MET cc_start: 0.8456 (ttm) cc_final: 0.8237 (ttm) REVERT: f 141 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7493 (mm-30) REVERT: f 214 GLN cc_start: 0.9296 (OUTLIER) cc_final: 0.8927 (tm-30) REVERT: f 244 MET cc_start: 0.9153 (mpp) cc_final: 0.8722 (mmp) REVERT: g 93 MET cc_start: 0.8318 (mtt) cc_final: 0.8055 (mtt) REVERT: g 165 MET cc_start: 0.8923 (tmm) cc_final: 0.8227 (tmm) REVERT: g 179 MET cc_start: 0.8516 (OUTLIER) cc_final: 0.8165 (mpp) REVERT: g 212 MET cc_start: 0.9189 (tmm) cc_final: 0.8487 (tmm) REVERT: g 214 GLN cc_start: 0.9334 (OUTLIER) cc_final: 0.9011 (tm-30) REVERT: h 114 GLU cc_start: 0.8599 (tm-30) cc_final: 0.8364 (tm-30) REVERT: h 165 MET cc_start: 0.8810 (tmm) cc_final: 0.8232 (tmm) REVERT: h 214 GLN cc_start: 0.9255 (OUTLIER) cc_final: 0.8839 (tm-30) REVERT: i 165 MET cc_start: 0.8946 (tmm) cc_final: 0.8346 (tmm) REVERT: i 212 MET cc_start: 0.9126 (tmm) cc_final: 0.8360 (tmm) REVERT: i 214 GLN cc_start: 0.9293 (OUTLIER) cc_final: 0.8947 (tm-30) REVERT: j 165 MET cc_start: 0.8995 (tmm) cc_final: 0.7964 (tmm) REVERT: j 179 MET cc_start: 0.8381 (mtt) cc_final: 0.8156 (mtp) REVERT: j 212 MET cc_start: 0.9045 (tmm) cc_final: 0.8186 (tmm) REVERT: j 214 GLN cc_start: 0.9256 (OUTLIER) cc_final: 0.8846 (tm-30) REVERT: j 216 MET cc_start: 0.8687 (ttm) cc_final: 0.8464 (ttm) REVERT: j 240 TYR cc_start: 0.8696 (m-80) cc_final: 0.8315 (t80) REVERT: k 212 MET cc_start: 0.9074 (tmm) cc_final: 0.8353 (tmm) REVERT: k 244 MET cc_start: 0.8926 (mtm) cc_final: 0.8490 (mtm) REVERT: l 93 MET cc_start: 0.8768 (OUTLIER) cc_final: 0.8406 (mtm) REVERT: l 165 MET cc_start: 0.8869 (tmm) cc_final: 0.8243 (tmm) REVERT: l 212 MET cc_start: 0.9297 (tmm) cc_final: 0.8921 (tmm) REVERT: l 214 GLN cc_start: 0.9266 (OUTLIER) cc_final: 0.8829 (tm-30) REVERT: m 30 ASP cc_start: 0.8393 (m-30) cc_final: 0.7973 (m-30) REVERT: m 165 MET cc_start: 0.9043 (tmm) cc_final: 0.8398 (tmm) REVERT: m 212 MET cc_start: 0.9231 (tmm) cc_final: 0.8815 (tmm) REVERT: m 214 GLN cc_start: 0.9226 (OUTLIER) cc_final: 0.8853 (tm-30) REVERT: n 30 ASP cc_start: 0.8229 (m-30) cc_final: 0.7866 (m-30) REVERT: n 165 MET cc_start: 0.9027 (tmm) cc_final: 0.8492 (tmm) REVERT: n 179 MET cc_start: 0.8484 (OUTLIER) cc_final: 0.8070 (mpp) REVERT: n 212 MET cc_start: 0.9264 (tmm) cc_final: 0.8969 (tmm) REVERT: n 214 GLN cc_start: 0.9261 (OUTLIER) cc_final: 0.8918 (tm-30) REVERT: o 165 MET cc_start: 0.8990 (tmm) cc_final: 0.8422 (tmm) REVERT: o 179 MET cc_start: 0.8059 (ptp) cc_final: 0.7649 (ptp) REVERT: o 214 GLN cc_start: 0.9168 (OUTLIER) cc_final: 0.8726 (tm-30) REVERT: p 165 MET cc_start: 0.8991 (OUTLIER) cc_final: 0.8753 (tpt) REVERT: p 212 MET cc_start: 0.9098 (tmm) cc_final: 0.8330 (tmm) REVERT: p 240 TYR cc_start: 0.8518 (m-80) cc_final: 0.8067 (t80) REVERT: q 115 ILE cc_start: 0.9522 (tp) cc_final: 0.9191 (tp) REVERT: q 165 MET cc_start: 0.8961 (tmm) cc_final: 0.8050 (tmm) REVERT: q 179 MET cc_start: 0.8147 (mtt) cc_final: 0.7863 (mpp) REVERT: q 214 GLN cc_start: 0.9324 (OUTLIER) cc_final: 0.8939 (tm-30) REVERT: r 165 MET cc_start: 0.9034 (tmm) cc_final: 0.8068 (tmm) REVERT: r 179 MET cc_start: 0.7912 (ptp) cc_final: 0.7541 (ptp) REVERT: r 214 GLN cc_start: 0.9454 (OUTLIER) cc_final: 0.9102 (tm-30) REVERT: r 216 MET cc_start: 0.9023 (tmm) cc_final: 0.8808 (ttm) REVERT: r 248 MET cc_start: 0.8865 (mmm) cc_final: 0.8546 (mmm) REVERT: s 165 MET cc_start: 0.8716 (tpt) cc_final: 0.8272 (tmm) REVERT: s 179 MET cc_start: 0.7916 (ptp) cc_final: 0.7429 (ptp) REVERT: s 212 MET cc_start: 0.9382 (tmm) cc_final: 0.8821 (tmm) REVERT: t 165 MET cc_start: 0.8713 (tpt) cc_final: 0.8417 (tmm) REVERT: t 192 MET cc_start: 0.7801 (ppp) cc_final: 0.7200 (ptm) REVERT: t 212 MET cc_start: 0.9268 (tmm) cc_final: 0.8844 (tmm) REVERT: u 117 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8305 (mp) REVERT: u 216 MET cc_start: 0.9163 (tmm) cc_final: 0.7932 (tmm) REVERT: v 165 MET cc_start: 0.8879 (tmm) cc_final: 0.8491 (tmm) REVERT: w 128 MET cc_start: 0.8723 (ptm) cc_final: 0.8435 (ptp) REVERT: w 165 MET cc_start: 0.8647 (tpt) cc_final: 0.8259 (tmm) REVERT: w 192 MET cc_start: 0.7703 (OUTLIER) cc_final: 0.6792 (ptp) REVERT: x 94 ASP cc_start: 0.9114 (OUTLIER) cc_final: 0.8895 (t0) REVERT: x 165 MET cc_start: 0.8718 (tpt) cc_final: 0.8264 (tmm) REVERT: x 192 MET cc_start: 0.7963 (ppp) cc_final: 0.7310 (ptt) REVERT: x 216 MET cc_start: 0.9102 (tmm) cc_final: 0.8746 (tmm) REVERT: AA 43 MET cc_start: 0.9380 (mmt) cc_final: 0.9075 (mmt) REVERT: AA 189 MET cc_start: 0.8773 (mpp) cc_final: 0.8499 (mpp) REVERT: AA 216 MET cc_start: 0.8970 (tmm) cc_final: 0.8684 (ttm) REVERT: AB 165 MET cc_start: 0.8516 (tpp) cc_final: 0.8252 (tpt) REVERT: AB 214 GLN cc_start: 0.9311 (OUTLIER) cc_final: 0.9109 (tm-30) REVERT: AB 232 ASP cc_start: 0.8004 (p0) cc_final: 0.7697 (p0) REVERT: AC 165 MET cc_start: 0.8662 (tpp) cc_final: 0.8348 (tpp) REVERT: AC 214 GLN cc_start: 0.9281 (OUTLIER) cc_final: 0.8987 (tm-30) REVERT: AD 214 GLN cc_start: 0.9318 (OUTLIER) cc_final: 0.9037 (tm-30) REVERT: AD 232 ASP cc_start: 0.7472 (p0) cc_final: 0.7088 (p0) REVERT: AE 214 GLN cc_start: 0.9366 (OUTLIER) cc_final: 0.9089 (tm-30) REVERT: AF 176 GLU cc_start: 0.8800 (OUTLIER) cc_final: 0.8172 (tp30) REVERT: AF 192 MET cc_start: 0.7823 (ppp) cc_final: 0.7145 (ptm) REVERT: AF 214 GLN cc_start: 0.9297 (OUTLIER) cc_final: 0.9025 (tm-30) REVERT: AF 216 MET cc_start: 0.8804 (tpp) cc_final: 0.8412 (ttm) REVERT: AF 232 ASP cc_start: 0.7504 (p0) cc_final: 0.7119 (p0) REVERT: AH 124 LEU cc_start: 0.9128 (mp) cc_final: 0.8886 (mp) REVERT: AH 128 MET cc_start: 0.8586 (ptm) cc_final: 0.8355 (ptm) REVERT: AH 165 MET cc_start: 0.8626 (tmm) cc_final: 0.8295 (tmm) REVERT: AH 214 GLN cc_start: 0.9301 (OUTLIER) cc_final: 0.8933 (tm-30) REVERT: AI 165 MET cc_start: 0.8983 (tpp) cc_final: 0.8630 (tpt) REVERT: AI 179 MET cc_start: 0.8303 (mtt) cc_final: 0.7941 (mtm) REVERT: AI 244 MET cc_start: 0.9049 (mpp) cc_final: 0.8661 (mmp) REVERT: AJ 93 MET cc_start: 0.8403 (tpp) cc_final: 0.8025 (mtt) REVERT: AJ 141 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7817 (mm-30) REVERT: AJ 165 MET cc_start: 0.8980 (tmm) cc_final: 0.8383 (tmm) REVERT: AJ 212 MET cc_start: 0.9019 (tmm) cc_final: 0.8403 (tmm) REVERT: AJ 214 GLN cc_start: 0.9288 (OUTLIER) cc_final: 0.8971 (tm-30) REVERT: AJ 244 MET cc_start: 0.9126 (mpp) cc_final: 0.8254 (mpp) REVERT: AK 165 MET cc_start: 0.9111 (tmm) cc_final: 0.8440 (tmm) REVERT: AK 179 MET cc_start: 0.8403 (mtm) cc_final: 0.8202 (mtm) REVERT: AK 214 GLN cc_start: 0.9283 (OUTLIER) cc_final: 0.8917 (tm-30) REVERT: AL 43 MET cc_start: 0.9566 (mmt) cc_final: 0.9361 (mmm) REVERT: AL 135 MET cc_start: 0.8630 (mtp) cc_final: 0.8324 (ttm) REVERT: AL 214 GLN cc_start: 0.9358 (OUTLIER) cc_final: 0.8975 (tm-30) REVERT: AM 179 MET cc_start: 0.8535 (mtm) cc_final: 0.8258 (mtm) REVERT: AM 214 GLN cc_start: 0.9219 (OUTLIER) cc_final: 0.8879 (tm-30) REVERT: AN 30 ASP cc_start: 0.8257 (m-30) cc_final: 0.7806 (m-30) REVERT: AN 165 MET cc_start: 0.9062 (tmm) cc_final: 0.8541 (tmm) REVERT: AN 212 MET cc_start: 0.9038 (tmm) cc_final: 0.8587 (tmm) REVERT: AN 214 GLN cc_start: 0.9285 (OUTLIER) cc_final: 0.8952 (tm-30) REVERT: AO 165 MET cc_start: 0.8961 (tmm) cc_final: 0.8035 (tmm) REVERT: AO 212 MET cc_start: 0.9028 (tmm) cc_final: 0.8689 (tmm) REVERT: AO 214 GLN cc_start: 0.9293 (OUTLIER) cc_final: 0.8885 (tm-30) REVERT: AO 240 TYR cc_start: 0.8765 (m-80) cc_final: 0.8454 (t80) REVERT: AP 165 MET cc_start: 0.9020 (tmm) cc_final: 0.8423 (tmm) REVERT: AP 212 MET cc_start: 0.9078 (tmm) cc_final: 0.8686 (tmm) REVERT: AP 214 GLN cc_start: 0.9311 (OUTLIER) cc_final: 0.8891 (tm-30) REVERT: AQ 165 MET cc_start: 0.9224 (tmm) cc_final: 0.8635 (tmm) REVERT: AQ 179 MET cc_start: 0.8695 (mtm) cc_final: 0.8479 (mtm) REVERT: AQ 212 MET cc_start: 0.9159 (tmm) cc_final: 0.8367 (tmm) REVERT: AQ 214 GLN cc_start: 0.9305 (OUTLIER) cc_final: 0.9042 (tm-30) REVERT: AR 165 MET cc_start: 0.9164 (tmm) cc_final: 0.8332 (tmm) REVERT: AR 179 MET cc_start: 0.8495 (mtm) cc_final: 0.8249 (mpp) REVERT: AR 192 MET cc_start: 0.8125 (ppp) cc_final: 0.7438 (ppp) REVERT: AR 212 MET cc_start: 0.9236 (tmm) cc_final: 0.8824 (tmm) REVERT: AR 214 GLN cc_start: 0.9294 (OUTLIER) cc_final: 0.8985 (tm-30) outliers start: 415 outliers final: 267 residues processed: 2043 average time/residue: 1.1719 time to fit residues: 4386.8795 Evaluate side-chains 2013 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1674 time to evaluate : 13.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 179 MET Chi-restraints excluded: chain A residue 214 GLN Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 139 THR Chi-restraints excluded: chain B residue 173 ILE Chi-restraints excluded: chain B residue 217 ARG Chi-restraints excluded: chain C residue 38 ASP Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain D residue 108 THR Chi-restraints excluded: chain D residue 179 MET Chi-restraints excluded: chain E residue 36 ASN Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 108 THR Chi-restraints excluded: chain E residue 212 MET Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 108 THR Chi-restraints excluded: chain F residue 214 GLN Chi-restraints excluded: chain G residue 9 THR Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain G residue 214 GLN Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 240 TYR Chi-restraints excluded: chain I residue 9 THR Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 179 MET Chi-restraints excluded: chain I residue 214 GLN Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain J residue 9 THR Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 179 MET Chi-restraints excluded: chain J residue 214 GLN Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 97 VAL Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 214 GLN Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 179 MET Chi-restraints excluded: chain N residue 214 GLN Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 108 THR Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 128 MET Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 97 VAL Chi-restraints excluded: chain R residue 217 ARG Chi-restraints excluded: chain R residue 218 THR Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 135 MET Chi-restraints excluded: chain T residue 3 LEU Chi-restraints excluded: chain T residue 9 THR Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain T residue 212 MET Chi-restraints excluded: chain U residue 3 LEU Chi-restraints excluded: chain U residue 9 THR Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 97 VAL Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 146 LEU Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 116 SER Chi-restraints excluded: chain V residue 128 MET Chi-restraints excluded: chain V residue 216 MET Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 20 LEU Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 66 LEU Chi-restraints excluded: chain W residue 97 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 20 LEU Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 20 LEU Chi-restraints excluded: chain Y residue 31 VAL Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 97 VAL Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 139 THR Chi-restraints excluded: chain Y residue 217 ARG Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 31 VAL Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain Z residue 65 THR Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 135 MET Chi-restraints excluded: chain Z residue 146 LEU Chi-restraints excluded: chain Z residue 217 ARG Chi-restraints excluded: chain 0 residue 9 THR Chi-restraints excluded: chain 0 residue 24 ILE Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 103 LEU Chi-restraints excluded: chain 0 residue 135 MET Chi-restraints excluded: chain 0 residue 179 MET Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 172 LEU Chi-restraints excluded: chain 1 residue 187 LYS Chi-restraints excluded: chain 1 residue 217 ARG Chi-restraints excluded: chain 2 residue 20 LEU Chi-restraints excluded: chain 2 residue 51 ILE Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 2 residue 103 LEU Chi-restraints excluded: chain 2 residue 234 LEU Chi-restraints excluded: chain 3 residue 31 VAL Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 108 THR Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 4 residue 217 ARG Chi-restraints excluded: chain 5 residue 31 VAL Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 103 LEU Chi-restraints excluded: chain 5 residue 108 THR Chi-restraints excluded: chain 5 residue 146 LEU Chi-restraints excluded: chain 6 residue 38 ASP Chi-restraints excluded: chain 6 residue 65 THR Chi-restraints excluded: chain 6 residue 66 LEU Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 6 residue 212 MET Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 38 ASP Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 8 residue 103 LEU Chi-restraints excluded: chain 9 residue 97 VAL Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain 9 residue 212 MET Chi-restraints excluded: chain a residue 93 MET Chi-restraints excluded: chain a residue 214 GLN Chi-restraints excluded: chain b residue 93 MET Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain c residue 108 THR Chi-restraints excluded: chain c residue 135 MET Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain c residue 179 MET Chi-restraints excluded: chain c residue 240 TYR Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain d residue 97 VAL Chi-restraints excluded: chain d residue 135 MET Chi-restraints excluded: chain d residue 214 GLN Chi-restraints excluded: chain d residue 216 MET Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 165 MET Chi-restraints excluded: chain e residue 214 GLN Chi-restraints excluded: chain f residue 108 THR Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 141 GLU Chi-restraints excluded: chain f residue 214 GLN Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 97 VAL Chi-restraints excluded: chain g residue 108 THR Chi-restraints excluded: chain g residue 173 ILE Chi-restraints excluded: chain g residue 179 MET Chi-restraints excluded: chain g residue 214 GLN Chi-restraints excluded: chain g residue 237 LEU Chi-restraints excluded: chain h residue 214 GLN Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain i residue 9 THR Chi-restraints excluded: chain i residue 214 GLN Chi-restraints excluded: chain j residue 9 THR Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 108 THR Chi-restraints excluded: chain j residue 214 GLN Chi-restraints excluded: chain k residue 52 LEU Chi-restraints excluded: chain k residue 97 VAL Chi-restraints excluded: chain k residue 108 THR Chi-restraints excluded: chain k residue 216 MET Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain l residue 135 MET Chi-restraints excluded: chain l residue 179 MET Chi-restraints excluded: chain l residue 214 GLN Chi-restraints excluded: chain m residue 108 THR Chi-restraints excluded: chain m residue 135 MET Chi-restraints excluded: chain m residue 214 GLN Chi-restraints excluded: chain n residue 179 MET Chi-restraints excluded: chain n residue 214 GLN Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 192 MET Chi-restraints excluded: chain o residue 214 GLN Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain p residue 165 MET Chi-restraints excluded: chain p residue 192 MET Chi-restraints excluded: chain q residue 9 THR Chi-restraints excluded: chain q residue 97 VAL Chi-restraints excluded: chain q residue 214 GLN Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain r residue 214 GLN Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain s residue 219 ILE Chi-restraints excluded: chain t residue 7 VAL Chi-restraints excluded: chain t residue 9 THR Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain t residue 216 MET Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 117 LEU Chi-restraints excluded: chain u residue 139 THR Chi-restraints excluded: chain v residue 7 VAL Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 52 LEU Chi-restraints excluded: chain w residue 97 VAL Chi-restraints excluded: chain w residue 139 THR Chi-restraints excluded: chain w residue 192 MET Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 9 THR Chi-restraints excluded: chain x residue 15 ILE Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 94 ASP Chi-restraints excluded: chain x residue 139 THR Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 23 GLU Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 139 THR Chi-restraints excluded: chain y residue 179 MET Chi-restraints excluded: chain y residue 219 ILE Chi-restraints excluded: chain y residue 237 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 97 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 97 VAL Chi-restraints excluded: chain AA residue 139 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 97 VAL Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AB residue 214 GLN Chi-restraints excluded: chain AC residue 7 VAL Chi-restraints excluded: chain AC residue 9 THR Chi-restraints excluded: chain AC residue 97 VAL Chi-restraints excluded: chain AC residue 139 THR Chi-restraints excluded: chain AC residue 214 GLN Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 84 LEU Chi-restraints excluded: chain AD residue 97 VAL Chi-restraints excluded: chain AD residue 139 THR Chi-restraints excluded: chain AD residue 214 GLN Chi-restraints excluded: chain AD residue 237 LEU Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AE residue 139 THR Chi-restraints excluded: chain AE residue 214 GLN Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AF residue 176 GLU Chi-restraints excluded: chain AF residue 214 GLN Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 37 THR Chi-restraints excluded: chain AG residue 150 THR Chi-restraints excluded: chain AG residue 192 MET Chi-restraints excluded: chain AH residue 3 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 35 LYS Chi-restraints excluded: chain AH residue 37 THR Chi-restraints excluded: chain AH residue 214 GLN Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 37 THR Chi-restraints excluded: chain AI residue 117 LEU Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AI residue 237 LEU Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 14 ILE Chi-restraints excluded: chain AJ residue 37 THR Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AJ residue 141 GLU Chi-restraints excluded: chain AJ residue 214 GLN Chi-restraints excluded: chain AK residue 37 THR Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 214 GLN Chi-restraints excluded: chain AK residue 237 LEU Chi-restraints excluded: chain AL residue 3 LEU Chi-restraints excluded: chain AL residue 9 THR Chi-restraints excluded: chain AL residue 14 ILE Chi-restraints excluded: chain AL residue 214 GLN Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 59 ILE Chi-restraints excluded: chain AM residue 97 VAL Chi-restraints excluded: chain AM residue 128 MET Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AM residue 150 THR Chi-restraints excluded: chain AM residue 214 GLN Chi-restraints excluded: chain AM residue 237 LEU Chi-restraints excluded: chain AN residue 214 GLN Chi-restraints excluded: chain AO residue 214 GLN Chi-restraints excluded: chain AP residue 97 VAL Chi-restraints excluded: chain AP residue 214 GLN Chi-restraints excluded: chain AQ residue 37 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AQ residue 214 GLN Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 214 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1192 optimal weight: 1.9990 chunk 769 optimal weight: 0.8980 chunk 1151 optimal weight: 3.9990 chunk 580 optimal weight: 5.9990 chunk 378 optimal weight: 0.8980 chunk 373 optimal weight: 8.9990 chunk 1225 optimal weight: 2.9990 chunk 1313 optimal weight: 0.7980 chunk 953 optimal weight: 20.0000 chunk 179 optimal weight: 8.9990 chunk 1515 optimal weight: 6.9990 overall best weight: 1.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 247 GLN ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 162 HIS ** 2 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 82 ASN ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 36 ASN ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 222 HIS ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 36 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8294 moved from start: 1.0617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 156960 Z= 0.173 Angle : 0.573 14.147 211360 Z= 0.287 Chirality : 0.035 0.211 24480 Planarity : 0.003 0.049 27280 Dihedral : 3.470 18.224 21680 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 12.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.94 % Favored : 96.06 % Rotamer: Outliers : 1.92 % Allowed : 18.39 % Favored : 79.69 % 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: 2.44 (0.06), residues: 19920 helix: 2.17 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.80 (0.11), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.000 TRP 3 45 HIS 0.005 0.001 HISAM 110 PHE 0.043 0.001 PHE M 62 TYR 0.013 0.001 TYR Y 132 ARG 0.006 0.000 ARG d 250 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2151 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 1829 time to evaluate : 13.826 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: A 165 MET cc_start: 0.8869 (tmm) cc_final: 0.8285 (tmm) REVERT: A 179 MET cc_start: 0.8552 (OUTLIER) cc_final: 0.7978 (mpp) REVERT: A 212 MET cc_start: 0.9153 (tmm) cc_final: 0.8798 (tmm) REVERT: A 214 GLN cc_start: 0.9385 (OUTLIER) cc_final: 0.8950 (tm-30) REVERT: B 124 LEU cc_start: 0.9245 (mm) cc_final: 0.9012 (mp) REVERT: B 165 MET cc_start: 0.8930 (tmm) cc_final: 0.8547 (tmm) REVERT: B 179 MET cc_start: 0.8333 (mpp) cc_final: 0.7843 (mpp) REVERT: B 217 ARG cc_start: 0.8680 (OUTLIER) cc_final: 0.7509 (tmt170) REVERT: C 30 ASP cc_start: 0.8791 (t0) cc_final: 0.8425 (t0) REVERT: C 192 MET cc_start: 0.7551 (ppp) cc_final: 0.6507 (ptm) REVERT: D 165 MET cc_start: 0.9197 (tmm) cc_final: 0.8254 (tmm) REVERT: D 179 MET cc_start: 0.8586 (OUTLIER) cc_final: 0.8226 (mpp) REVERT: D 212 MET cc_start: 0.8882 (tmm) cc_final: 0.8222 (tmm) REVERT: E 165 MET cc_start: 0.8969 (tmm) cc_final: 0.8623 (tmm) REVERT: E 212 MET cc_start: 0.9121 (ppp) cc_final: 0.8720 (tmm) REVERT: F 212 MET cc_start: 0.9054 (tmm) cc_final: 0.8575 (tmm) REVERT: F 214 GLN cc_start: 0.9330 (OUTLIER) cc_final: 0.8934 (tm-30) REVERT: G 165 MET cc_start: 0.9006 (tmm) cc_final: 0.8301 (tmm) REVERT: G 212 MET cc_start: 0.9073 (tmm) cc_final: 0.8647 (tmm) REVERT: G 214 GLN cc_start: 0.9312 (OUTLIER) cc_final: 0.8866 (tm-30) REVERT: H 165 MET cc_start: 0.9080 (tmm) cc_final: 0.7966 (tmm) REVERT: H 179 MET cc_start: 0.8585 (mtm) cc_final: 0.8291 (mtm) REVERT: H 212 MET cc_start: 0.8905 (tmm) cc_final: 0.8217 (tmm) REVERT: H 240 TYR cc_start: 0.8616 (OUTLIER) cc_final: 0.7284 (t80) REVERT: I 179 MET cc_start: 0.8499 (OUTLIER) cc_final: 0.8062 (mpp) REVERT: I 214 GLN cc_start: 0.9427 (OUTLIER) cc_final: 0.9170 (pp30) REVERT: I 240 TYR cc_start: 0.8593 (m-80) cc_final: 0.8299 (t80) REVERT: J 179 MET cc_start: 0.8417 (OUTLIER) cc_final: 0.7990 (mpp) REVERT: J 212 MET cc_start: 0.9103 (tmm) cc_final: 0.8665 (tmm) REVERT: J 214 GLN cc_start: 0.9137 (OUTLIER) cc_final: 0.8823 (tm-30) REVERT: K 30 ASP cc_start: 0.8248 (m-30) cc_final: 0.7857 (m-30) REVERT: K 52 LEU cc_start: 0.8824 (OUTLIER) cc_final: 0.8602 (mm) REVERT: K 165 MET cc_start: 0.8869 (tmm) cc_final: 0.8392 (tmm) REVERT: K 214 GLN cc_start: 0.9362 (OUTLIER) cc_final: 0.9083 (tm-30) REVERT: L 128 MET cc_start: 0.8185 (ptm) cc_final: 0.7678 (ptp) REVERT: L 179 MET cc_start: 0.8457 (mtt) cc_final: 0.8164 (mpp) REVERT: M 203 MET cc_start: 0.8835 (tmm) cc_final: 0.8634 (tmm) REVERT: N 179 MET cc_start: 0.8461 (OUTLIER) cc_final: 0.8226 (mpp) REVERT: O 84 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.9022 (mt) REVERT: O 165 MET cc_start: 0.8794 (tmm) cc_final: 0.8214 (tmm) REVERT: O 179 MET cc_start: 0.7924 (ptp) cc_final: 0.7623 (ptp) REVERT: O 214 GLN cc_start: 0.9426 (OUTLIER) cc_final: 0.9048 (tm-30) REVERT: P 192 MET cc_start: 0.6597 (ppp) cc_final: 0.6315 (ppp) REVERT: R 203 MET cc_start: 0.9037 (mmm) cc_final: 0.8793 (mmm) REVERT: S 128 MET cc_start: 0.8482 (tpp) cc_final: 0.8170 (tpp) REVERT: T 115 ILE cc_start: 0.9530 (tp) cc_final: 0.9141 (tp) REVERT: T 187 LYS cc_start: 0.9093 (pptt) cc_final: 0.8771 (pptt) REVERT: T 212 MET cc_start: 0.9122 (ppp) cc_final: 0.8795 (tmm) REVERT: U 29 GLU cc_start: 0.8489 (mm-30) cc_final: 0.8245 (mm-30) REVERT: U 128 MET cc_start: 0.8688 (tpp) cc_final: 0.8332 (tpp) REVERT: U 187 LYS cc_start: 0.8968 (pptt) cc_final: 0.8686 (pptt) REVERT: U 212 MET cc_start: 0.9187 (OUTLIER) cc_final: 0.8724 (tmm) REVERT: U 219 ILE cc_start: 0.8795 (OUTLIER) cc_final: 0.8505 (mm) REVERT: U 251 PHE cc_start: 0.6000 (p90) cc_final: 0.5414 (t80) REVERT: V 165 MET cc_start: 0.8644 (tmm) cc_final: 0.8272 (tmm) REVERT: V 192 MET cc_start: 0.5886 (ppp) cc_final: 0.5586 (ppp) REVERT: V 212 MET cc_start: 0.9011 (ppp) cc_final: 0.8800 (tmm) REVERT: W 128 MET cc_start: 0.8806 (mmm) cc_final: 0.8350 (tpp) REVERT: W 165 MET cc_start: 0.8819 (tmm) cc_final: 0.8464 (tmm) REVERT: W 187 LYS cc_start: 0.9022 (pttm) cc_final: 0.8331 (mmtt) REVERT: W 192 MET cc_start: 0.5732 (ppp) cc_final: 0.4954 (ppp) REVERT: W 212 MET cc_start: 0.8572 (ppp) cc_final: 0.8196 (tmm) REVERT: W 244 MET cc_start: 0.7737 (mmp) cc_final: 0.7512 (mmm) REVERT: X 30 ASP cc_start: 0.8143 (m-30) cc_final: 0.7824 (m-30) REVERT: X 128 MET cc_start: 0.8916 (mmm) cc_final: 0.8388 (ttm) REVERT: X 179 MET cc_start: 0.8317 (mmt) cc_final: 0.7980 (mpp) REVERT: X 192 MET cc_start: 0.4155 (ppp) cc_final: 0.3433 (ppp) REVERT: Y 212 MET cc_start: 0.9012 (ppp) cc_final: 0.8598 (tmm) REVERT: Z 165 MET cc_start: 0.9034 (tmm) cc_final: 0.8478 (tmm) REVERT: Z 192 MET cc_start: 0.6556 (ppp) cc_final: 0.6273 (ppp) REVERT: Z 212 MET cc_start: 0.9062 (ppp) cc_final: 0.8733 (tmm) REVERT: Z 244 MET cc_start: 0.8282 (mmt) cc_final: 0.7896 (mmp) REVERT: 0 30 ASP cc_start: 0.8591 (m-30) cc_final: 0.8329 (m-30) REVERT: 0 128 MET cc_start: 0.8720 (tmm) cc_final: 0.8409 (tpt) REVERT: 0 179 MET cc_start: 0.8489 (OUTLIER) cc_final: 0.8120 (mpp) REVERT: 0 192 MET cc_start: 0.6245 (ppp) cc_final: 0.5964 (ppp) REVERT: 0 212 MET cc_start: 0.9154 (ppp) cc_final: 0.8822 (tmm) REVERT: 1 179 MET cc_start: 0.8166 (mtt) cc_final: 0.7751 (mpp) REVERT: 1 189 MET cc_start: 0.7803 (mtt) cc_final: 0.7355 (mtt) REVERT: 1 212 MET cc_start: 0.9208 (ppp) cc_final: 0.8872 (tmm) REVERT: 2 165 MET cc_start: 0.9300 (tmm) cc_final: 0.8878 (tmm) REVERT: 2 187 LYS cc_start: 0.8942 (pptt) cc_final: 0.8689 (pptt) REVERT: 2 244 MET cc_start: 0.8071 (tpp) cc_final: 0.7756 (tpt) REVERT: 3 30 ASP cc_start: 0.8341 (m-30) cc_final: 0.7851 (m-30) REVERT: 3 128 MET cc_start: 0.8873 (mmm) cc_final: 0.8515 (tpp) REVERT: 3 165 MET cc_start: 0.8544 (OUTLIER) cc_final: 0.7985 (tmm) REVERT: 3 212 MET cc_start: 0.9162 (ppp) cc_final: 0.8780 (tmm) REVERT: 3 251 PHE cc_start: 0.7194 (p90) cc_final: 0.6802 (t80) REVERT: 4 30 ASP cc_start: 0.7968 (m-30) cc_final: 0.7567 (m-30) REVERT: 4 165 MET cc_start: 0.9215 (tmm) cc_final: 0.8326 (tmm) REVERT: 4 189 MET cc_start: 0.8278 (mtt) cc_final: 0.8001 (mtt) REVERT: 4 192 MET cc_start: 0.7441 (ppp) cc_final: 0.7205 (ppp) REVERT: 4 212 MET cc_start: 0.9139 (ppp) cc_final: 0.8849 (tmm) REVERT: 4 244 MET cc_start: 0.9011 (mmt) cc_final: 0.8666 (mmt) REVERT: 5 189 MET cc_start: 0.8334 (mtt) cc_final: 0.8010 (mtt) REVERT: 6 165 MET cc_start: 0.8762 (tmm) cc_final: 0.8408 (tmm) REVERT: 6 212 MET cc_start: 0.9217 (ppp) cc_final: 0.8750 (tmm) REVERT: 7 30 ASP cc_start: 0.8731 (m-30) cc_final: 0.8400 (m-30) REVERT: 7 165 MET cc_start: 0.8624 (OUTLIER) cc_final: 0.8111 (tmm) REVERT: 7 189 MET cc_start: 0.8343 (mtt) cc_final: 0.7918 (mtt) REVERT: 7 212 MET cc_start: 0.9171 (ppp) cc_final: 0.8742 (tmm) REVERT: 7 244 MET cc_start: 0.9077 (mmt) cc_final: 0.8757 (mmp) REVERT: 8 165 MET cc_start: 0.9038 (tmm) cc_final: 0.8607 (tmm) REVERT: 8 212 MET cc_start: 0.9153 (tmm) cc_final: 0.8727 (tmm) REVERT: 9 43 MET cc_start: 0.9538 (mmm) cc_final: 0.9300 (mmt) REVERT: 9 135 MET cc_start: 0.8309 (ttm) cc_final: 0.8107 (ttm) REVERT: 9 165 MET cc_start: 0.8677 (OUTLIER) cc_final: 0.8192 (tmm) REVERT: 9 212 MET cc_start: 0.9214 (OUTLIER) cc_final: 0.8934 (tmm) REVERT: a 165 MET cc_start: 0.8550 (tmm) cc_final: 0.8068 (tmm) REVERT: a 214 GLN cc_start: 0.9285 (OUTLIER) cc_final: 0.8786 (tm-30) REVERT: b 212 MET cc_start: 0.9222 (tmm) cc_final: 0.8735 (tmm) REVERT: c 30 ASP cc_start: 0.8594 (m-30) cc_final: 0.8111 (m-30) REVERT: c 165 MET cc_start: 0.8871 (tmm) cc_final: 0.8494 (tmm) REVERT: c 179 MET cc_start: 0.8488 (OUTLIER) cc_final: 0.7917 (mpp) REVERT: c 212 MET cc_start: 0.9021 (tmm) cc_final: 0.8151 (tmm) REVERT: d 165 MET cc_start: 0.8892 (tmm) cc_final: 0.8249 (tmm) REVERT: d 214 GLN cc_start: 0.9301 (OUTLIER) cc_final: 0.8863 (tm-30) REVERT: d 250 ARG cc_start: 0.7981 (mtm-85) cc_final: 0.7672 (mmm-85) REVERT: e 165 MET cc_start: 0.9155 (OUTLIER) cc_final: 0.8723 (tmm) REVERT: e 214 GLN cc_start: 0.9262 (OUTLIER) cc_final: 0.8890 (tm-30) REVERT: e 244 MET cc_start: 0.9170 (mpp) cc_final: 0.8734 (mmp) REVERT: f 141 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7552 (mp0) REVERT: f 165 MET cc_start: 0.8986 (tpp) cc_final: 0.8623 (tpp) REVERT: f 179 MET cc_start: 0.8475 (mtm) cc_final: 0.8063 (mpp) REVERT: f 214 GLN cc_start: 0.9276 (OUTLIER) cc_final: 0.8930 (tm-30) REVERT: f 244 MET cc_start: 0.9174 (mpp) cc_final: 0.8790 (mmp) REVERT: g 93 MET cc_start: 0.8210 (mtt) cc_final: 0.7981 (mtt) REVERT: g 165 MET cc_start: 0.8856 (tmm) cc_final: 0.8208 (tmm) REVERT: g 179 MET cc_start: 0.8471 (OUTLIER) cc_final: 0.8216 (mpp) REVERT: g 212 MET cc_start: 0.9131 (tmm) cc_final: 0.8432 (tmm) REVERT: g 214 GLN cc_start: 0.9314 (OUTLIER) cc_final: 0.9002 (tm-30) REVERT: h 165 MET cc_start: 0.8754 (tmm) cc_final: 0.8248 (tmm) REVERT: h 214 GLN cc_start: 0.9232 (OUTLIER) cc_final: 0.8824 (tm-30) REVERT: h 237 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8106 (tt) REVERT: i 165 MET cc_start: 0.8905 (tmm) cc_final: 0.8501 (tmm) REVERT: i 212 MET cc_start: 0.9093 (tmm) cc_final: 0.8411 (tmm) REVERT: i 214 GLN cc_start: 0.9257 (OUTLIER) cc_final: 0.8923 (tm-30) REVERT: j 165 MET cc_start: 0.9017 (tmm) cc_final: 0.8049 (tmm) REVERT: j 179 MET cc_start: 0.8414 (mtt) cc_final: 0.8172 (mtp) REVERT: j 212 MET cc_start: 0.9006 (tmm) cc_final: 0.8223 (tmm) REVERT: j 214 GLN cc_start: 0.9184 (OUTLIER) cc_final: 0.8808 (tm-30) REVERT: j 240 TYR cc_start: 0.8628 (m-80) cc_final: 0.8425 (t80) REVERT: j 244 MET cc_start: 0.8781 (mtm) cc_final: 0.8494 (mtm) REVERT: k 212 MET cc_start: 0.9044 (tmm) cc_final: 0.8329 (tmm) REVERT: k 214 GLN cc_start: 0.9277 (OUTLIER) cc_final: 0.8865 (tm-30) REVERT: k 244 MET cc_start: 0.8859 (mtm) cc_final: 0.8403 (mtm) REVERT: l 93 MET cc_start: 0.8738 (OUTLIER) cc_final: 0.8420 (mtm) REVERT: l 165 MET cc_start: 0.8819 (tmm) cc_final: 0.8302 (tmm) REVERT: l 212 MET cc_start: 0.9292 (tmm) cc_final: 0.8937 (tmm) REVERT: l 214 GLN cc_start: 0.9255 (OUTLIER) cc_final: 0.8834 (tm-30) REVERT: m 30 ASP cc_start: 0.8388 (m-30) cc_final: 0.7966 (m-30) REVERT: m 165 MET cc_start: 0.8990 (tmm) cc_final: 0.8465 (tmm) REVERT: m 212 MET cc_start: 0.9192 (tmm) cc_final: 0.8824 (tmm) REVERT: m 214 GLN cc_start: 0.9187 (OUTLIER) cc_final: 0.8820 (tm-30) REVERT: n 30 ASP cc_start: 0.8178 (m-30) cc_final: 0.7838 (m-30) REVERT: n 165 MET cc_start: 0.9015 (tmm) cc_final: 0.8610 (tmm) REVERT: n 179 MET cc_start: 0.8486 (OUTLIER) cc_final: 0.8069 (mpp) REVERT: n 212 MET cc_start: 0.9213 (tmm) cc_final: 0.8929 (tmm) REVERT: o 165 MET cc_start: 0.8939 (tmm) cc_final: 0.8382 (tmm) REVERT: o 179 MET cc_start: 0.8072 (ptp) cc_final: 0.7674 (ptp) REVERT: o 214 GLN cc_start: 0.9090 (OUTLIER) cc_final: 0.8640 (tm-30) REVERT: p 212 MET cc_start: 0.9088 (tmm) cc_final: 0.8469 (tmm) REVERT: p 240 TYR cc_start: 0.8443 (m-80) cc_final: 0.8116 (t80) REVERT: q 84 LEU cc_start: 0.9404 (mt) cc_final: 0.9203 (mt) REVERT: q 115 ILE cc_start: 0.9439 (tp) cc_final: 0.9058 (tp) REVERT: q 165 MET cc_start: 0.8920 (tmm) cc_final: 0.7976 (tmm) REVERT: q 179 MET cc_start: 0.8165 (mtt) cc_final: 0.7810 (mpp) REVERT: r 93 MET cc_start: 0.8491 (mtm) cc_final: 0.8050 (mtm) REVERT: r 165 MET cc_start: 0.9008 (tmm) cc_final: 0.8057 (tmm) REVERT: r 179 MET cc_start: 0.7952 (ptp) cc_final: 0.7459 (ptp) REVERT: r 216 MET cc_start: 0.9009 (tmm) cc_final: 0.8709 (ttm) REVERT: s 165 MET cc_start: 0.8534 (tpt) cc_final: 0.8182 (tmm) REVERT: s 179 MET cc_start: 0.7950 (ptp) cc_final: 0.7465 (ptp) REVERT: s 212 MET cc_start: 0.9352 (tmm) cc_final: 0.8892 (tmm) REVERT: t 115 ILE cc_start: 0.9485 (tp) cc_final: 0.9221 (tp) REVERT: t 192 MET cc_start: 0.7765 (ppp) cc_final: 0.6855 (ptt) REVERT: t 212 MET cc_start: 0.9235 (tmm) cc_final: 0.8812 (tmm) REVERT: v 165 MET cc_start: 0.8875 (tmm) cc_final: 0.8435 (tmm) REVERT: w 128 MET cc_start: 0.8671 (ptm) cc_final: 0.8421 (ptp) REVERT: w 165 MET cc_start: 0.8570 (tpt) cc_final: 0.8298 (tmm) REVERT: w 192 MET cc_start: 0.7630 (ppp) cc_final: 0.7046 (ptm) REVERT: x 94 ASP cc_start: 0.9103 (OUTLIER) cc_final: 0.8874 (t0) REVERT: x 192 MET cc_start: 0.7981 (ppp) cc_final: 0.7282 (ptt) REVERT: y 216 MET cc_start: 0.9170 (tmm) cc_final: 0.8772 (tmm) REVERT: AA 189 MET cc_start: 0.8899 (mpp) cc_final: 0.8617 (mpp) REVERT: AA 216 MET cc_start: 0.8957 (tmm) cc_final: 0.8703 (ttm) REVERT: AB 216 MET cc_start: 0.8805 (tpp) cc_final: 0.8528 (tmm) REVERT: AB 232 ASP cc_start: 0.7969 (p0) cc_final: 0.7696 (p0) REVERT: AC 165 MET cc_start: 0.8666 (tpp) cc_final: 0.8328 (tpp) REVERT: AD 43 MET cc_start: 0.9085 (mmm) cc_final: 0.8835 (mtp) REVERT: AD 189 MET cc_start: 0.8972 (mpp) cc_final: 0.8587 (mpp) REVERT: AF 176 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8129 (tp30) REVERT: AF 192 MET cc_start: 0.7745 (ppp) cc_final: 0.7106 (ptm) REVERT: AF 214 GLN cc_start: 0.9264 (OUTLIER) cc_final: 0.9034 (tm-30) REVERT: AF 216 MET cc_start: 0.8844 (tpp) cc_final: 0.8513 (ttm) REVERT: AF 232 ASP cc_start: 0.7516 (p0) cc_final: 0.7148 (p0) REVERT: AH 124 LEU cc_start: 0.9088 (mp) cc_final: 0.8753 (mp) REVERT: AH 128 MET cc_start: 0.8523 (ptm) cc_final: 0.8183 (ptm) REVERT: AH 165 MET cc_start: 0.8633 (tmm) cc_final: 0.8302 (tmm) REVERT: AH 214 GLN cc_start: 0.9238 (OUTLIER) cc_final: 0.8855 (tm-30) REVERT: AI 165 MET cc_start: 0.8964 (tpp) cc_final: 0.8632 (tpt) REVERT: AI 179 MET cc_start: 0.8147 (mtt) cc_final: 0.7910 (mtm) REVERT: AI 244 MET cc_start: 0.9010 (mpp) cc_final: 0.8628 (mmp) REVERT: AJ 93 MET cc_start: 0.8365 (tpp) cc_final: 0.8075 (mtt) REVERT: AJ 165 MET cc_start: 0.8970 (tmm) cc_final: 0.8341 (tmm) REVERT: AJ 212 MET cc_start: 0.9053 (tmm) cc_final: 0.8406 (tmm) REVERT: AJ 214 GLN cc_start: 0.9186 (OUTLIER) cc_final: 0.8873 (tm-30) REVERT: AJ 216 MET cc_start: 0.8749 (ttt) cc_final: 0.8335 (ttm) REVERT: AJ 244 MET cc_start: 0.9093 (mpp) cc_final: 0.8325 (mpp) REVERT: AK 165 MET cc_start: 0.9068 (tmm) cc_final: 0.8414 (tmm) REVERT: AK 214 GLN cc_start: 0.9235 (OUTLIER) cc_final: 0.8850 (tm-30) REVERT: AL 43 MET cc_start: 0.9530 (mmt) cc_final: 0.9299 (mmm) REVERT: AL 214 GLN cc_start: 0.9301 (OUTLIER) cc_final: 0.8886 (tm-30) REVERT: AM 179 MET cc_start: 0.8502 (mtm) cc_final: 0.8192 (mtm) REVERT: AN 30 ASP cc_start: 0.8273 (m-30) cc_final: 0.7825 (m-30) REVERT: AN 212 MET cc_start: 0.8984 (tmm) cc_final: 0.8633 (tmm) REVERT: AN 214 GLN cc_start: 0.9270 (OUTLIER) cc_final: 0.8990 (tm-30) REVERT: AO 165 MET cc_start: 0.8913 (tmm) cc_final: 0.8065 (tmm) REVERT: AO 179 MET cc_start: 0.8516 (mtm) cc_final: 0.8279 (mpp) REVERT: AO 214 GLN cc_start: 0.9273 (OUTLIER) cc_final: 0.8835 (tm-30) REVERT: AO 240 TYR cc_start: 0.8715 (m-80) cc_final: 0.8401 (t80) REVERT: AP 165 MET cc_start: 0.8900 (tmm) cc_final: 0.8350 (tmm) REVERT: AP 212 MET cc_start: 0.8974 (tmm) cc_final: 0.8760 (tmm) REVERT: AP 214 GLN cc_start: 0.9275 (OUTLIER) cc_final: 0.8865 (tm-30) REVERT: AQ 165 MET cc_start: 0.9212 (tmm) cc_final: 0.8653 (tmm) REVERT: AQ 212 MET cc_start: 0.9116 (tmm) cc_final: 0.8417 (tmm) REVERT: AR 165 MET cc_start: 0.9100 (tmm) cc_final: 0.8380 (tmm) REVERT: AR 179 MET cc_start: 0.8484 (mtm) cc_final: 0.8253 (mpp) REVERT: AR 192 MET cc_start: 0.8250 (ppp) cc_final: 0.7820 (ppp) REVERT: AR 212 MET cc_start: 0.9206 (tmm) cc_final: 0.8795 (tmm) REVERT: AR 214 GLN cc_start: 0.9291 (OUTLIER) cc_final: 0.8993 (tm-30) outliers start: 322 outliers final: 201 residues processed: 2051 average time/residue: 1.1580 time to fit residues: 4358.6622 Evaluate side-chains 1916 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 1662 time to evaluate : 13.561 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 179 MET Chi-restraints excluded: chain A residue 214 GLN Chi-restraints excluded: chain B residue 128 MET Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 139 THR Chi-restraints excluded: chain B residue 173 ILE Chi-restraints excluded: chain B residue 217 ARG Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain D residue 108 THR Chi-restraints excluded: chain D residue 179 MET Chi-restraints excluded: chain E residue 38 ASP Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 214 GLN Chi-restraints excluded: chain G residue 9 THR Chi-restraints excluded: chain G residue 93 MET Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain G residue 214 GLN Chi-restraints excluded: chain H residue 240 TYR Chi-restraints excluded: chain I residue 179 MET Chi-restraints excluded: chain I residue 214 GLN Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain J residue 179 MET Chi-restraints excluded: chain J residue 214 GLN Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 179 MET Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 108 THR Chi-restraints excluded: chain O residue 214 GLN Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 135 MET Chi-restraints excluded: chain S residue 179 MET Chi-restraints excluded: chain T residue 9 THR Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain U residue 3 LEU Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 97 VAL Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain U residue 219 ILE Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 23 GLU Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 216 MET Chi-restraints excluded: chain W residue 20 LEU Chi-restraints excluded: chain W residue 23 GLU Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 216 MET Chi-restraints excluded: chain X residue 20 LEU Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 20 LEU Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 97 VAL Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 139 THR Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 135 MET Chi-restraints excluded: chain Z residue 146 LEU Chi-restraints excluded: chain 0 residue 9 THR Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 103 LEU Chi-restraints excluded: chain 0 residue 135 MET Chi-restraints excluded: chain 0 residue 179 MET Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 187 LYS Chi-restraints excluded: chain 2 residue 51 ILE Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 146 LEU Chi-restraints excluded: chain 5 residue 192 MET Chi-restraints excluded: chain 6 residue 38 ASP Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 6 residue 142 VAL Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain 9 residue 173 ILE Chi-restraints excluded: chain 9 residue 212 MET Chi-restraints excluded: chain a residue 93 MET Chi-restraints excluded: chain a residue 135 MET Chi-restraints excluded: chain a residue 214 GLN Chi-restraints excluded: chain c residue 135 MET Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain c residue 179 MET Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain d residue 97 VAL Chi-restraints excluded: chain d residue 214 GLN Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 165 MET Chi-restraints excluded: chain e residue 214 GLN Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 141 GLU Chi-restraints excluded: chain f residue 214 GLN Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 97 VAL Chi-restraints excluded: chain g residue 173 ILE Chi-restraints excluded: chain g residue 179 MET Chi-restraints excluded: chain g residue 214 GLN Chi-restraints excluded: chain g residue 237 LEU Chi-restraints excluded: chain h residue 214 GLN Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain i residue 214 GLN Chi-restraints excluded: chain j residue 9 THR Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 108 THR Chi-restraints excluded: chain j residue 214 GLN Chi-restraints excluded: chain k residue 37 THR Chi-restraints excluded: chain k residue 52 LEU Chi-restraints excluded: chain k residue 108 THR Chi-restraints excluded: chain k residue 214 GLN Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain l residue 179 MET Chi-restraints excluded: chain l residue 214 GLN Chi-restraints excluded: chain m residue 135 MET Chi-restraints excluded: chain m residue 214 GLN Chi-restraints excluded: chain n residue 97 VAL Chi-restraints excluded: chain n residue 179 MET Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 214 GLN Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain p residue 128 MET Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 97 VAL Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 9 THR Chi-restraints excluded: chain x residue 15 ILE Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 94 ASP Chi-restraints excluded: chain x residue 139 THR Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 23 GLU Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 237 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 97 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 97 VAL Chi-restraints excluded: chain AA residue 139 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AC residue 7 VAL Chi-restraints excluded: chain AC residue 9 THR Chi-restraints excluded: chain AC residue 139 THR Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 139 THR Chi-restraints excluded: chain AD residue 237 LEU Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AE residue 139 THR Chi-restraints excluded: chain AE residue 237 LEU Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AF residue 176 GLU Chi-restraints excluded: chain AF residue 214 GLN Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 37 THR Chi-restraints excluded: chain AG residue 192 MET Chi-restraints excluded: chain AH residue 3 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 37 THR Chi-restraints excluded: chain AH residue 139 THR Chi-restraints excluded: chain AH residue 214 GLN Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 37 THR Chi-restraints excluded: chain AI residue 117 LEU Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 14 ILE Chi-restraints excluded: chain AJ residue 37 THR Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AJ residue 147 VAL Chi-restraints excluded: chain AJ residue 214 GLN Chi-restraints excluded: chain AK residue 37 THR Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 214 GLN Chi-restraints excluded: chain AK residue 237 LEU Chi-restraints excluded: chain AL residue 9 THR Chi-restraints excluded: chain AL residue 14 ILE Chi-restraints excluded: chain AL residue 128 MET Chi-restraints excluded: chain AL residue 214 GLN Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 3 LEU Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AM residue 237 LEU Chi-restraints excluded: chain AN residue 214 GLN Chi-restraints excluded: chain AO residue 97 VAL Chi-restraints excluded: chain AO residue 214 GLN Chi-restraints excluded: chain AP residue 66 LEU Chi-restraints excluded: chain AP residue 97 VAL Chi-restraints excluded: chain AP residue 214 GLN Chi-restraints excluded: chain AQ residue 37 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 214 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1753 optimal weight: 10.0000 chunk 1846 optimal weight: 6.9990 chunk 1684 optimal weight: 9.9990 chunk 1796 optimal weight: 5.9990 chunk 1081 optimal weight: 5.9990 chunk 782 optimal weight: 10.0000 chunk 1410 optimal weight: 9.9990 chunk 551 optimal weight: 1.9990 chunk 1623 optimal weight: 4.9990 chunk 1698 optimal weight: 7.9990 chunk 1790 optimal weight: 6.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 164 GLN C 177 ASN ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 241 GLN ** 1 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 82 ASN ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 241 GLN ** y 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 133 ASN ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 241 GLN ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 87 ASN ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8380 moved from start: 1.0785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 156960 Z= 0.316 Angle : 0.666 18.827 211360 Z= 0.338 Chirality : 0.038 0.250 24480 Planarity : 0.003 0.061 27280 Dihedral : 3.581 20.129 21680 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 14.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 2.35 % Allowed : 18.42 % Favored : 79.23 % 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: 2.24 (0.06), residues: 19920 helix: 2.02 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.79 (0.11), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP 1 45 HIS 0.006 0.001 HISAM 110 PHE 0.041 0.002 PHE X 62 TYR 0.014 0.001 TYR Y 132 ARG 0.011 0.000 ARG W 210 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2101 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 1707 time to evaluate : 13.692 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 165 MET cc_start: 0.8894 (tmm) cc_final: 0.8112 (tmm) REVERT: A 179 MET cc_start: 0.8525 (OUTLIER) cc_final: 0.7946 (mpp) REVERT: A 192 MET cc_start: 0.8527 (ppp) cc_final: 0.7866 (ptm) REVERT: A 212 MET cc_start: 0.9148 (tmm) cc_final: 0.8709 (tmm) REVERT: A 214 GLN cc_start: 0.9407 (OUTLIER) cc_final: 0.8975 (tm-30) REVERT: B 65 THR cc_start: 0.9193 (OUTLIER) cc_final: 0.8912 (p) REVERT: B 179 MET cc_start: 0.8317 (mpp) cc_final: 0.7935 (mpp) REVERT: B 217 ARG cc_start: 0.8816 (OUTLIER) cc_final: 0.7555 (tmt170) REVERT: D 179 MET cc_start: 0.8571 (OUTLIER) cc_final: 0.8184 (mpp) REVERT: D 212 MET cc_start: 0.8995 (tmm) cc_final: 0.8338 (tmm) REVERT: E 165 MET cc_start: 0.9090 (tmm) cc_final: 0.8773 (tmm) REVERT: E 212 MET cc_start: 0.9103 (OUTLIER) cc_final: 0.8603 (tmm) REVERT: F 212 MET cc_start: 0.9083 (tmm) cc_final: 0.8595 (tmm) REVERT: F 214 GLN cc_start: 0.9346 (OUTLIER) cc_final: 0.8929 (tm-30) REVERT: G 165 MET cc_start: 0.9013 (tmm) cc_final: 0.8203 (tmm) REVERT: G 179 MET cc_start: 0.8156 (mtt) cc_final: 0.7528 (mtm) REVERT: G 212 MET cc_start: 0.9105 (tmm) cc_final: 0.8544 (tmm) REVERT: G 214 GLN cc_start: 0.9343 (OUTLIER) cc_final: 0.8905 (tm-30) REVERT: H 165 MET cc_start: 0.9094 (tmm) cc_final: 0.7967 (tmm) REVERT: H 179 MET cc_start: 0.8587 (mtm) cc_final: 0.8301 (mtm) REVERT: H 212 MET cc_start: 0.8955 (tmm) cc_final: 0.8073 (tmm) REVERT: H 240 TYR cc_start: 0.8713 (OUTLIER) cc_final: 0.7305 (t80) REVERT: I 165 MET cc_start: 0.8854 (tmm) cc_final: 0.8012 (tmm) REVERT: I 179 MET cc_start: 0.8447 (OUTLIER) cc_final: 0.8024 (mpp) REVERT: I 214 GLN cc_start: 0.9437 (OUTLIER) cc_final: 0.9141 (pp30) REVERT: J 179 MET cc_start: 0.8609 (OUTLIER) cc_final: 0.8124 (mpp) REVERT: J 212 MET cc_start: 0.9068 (tmm) cc_final: 0.8589 (tmm) REVERT: J 214 GLN cc_start: 0.9180 (OUTLIER) cc_final: 0.8864 (tm-30) REVERT: K 52 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8847 (mm) REVERT: K 165 MET cc_start: 0.8930 (tmm) cc_final: 0.8510 (tmm) REVERT: K 214 GLN cc_start: 0.9353 (OUTLIER) cc_final: 0.9077 (tm-30) REVERT: K 248 MET cc_start: 0.8632 (mmm) cc_final: 0.8388 (mmm) REVERT: L 179 MET cc_start: 0.8258 (mtt) cc_final: 0.7965 (mpp) REVERT: L 244 MET cc_start: 0.8885 (mtm) cc_final: 0.8324 (mtm) REVERT: M 214 GLN cc_start: 0.9374 (OUTLIER) cc_final: 0.9046 (tm-30) REVERT: M 244 MET cc_start: 0.8983 (mtm) cc_final: 0.8735 (mtm) REVERT: N 214 GLN cc_start: 0.9349 (OUTLIER) cc_final: 0.9129 (tm-30) REVERT: O 165 MET cc_start: 0.8863 (tmm) cc_final: 0.7974 (tmm) REVERT: O 179 MET cc_start: 0.7827 (ptp) cc_final: 0.7436 (ptp) REVERT: O 214 GLN cc_start: 0.9424 (OUTLIER) cc_final: 0.9030 (tm-30) REVERT: P 217 ARG cc_start: 0.8823 (OUTLIER) cc_final: 0.8166 (mtt90) REVERT: R 60 LEU cc_start: 0.9311 (mt) cc_final: 0.9091 (mt) REVERT: S 128 MET cc_start: 0.8628 (tpp) cc_final: 0.8291 (tpp) REVERT: T 187 LYS cc_start: 0.9155 (pptt) cc_final: 0.8877 (pptt) REVERT: T 212 MET cc_start: 0.9232 (OUTLIER) cc_final: 0.8842 (tmm) REVERT: U 29 GLU cc_start: 0.8595 (mm-30) cc_final: 0.8296 (mm-30) REVERT: U 93 MET cc_start: 0.8351 (mtt) cc_final: 0.7975 (mtt) REVERT: U 187 LYS cc_start: 0.9070 (pptt) cc_final: 0.8781 (pptt) REVERT: U 189 MET cc_start: 0.8051 (mmp) cc_final: 0.7643 (mtt) REVERT: U 192 MET cc_start: 0.5568 (ppp) cc_final: 0.5315 (ppp) REVERT: U 212 MET cc_start: 0.9342 (OUTLIER) cc_final: 0.8739 (tmm) REVERT: U 219 ILE cc_start: 0.9033 (OUTLIER) cc_final: 0.8775 (mm) REVERT: U 230 LYS cc_start: 0.7781 (OUTLIER) cc_final: 0.6231 (ptpt) REVERT: U 251 PHE cc_start: 0.6111 (p90) cc_final: 0.5581 (t80) REVERT: V 165 MET cc_start: 0.8742 (tmm) cc_final: 0.8456 (tmm) REVERT: V 212 MET cc_start: 0.9123 (ppp) cc_final: 0.8813 (tmm) REVERT: W 165 MET cc_start: 0.8962 (tmm) cc_final: 0.8478 (tmm) REVERT: W 187 LYS cc_start: 0.9137 (pttm) cc_final: 0.8536 (mmtm) REVERT: W 192 MET cc_start: 0.5892 (ppp) cc_final: 0.5403 (ppp) REVERT: W 212 MET cc_start: 0.8796 (ppp) cc_final: 0.8321 (tmm) REVERT: W 244 MET cc_start: 0.8063 (mmp) cc_final: 0.7754 (mmm) REVERT: X 30 ASP cc_start: 0.8215 (m-30) cc_final: 0.7936 (m-30) REVERT: X 179 MET cc_start: 0.8166 (mmt) cc_final: 0.7932 (mpp) REVERT: X 192 MET cc_start: 0.4685 (ppp) cc_final: 0.4411 (ppp) REVERT: X 212 MET cc_start: 0.9356 (ppp) cc_final: 0.8624 (tmm) REVERT: Y 128 MET cc_start: 0.8637 (tpp) cc_final: 0.7932 (tpp) REVERT: Y 212 MET cc_start: 0.9100 (ppp) cc_final: 0.8751 (tmm) REVERT: Z 128 MET cc_start: 0.8654 (tpp) cc_final: 0.8326 (tpp) REVERT: Z 165 MET cc_start: 0.9090 (tmm) cc_final: 0.8484 (tmm) REVERT: Z 192 MET cc_start: 0.6919 (ppp) cc_final: 0.6568 (ppp) REVERT: Z 212 MET cc_start: 0.9199 (ppp) cc_final: 0.8874 (tmm) REVERT: 0 128 MET cc_start: 0.8840 (tmm) cc_final: 0.8560 (tpt) REVERT: 0 165 MET cc_start: 0.8999 (tmm) cc_final: 0.8400 (tmm) REVERT: 0 179 MET cc_start: 0.8453 (OUTLIER) cc_final: 0.8169 (mpp) REVERT: 0 192 MET cc_start: 0.6720 (ppp) cc_final: 0.6346 (ppp) REVERT: 0 212 MET cc_start: 0.9222 (ppp) cc_final: 0.8779 (tmm) REVERT: 1 128 MET cc_start: 0.8789 (tpp) cc_final: 0.8414 (tpp) REVERT: 1 179 MET cc_start: 0.8115 (mtt) cc_final: 0.7913 (mtt) REVERT: 1 187 LYS cc_start: 0.9103 (OUTLIER) cc_final: 0.8443 (tppt) REVERT: 1 212 MET cc_start: 0.9238 (ppp) cc_final: 0.8927 (tmm) REVERT: 1 217 ARG cc_start: 0.8648 (OUTLIER) cc_final: 0.8016 (mtt90) REVERT: 2 148 CYS cc_start: 0.8680 (m) cc_final: 0.7788 (t) REVERT: 2 187 LYS cc_start: 0.8989 (pptt) cc_final: 0.8727 (pptt) REVERT: 3 30 ASP cc_start: 0.8457 (m-30) cc_final: 0.7967 (m-30) REVERT: 3 128 MET cc_start: 0.8946 (mmm) cc_final: 0.8691 (tpp) REVERT: 3 135 MET cc_start: 0.8687 (tpp) cc_final: 0.8400 (tpp) REVERT: 3 165 MET cc_start: 0.8836 (OUTLIER) cc_final: 0.8315 (tmm) REVERT: 3 212 MET cc_start: 0.9230 (ppp) cc_final: 0.8792 (tmm) REVERT: 3 217 ARG cc_start: 0.8589 (OUTLIER) cc_final: 0.8233 (mtt180) REVERT: 3 251 PHE cc_start: 0.7168 (p90) cc_final: 0.6861 (t80) REVERT: 4 30 ASP cc_start: 0.8046 (m-30) cc_final: 0.7628 (m-30) REVERT: 4 165 MET cc_start: 0.9250 (tmm) cc_final: 0.8358 (tmm) REVERT: 4 179 MET cc_start: 0.8208 (mtt) cc_final: 0.7890 (mtm) REVERT: 4 189 MET cc_start: 0.8444 (mtt) cc_final: 0.8119 (mtt) REVERT: 4 212 MET cc_start: 0.9199 (ppp) cc_final: 0.8939 (tmm) REVERT: 4 244 MET cc_start: 0.8955 (mmt) cc_final: 0.8509 (mmt) REVERT: 5 189 MET cc_start: 0.8480 (mtt) cc_final: 0.8085 (mtt) REVERT: 6 165 MET cc_start: 0.8902 (tmm) cc_final: 0.8572 (tmm) REVERT: 6 212 MET cc_start: 0.9273 (OUTLIER) cc_final: 0.8804 (tmm) REVERT: 7 30 ASP cc_start: 0.8776 (m-30) cc_final: 0.8484 (m-30) REVERT: 7 165 MET cc_start: 0.8891 (OUTLIER) cc_final: 0.8308 (tmm) REVERT: 7 189 MET cc_start: 0.8574 (mtt) cc_final: 0.8154 (mtt) REVERT: 7 212 MET cc_start: 0.9190 (ppp) cc_final: 0.8667 (tmm) REVERT: 7 244 MET cc_start: 0.9064 (mmt) cc_final: 0.8543 (mmp) REVERT: 8 212 MET cc_start: 0.9230 (tmm) cc_final: 0.8735 (tmm) REVERT: 9 165 MET cc_start: 0.8839 (OUTLIER) cc_final: 0.8290 (tmm) REVERT: 9 212 MET cc_start: 0.9221 (OUTLIER) cc_final: 0.9018 (tmm) REVERT: a 165 MET cc_start: 0.8614 (tmm) cc_final: 0.8090 (tmm) REVERT: a 214 GLN cc_start: 0.9388 (OUTLIER) cc_final: 0.8949 (tm-30) REVERT: b 212 MET cc_start: 0.9245 (tmm) cc_final: 0.8711 (tmm) REVERT: c 165 MET cc_start: 0.8993 (tmm) cc_final: 0.8458 (tmm) REVERT: c 179 MET cc_start: 0.8446 (OUTLIER) cc_final: 0.7911 (mpp) REVERT: c 212 MET cc_start: 0.9062 (tmm) cc_final: 0.8226 (tmm) REVERT: c 214 GLN cc_start: 0.9383 (OUTLIER) cc_final: 0.8996 (tm-30) REVERT: d 165 MET cc_start: 0.8998 (tmm) cc_final: 0.8332 (tmm) REVERT: d 214 GLN cc_start: 0.9337 (OUTLIER) cc_final: 0.8917 (tm-30) REVERT: e 165 MET cc_start: 0.9111 (OUTLIER) cc_final: 0.8743 (tmm) REVERT: e 214 GLN cc_start: 0.9298 (OUTLIER) cc_final: 0.8932 (tm-30) REVERT: e 244 MET cc_start: 0.9329 (mpp) cc_final: 0.8835 (mmp) REVERT: f 117 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8533 (mp) REVERT: f 141 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7505 (mm-30) REVERT: f 165 MET cc_start: 0.8971 (tpp) cc_final: 0.8594 (tmm) REVERT: f 179 MET cc_start: 0.8441 (mtm) cc_final: 0.8120 (mpp) REVERT: f 192 MET cc_start: 0.8237 (ppp) cc_final: 0.7174 (ptm) REVERT: f 214 GLN cc_start: 0.9347 (OUTLIER) cc_final: 0.8960 (tm-30) REVERT: f 244 MET cc_start: 0.9215 (mpp) cc_final: 0.8870 (mmp) REVERT: g 93 MET cc_start: 0.8286 (mtt) cc_final: 0.7976 (mtt) REVERT: g 165 MET cc_start: 0.8944 (tmm) cc_final: 0.8197 (tmm) REVERT: g 179 MET cc_start: 0.8507 (OUTLIER) cc_final: 0.8257 (mpp) REVERT: g 212 MET cc_start: 0.9177 (tmm) cc_final: 0.8449 (tmm) REVERT: g 214 GLN cc_start: 0.9334 (OUTLIER) cc_final: 0.8994 (tm-30) REVERT: g 244 MET cc_start: 0.8486 (mtm) cc_final: 0.8281 (mtm) REVERT: h 165 MET cc_start: 0.8858 (tmm) cc_final: 0.8300 (tmm) REVERT: h 214 GLN cc_start: 0.9260 (OUTLIER) cc_final: 0.8845 (tm-30) REVERT: i 165 MET cc_start: 0.8989 (tmm) cc_final: 0.8366 (tmm) REVERT: i 212 MET cc_start: 0.9150 (tmm) cc_final: 0.8384 (tmm) REVERT: i 214 GLN cc_start: 0.9304 (OUTLIER) cc_final: 0.8967 (tm-30) REVERT: j 165 MET cc_start: 0.9096 (tmm) cc_final: 0.8049 (tmm) REVERT: j 212 MET cc_start: 0.8956 (tmm) cc_final: 0.8245 (tmm) REVERT: j 214 GLN cc_start: 0.9239 (OUTLIER) cc_final: 0.8848 (tm-30) REVERT: j 240 TYR cc_start: 0.8773 (m-80) cc_final: 0.8386 (t80) REVERT: j 244 MET cc_start: 0.8834 (mtm) cc_final: 0.8229 (mtm) REVERT: k 165 MET cc_start: 0.9060 (tmm) cc_final: 0.8266 (tmm) REVERT: k 212 MET cc_start: 0.9067 (tmm) cc_final: 0.8265 (tmm) REVERT: k 214 GLN cc_start: 0.9311 (OUTLIER) cc_final: 0.8922 (tm-30) REVERT: k 244 MET cc_start: 0.8935 (mtm) cc_final: 0.8434 (mtm) REVERT: l 93 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8412 (mtm) REVERT: l 165 MET cc_start: 0.8876 (tmm) cc_final: 0.8219 (tmm) REVERT: l 212 MET cc_start: 0.9325 (tmm) cc_final: 0.8873 (tmm) REVERT: l 214 GLN cc_start: 0.9299 (OUTLIER) cc_final: 0.8842 (tm-30) REVERT: m 30 ASP cc_start: 0.8421 (m-30) cc_final: 0.7993 (m-30) REVERT: m 165 MET cc_start: 0.9066 (tmm) cc_final: 0.8397 (tmm) REVERT: m 212 MET cc_start: 0.9274 (tmm) cc_final: 0.8868 (tmm) REVERT: m 214 GLN cc_start: 0.9214 (OUTLIER) cc_final: 0.8857 (tm-30) REVERT: n 165 MET cc_start: 0.9067 (tmm) cc_final: 0.8496 (tmm) REVERT: n 179 MET cc_start: 0.8474 (OUTLIER) cc_final: 0.8070 (mpp) REVERT: n 212 MET cc_start: 0.9261 (tmm) cc_final: 0.8938 (tmm) REVERT: o 165 MET cc_start: 0.9017 (tmm) cc_final: 0.8513 (tmm) REVERT: o 179 MET cc_start: 0.8060 (ptp) cc_final: 0.7648 (ptp) REVERT: o 214 GLN cc_start: 0.9182 (OUTLIER) cc_final: 0.8727 (tm-30) REVERT: p 212 MET cc_start: 0.9116 (tmm) cc_final: 0.8260 (tmm) REVERT: p 240 TYR cc_start: 0.8559 (m-80) cc_final: 0.8067 (t80) REVERT: p 244 MET cc_start: 0.8847 (mtm) cc_final: 0.8529 (mtm) REVERT: q 165 MET cc_start: 0.8976 (tmm) cc_final: 0.8087 (tmm) REVERT: q 179 MET cc_start: 0.8072 (mtt) cc_final: 0.7849 (mpp) REVERT: q 214 GLN cc_start: 0.9333 (OUTLIER) cc_final: 0.8975 (tm-30) REVERT: r 165 MET cc_start: 0.9034 (tmm) cc_final: 0.8055 (tmm) REVERT: r 179 MET cc_start: 0.7766 (ptp) cc_final: 0.7415 (ptp) REVERT: s 179 MET cc_start: 0.7907 (ptp) cc_final: 0.7400 (ptp) REVERT: s 212 MET cc_start: 0.9341 (tmm) cc_final: 0.8757 (tmm) REVERT: s 216 MET cc_start: 0.8964 (tmm) cc_final: 0.8574 (ptm) REVERT: t 192 MET cc_start: 0.8090 (ppp) cc_final: 0.7572 (ptm) REVERT: t 212 MET cc_start: 0.9241 (tmm) cc_final: 0.8709 (tmm) REVERT: v 165 MET cc_start: 0.8998 (tmm) cc_final: 0.8678 (tmm) REVERT: w 165 MET cc_start: 0.8737 (tpt) cc_final: 0.8436 (tmm) REVERT: w 192 MET cc_start: 0.8061 (ppp) cc_final: 0.7169 (ptp) REVERT: x 192 MET cc_start: 0.8182 (ppp) cc_final: 0.7627 (ptt) REVERT: z 203 MET cc_start: 0.8920 (tmm) cc_final: 0.8716 (tmm) REVERT: AA 189 MET cc_start: 0.8785 (mpp) cc_final: 0.8444 (mpp) REVERT: AA 216 MET cc_start: 0.8968 (tmm) cc_final: 0.8698 (ttm) REVERT: AB 232 ASP cc_start: 0.8081 (p0) cc_final: 0.7830 (p0) REVERT: AC 165 MET cc_start: 0.8702 (tpp) cc_final: 0.8258 (tpp) REVERT: AD 43 MET cc_start: 0.9111 (mmm) cc_final: 0.8890 (mtp) REVERT: AD 179 MET cc_start: 0.8509 (mtm) cc_final: 0.8256 (mtm) REVERT: AD 189 MET cc_start: 0.8890 (mpp) cc_final: 0.8658 (mpp) REVERT: AD 232 ASP cc_start: 0.7714 (p0) cc_final: 0.7380 (p0) REVERT: AE 214 GLN cc_start: 0.9398 (OUTLIER) cc_final: 0.9107 (tm-30) REVERT: AF 93 MET cc_start: 0.8257 (tpp) cc_final: 0.7974 (mtt) REVERT: AF 179 MET cc_start: 0.8646 (OUTLIER) cc_final: 0.8316 (mpp) REVERT: AF 192 MET cc_start: 0.7967 (ppp) cc_final: 0.7304 (ptm) REVERT: AF 214 GLN cc_start: 0.9302 (OUTLIER) cc_final: 0.9027 (tm-30) REVERT: AF 216 MET cc_start: 0.8926 (tpp) cc_final: 0.8628 (ttm) REVERT: AF 232 ASP cc_start: 0.7618 (p0) cc_final: 0.7247 (p0) REVERT: AH 124 LEU cc_start: 0.9155 (mp) cc_final: 0.8897 (mp) REVERT: AH 128 MET cc_start: 0.8655 (ptm) cc_final: 0.8421 (ptm) REVERT: AH 165 MET cc_start: 0.8736 (tmm) cc_final: 0.8295 (tmm) REVERT: AH 192 MET cc_start: 0.8398 (ppp) cc_final: 0.7940 (ppp) REVERT: AH 214 GLN cc_start: 0.9282 (OUTLIER) cc_final: 0.8886 (tm-30) REVERT: AI 244 MET cc_start: 0.9028 (mpp) cc_final: 0.8717 (mmp) REVERT: AJ 93 MET cc_start: 0.8392 (tpp) cc_final: 0.8018 (mtt) REVERT: AJ 165 MET cc_start: 0.9017 (tmm) cc_final: 0.8414 (tmm) REVERT: AJ 212 MET cc_start: 0.9155 (tmm) cc_final: 0.8504 (tmm) REVERT: AJ 214 GLN cc_start: 0.9223 (OUTLIER) cc_final: 0.8868 (tm-30) REVERT: AJ 244 MET cc_start: 0.9118 (mpp) cc_final: 0.8868 (mmp) REVERT: AK 165 MET cc_start: 0.9150 (tmm) cc_final: 0.8832 (tmm) REVERT: AK 179 MET cc_start: 0.8569 (mtm) cc_final: 0.8287 (mpp) REVERT: AK 214 GLN cc_start: 0.9264 (OUTLIER) cc_final: 0.8864 (tm-30) REVERT: AL 214 GLN cc_start: 0.9342 (OUTLIER) cc_final: 0.8954 (tm-30) REVERT: AM 179 MET cc_start: 0.8438 (mtm) cc_final: 0.8065 (mtm) REVERT: AM 214 GLN cc_start: 0.9211 (OUTLIER) cc_final: 0.8862 (tm-30) REVERT: AN 30 ASP cc_start: 0.8305 (m-30) cc_final: 0.7840 (m-30) REVERT: AN 212 MET cc_start: 0.9053 (tmm) cc_final: 0.8611 (tmm) REVERT: AN 214 GLN cc_start: 0.9303 (OUTLIER) cc_final: 0.8975 (tm-30) REVERT: AO 165 MET cc_start: 0.8939 (tmm) cc_final: 0.7994 (tmm) REVERT: AO 212 MET cc_start: 0.9022 (tmm) cc_final: 0.8640 (tmm) REVERT: AO 214 GLN cc_start: 0.9323 (OUTLIER) cc_final: 0.8904 (tm-30) REVERT: AO 240 TYR cc_start: 0.8762 (m-80) cc_final: 0.8536 (t80) REVERT: AP 165 MET cc_start: 0.9017 (tmm) cc_final: 0.8488 (tmm) REVERT: AP 212 MET cc_start: 0.9090 (tmm) cc_final: 0.8771 (tmm) REVERT: AP 214 GLN cc_start: 0.9316 (OUTLIER) cc_final: 0.8910 (tm-30) REVERT: AQ 119 TYR cc_start: 0.9172 (m-10) cc_final: 0.8972 (m-10) REVERT: AQ 165 MET cc_start: 0.9214 (tmm) cc_final: 0.8593 (tmm) REVERT: AQ 212 MET cc_start: 0.9211 (tmm) cc_final: 0.8378 (tmm) REVERT: AQ 214 GLN cc_start: 0.9305 (OUTLIER) cc_final: 0.9020 (tm-30) REVERT: AR 165 MET cc_start: 0.9195 (tmm) cc_final: 0.8392 (tmm) REVERT: AR 179 MET cc_start: 0.8520 (mtm) cc_final: 0.8268 (mpp) REVERT: AR 212 MET cc_start: 0.9237 (tmm) cc_final: 0.8790 (tmm) REVERT: AR 214 GLN cc_start: 0.9348 (OUTLIER) cc_final: 0.9040 (pp30) outliers start: 394 outliers final: 278 residues processed: 2001 average time/residue: 1.1546 time to fit residues: 4254.6037 Evaluate side-chains 2027 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 1683 time to evaluate : 13.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 179 MET Chi-restraints excluded: chain A residue 214 GLN Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 139 THR Chi-restraints excluded: chain B residue 173 ILE Chi-restraints excluded: chain B residue 217 ARG Chi-restraints excluded: chain C residue 38 ASP Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 237 LEU Chi-restraints excluded: chain D residue 108 THR Chi-restraints excluded: chain D residue 179 MET Chi-restraints excluded: chain E residue 38 ASP Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 108 THR Chi-restraints excluded: chain E residue 212 MET Chi-restraints excluded: chain F residue 38 ASP Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 108 THR Chi-restraints excluded: chain F residue 214 GLN Chi-restraints excluded: chain G residue 9 THR Chi-restraints excluded: chain G residue 93 MET Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 108 THR Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain G residue 214 GLN Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 240 TYR Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 179 MET Chi-restraints excluded: chain I residue 214 GLN Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain J residue 9 THR Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 179 MET Chi-restraints excluded: chain J residue 214 GLN Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 97 VAL Chi-restraints excluded: chain L residue 108 THR Chi-restraints excluded: chain L residue 237 LEU Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 37 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain M residue 108 THR Chi-restraints excluded: chain M residue 214 GLN Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 108 THR Chi-restraints excluded: chain N residue 214 GLN Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 108 THR Chi-restraints excluded: chain O residue 214 GLN Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain P residue 217 ARG Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 97 VAL Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 135 MET Chi-restraints excluded: chain T residue 9 THR Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain T residue 212 MET Chi-restraints excluded: chain U residue 3 LEU Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 97 VAL Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain U residue 219 ILE Chi-restraints excluded: chain U residue 230 LYS Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 116 SER Chi-restraints excluded: chain V residue 128 MET Chi-restraints excluded: chain V residue 216 MET Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 97 VAL Chi-restraints excluded: chain W residue 146 LEU Chi-restraints excluded: chain W residue 216 MET Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 20 LEU Chi-restraints excluded: chain Y residue 97 VAL Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 139 THR Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 135 MET Chi-restraints excluded: chain Z residue 146 LEU Chi-restraints excluded: chain 0 residue 9 THR Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 103 LEU Chi-restraints excluded: chain 0 residue 135 MET Chi-restraints excluded: chain 0 residue 169 THR Chi-restraints excluded: chain 0 residue 179 MET Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 172 LEU Chi-restraints excluded: chain 1 residue 187 LYS Chi-restraints excluded: chain 1 residue 217 ARG Chi-restraints excluded: chain 2 residue 20 LEU Chi-restraints excluded: chain 2 residue 51 ILE Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 2 residue 108 THR Chi-restraints excluded: chain 2 residue 128 MET Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 108 THR Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 3 residue 217 ARG Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 108 THR Chi-restraints excluded: chain 5 residue 146 LEU Chi-restraints excluded: chain 5 residue 192 MET Chi-restraints excluded: chain 6 residue 38 ASP Chi-restraints excluded: chain 6 residue 65 THR Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 6 residue 142 VAL Chi-restraints excluded: chain 6 residue 212 MET Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 38 ASP Chi-restraints excluded: chain 7 residue 142 VAL Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 9 residue 97 VAL Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain 9 residue 212 MET Chi-restraints excluded: chain a residue 93 MET Chi-restraints excluded: chain a residue 214 GLN Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain c residue 97 VAL Chi-restraints excluded: chain c residue 108 THR Chi-restraints excluded: chain c residue 135 MET Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain c residue 179 MET Chi-restraints excluded: chain c residue 214 GLN Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain d residue 97 VAL Chi-restraints excluded: chain d residue 135 MET Chi-restraints excluded: chain d residue 214 GLN Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 165 MET Chi-restraints excluded: chain e residue 214 GLN Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 108 THR Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 141 GLU Chi-restraints excluded: chain f residue 214 GLN Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 97 VAL Chi-restraints excluded: chain g residue 108 THR Chi-restraints excluded: chain g residue 173 ILE Chi-restraints excluded: chain g residue 179 MET Chi-restraints excluded: chain g residue 214 GLN Chi-restraints excluded: chain g residue 237 LEU Chi-restraints excluded: chain h residue 214 GLN Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 214 GLN Chi-restraints excluded: chain j residue 9 THR Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 108 THR Chi-restraints excluded: chain j residue 214 GLN Chi-restraints excluded: chain k residue 37 THR Chi-restraints excluded: chain k residue 52 LEU Chi-restraints excluded: chain k residue 97 VAL Chi-restraints excluded: chain k residue 108 THR Chi-restraints excluded: chain k residue 214 GLN Chi-restraints excluded: chain k residue 216 MET Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain l residue 179 MET Chi-restraints excluded: chain l residue 214 GLN Chi-restraints excluded: chain m residue 108 THR Chi-restraints excluded: chain m residue 214 GLN Chi-restraints excluded: chain n residue 97 VAL Chi-restraints excluded: chain n residue 179 MET Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 192 MET Chi-restraints excluded: chain o residue 214 GLN Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain p residue 108 THR Chi-restraints excluded: chain p residue 192 MET Chi-restraints excluded: chain q residue 214 GLN Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain t residue 7 VAL Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain t residue 216 MET Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 139 THR Chi-restraints excluded: chain v residue 7 VAL Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 97 VAL Chi-restraints excluded: chain w residue 139 THR Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 9 THR Chi-restraints excluded: chain x residue 15 ILE Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 108 THR Chi-restraints excluded: chain x residue 139 THR Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 23 GLU Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 108 THR Chi-restraints excluded: chain y residue 139 THR Chi-restraints excluded: chain y residue 237 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 97 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 97 VAL Chi-restraints excluded: chain AA residue 139 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AC residue 7 VAL Chi-restraints excluded: chain AC residue 97 VAL Chi-restraints excluded: chain AC residue 139 THR Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 42 LEU Chi-restraints excluded: chain AD residue 97 VAL Chi-restraints excluded: chain AD residue 139 THR Chi-restraints excluded: chain AD residue 150 THR Chi-restraints excluded: chain AD residue 216 MET Chi-restraints excluded: chain AD residue 237 LEU Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AE residue 139 THR Chi-restraints excluded: chain AE residue 214 GLN Chi-restraints excluded: chain AE residue 237 LEU Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 84 LEU Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AF residue 179 MET Chi-restraints excluded: chain AF residue 214 GLN Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 37 THR Chi-restraints excluded: chain AG residue 150 THR Chi-restraints excluded: chain AG residue 192 MET Chi-restraints excluded: chain AG residue 237 LEU Chi-restraints excluded: chain AH residue 3 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 37 THR Chi-restraints excluded: chain AH residue 97 VAL Chi-restraints excluded: chain AH residue 139 THR Chi-restraints excluded: chain AH residue 214 GLN Chi-restraints excluded: chain AH residue 237 LEU Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 37 THR Chi-restraints excluded: chain AI residue 97 VAL Chi-restraints excluded: chain AI residue 117 LEU Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AI residue 237 LEU Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 37 THR Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AJ residue 147 VAL Chi-restraints excluded: chain AJ residue 214 GLN Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 214 GLN Chi-restraints excluded: chain AK residue 237 LEU Chi-restraints excluded: chain AL residue 3 LEU Chi-restraints excluded: chain AL residue 9 THR Chi-restraints excluded: chain AL residue 14 ILE Chi-restraints excluded: chain AL residue 128 MET Chi-restraints excluded: chain AL residue 214 GLN Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 3 LEU Chi-restraints excluded: chain AM residue 59 ILE Chi-restraints excluded: chain AM residue 97 VAL Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AM residue 214 GLN Chi-restraints excluded: chain AM residue 237 LEU Chi-restraints excluded: chain AN residue 108 THR Chi-restraints excluded: chain AN residue 214 GLN Chi-restraints excluded: chain AO residue 97 VAL Chi-restraints excluded: chain AO residue 214 GLN Chi-restraints excluded: chain AP residue 38 ASP Chi-restraints excluded: chain AP residue 66 LEU Chi-restraints excluded: chain AP residue 97 VAL Chi-restraints excluded: chain AP residue 214 GLN Chi-restraints excluded: chain AQ residue 9 THR Chi-restraints excluded: chain AQ residue 37 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AQ residue 214 GLN Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 97 VAL Chi-restraints excluded: chain AR residue 108 THR Chi-restraints excluded: chain AR residue 214 GLN Chi-restraints excluded: chain AR residue 237 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1179 optimal weight: 7.9990 chunk 1899 optimal weight: 6.9990 chunk 1159 optimal weight: 4.9990 chunk 901 optimal weight: 8.9990 chunk 1320 optimal weight: 5.9990 chunk 1992 optimal weight: 1.9990 chunk 1833 optimal weight: 4.9990 chunk 1586 optimal weight: 2.9990 chunk 164 optimal weight: 2.9990 chunk 1225 optimal weight: 2.9990 chunk 972 optimal weight: 40.0000 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8347 moved from start: 1.0921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 156960 Z= 0.235 Angle : 0.644 17.502 211360 Z= 0.322 Chirality : 0.037 0.246 24480 Planarity : 0.003 0.046 27280 Dihedral : 3.546 19.664 21680 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 14.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.36 % Favored : 95.64 % Rotamer: Outliers : 2.13 % Allowed : 18.92 % Favored : 78.95 % 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: 2.30 (0.06), residues: 19920 helix: 2.06 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.78 (0.11), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.000 TRP Y 45 HIS 0.006 0.001 HISAM 110 PHE 0.038 0.002 PHE C 62 TYR 0.013 0.001 TYR Y 132 ARG 0.008 0.000 ARG W 210 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39840 Ramachandran restraints generated. 19920 Oldfield, 0 Emsley, 19920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2081 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1723 time to evaluate : 13.602 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: A 165 MET cc_start: 0.8918 (tmm) cc_final: 0.8246 (tmm) REVERT: A 179 MET cc_start: 0.8556 (OUTLIER) cc_final: 0.7976 (mpp) REVERT: A 192 MET cc_start: 0.8505 (ppp) cc_final: 0.8124 (ptm) REVERT: A 212 MET cc_start: 0.9101 (tmm) cc_final: 0.8750 (tmm) REVERT: A 214 GLN cc_start: 0.9410 (OUTLIER) cc_final: 0.8991 (tm-30) REVERT: B 179 MET cc_start: 0.8324 (mpp) cc_final: 0.7797 (mpp) REVERT: B 217 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.7599 (tmt170) REVERT: D 165 MET cc_start: 0.9143 (tmm) cc_final: 0.8250 (tmm) REVERT: D 179 MET cc_start: 0.8590 (OUTLIER) cc_final: 0.8210 (mpp) REVERT: D 212 MET cc_start: 0.8973 (tmm) cc_final: 0.8222 (tmm) REVERT: E 165 MET cc_start: 0.9117 (tmm) cc_final: 0.8720 (tmm) REVERT: E 212 MET cc_start: 0.9116 (ppp) cc_final: 0.8668 (tmm) REVERT: F 212 MET cc_start: 0.9081 (tmm) cc_final: 0.8614 (tmm) REVERT: F 214 GLN cc_start: 0.9354 (OUTLIER) cc_final: 0.8920 (tm-30) REVERT: G 165 MET cc_start: 0.8995 (tmm) cc_final: 0.8223 (tmm) REVERT: G 212 MET cc_start: 0.9090 (tmm) cc_final: 0.8591 (tmm) REVERT: G 214 GLN cc_start: 0.9337 (OUTLIER) cc_final: 0.8901 (tm-30) REVERT: H 93 MET cc_start: 0.8423 (tpp) cc_final: 0.8102 (mtt) REVERT: H 165 MET cc_start: 0.9094 (tmm) cc_final: 0.7965 (tmm) REVERT: H 179 MET cc_start: 0.8592 (mtm) cc_final: 0.8261 (mtm) REVERT: H 212 MET cc_start: 0.8803 (tmm) cc_final: 0.8191 (tmm) REVERT: H 240 TYR cc_start: 0.8648 (OUTLIER) cc_final: 0.7303 (t80) REVERT: I 179 MET cc_start: 0.8472 (OUTLIER) cc_final: 0.8023 (mpp) REVERT: I 214 GLN cc_start: 0.9444 (OUTLIER) cc_final: 0.9182 (pp30) REVERT: I 240 TYR cc_start: 0.8679 (m-80) cc_final: 0.8360 (t80) REVERT: J 179 MET cc_start: 0.8548 (OUTLIER) cc_final: 0.8070 (mpp) REVERT: J 212 MET cc_start: 0.9048 (tmm) cc_final: 0.8648 (tmm) REVERT: J 214 GLN cc_start: 0.9171 (OUTLIER) cc_final: 0.8875 (tm-30) REVERT: J 244 MET cc_start: 0.8791 (mtm) cc_final: 0.8452 (mtm) REVERT: K 52 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8738 (mm) REVERT: K 165 MET cc_start: 0.8915 (tmm) cc_final: 0.8466 (tmm) REVERT: K 192 MET cc_start: 0.7211 (ppp) cc_final: 0.6560 (ppp) REVERT: K 214 GLN cc_start: 0.9343 (OUTLIER) cc_final: 0.9061 (tm-30) REVERT: L 244 MET cc_start: 0.8837 (mtm) cc_final: 0.8296 (mtm) REVERT: M 214 GLN cc_start: 0.9358 (OUTLIER) cc_final: 0.9000 (tm-30) REVERT: N 214 GLN cc_start: 0.9349 (OUTLIER) cc_final: 0.9120 (tm-30) REVERT: N 248 MET cc_start: 0.8780 (mmm) cc_final: 0.8576 (mmm) REVERT: O 165 MET cc_start: 0.8867 (tmm) cc_final: 0.8061 (tmm) REVERT: O 179 MET cc_start: 0.7976 (ptp) cc_final: 0.7630 (ptp) REVERT: O 214 GLN cc_start: 0.9413 (OUTLIER) cc_final: 0.9020 (tm-30) REVERT: P 217 ARG cc_start: 0.8714 (OUTLIER) cc_final: 0.8039 (mtt90) REVERT: Q 93 MET cc_start: 0.8401 (tpp) cc_final: 0.8195 (mtt) REVERT: R 148 CYS cc_start: 0.8628 (m) cc_final: 0.7760 (t) REVERT: R 187 LYS cc_start: 0.9085 (pptt) cc_final: 0.8612 (tppt) REVERT: S 128 MET cc_start: 0.8625 (tpp) cc_final: 0.8309 (tpp) REVERT: S 148 CYS cc_start: 0.8572 (m) cc_final: 0.7626 (t) REVERT: S 187 LYS cc_start: 0.9078 (pptt) cc_final: 0.8834 (pptt) REVERT: T 187 LYS cc_start: 0.9113 (pptt) cc_final: 0.8808 (pptt) REVERT: T 212 MET cc_start: 0.9175 (OUTLIER) cc_final: 0.8830 (tmm) REVERT: U 29 GLU cc_start: 0.8593 (mm-30) cc_final: 0.8312 (mm-30) REVERT: U 93 MET cc_start: 0.8372 (mtt) cc_final: 0.8003 (mtt) REVERT: U 187 LYS cc_start: 0.9049 (pptt) cc_final: 0.8833 (pptt) REVERT: U 192 MET cc_start: 0.5797 (ppp) cc_final: 0.5261 (ppp) REVERT: U 212 MET cc_start: 0.9278 (OUTLIER) cc_final: 0.8737 (tmm) REVERT: U 219 ILE cc_start: 0.8989 (OUTLIER) cc_final: 0.8715 (mm) REVERT: V 165 MET cc_start: 0.8662 (tmm) cc_final: 0.8388 (tmm) REVERT: V 212 MET cc_start: 0.9126 (ppp) cc_final: 0.8667 (tmm) REVERT: V 216 MET cc_start: 0.9054 (OUTLIER) cc_final: 0.8830 (tmm) REVERT: W 23 GLU cc_start: 0.8289 (OUTLIER) cc_final: 0.8047 (mp0) REVERT: W 128 MET cc_start: 0.8898 (mmm) cc_final: 0.8514 (tpp) REVERT: W 165 MET cc_start: 0.8908 (tmm) cc_final: 0.8484 (tmm) REVERT: W 187 LYS cc_start: 0.9124 (pttm) cc_final: 0.8526 (mmtm) REVERT: W 192 MET cc_start: 0.6151 (ppp) cc_final: 0.5624 (ppp) REVERT: W 212 MET cc_start: 0.8705 (ppp) cc_final: 0.8237 (tmm) REVERT: X 30 ASP cc_start: 0.8157 (m-30) cc_final: 0.7896 (m-30) REVERT: X 128 MET cc_start: 0.8737 (tpp) cc_final: 0.8278 (tpp) REVERT: X 187 LYS cc_start: 0.8936 (pptt) cc_final: 0.8592 (pptt) REVERT: X 212 MET cc_start: 0.9346 (ppp) cc_final: 0.8615 (tmm) REVERT: Y 93 MET cc_start: 0.8471 (tpp) cc_final: 0.8181 (mtt) REVERT: Y 212 MET cc_start: 0.9122 (ppp) cc_final: 0.8786 (tmm) REVERT: Z 128 MET cc_start: 0.8649 (tpp) cc_final: 0.8294 (tpp) REVERT: Z 165 MET cc_start: 0.9085 (tmm) cc_final: 0.8509 (tmm) REVERT: Z 192 MET cc_start: 0.7036 (ppp) cc_final: 0.6734 (ppp) REVERT: Z 212 MET cc_start: 0.9208 (ppp) cc_final: 0.8933 (tmm) REVERT: 0 128 MET cc_start: 0.8795 (tmm) cc_final: 0.8525 (tpt) REVERT: 0 165 MET cc_start: 0.9004 (tmm) cc_final: 0.8351 (tmm) REVERT: 0 179 MET cc_start: 0.8474 (OUTLIER) cc_final: 0.8092 (mpp) REVERT: 0 217 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.7989 (mtt90) REVERT: 1 128 MET cc_start: 0.8726 (tpp) cc_final: 0.8378 (tpp) REVERT: 1 187 LYS cc_start: 0.9073 (OUTLIER) cc_final: 0.8399 (tppt) REVERT: 1 212 MET cc_start: 0.9211 (ppp) cc_final: 0.8919 (tmm) REVERT: 2 165 MET cc_start: 0.9322 (tmm) cc_final: 0.8688 (tmm) REVERT: 2 187 LYS cc_start: 0.8964 (pptt) cc_final: 0.8703 (pptt) REVERT: 3 30 ASP cc_start: 0.8422 (m-30) cc_final: 0.7950 (m-30) REVERT: 3 128 MET cc_start: 0.8945 (mmm) cc_final: 0.8662 (tpp) REVERT: 3 165 MET cc_start: 0.8745 (OUTLIER) cc_final: 0.8320 (tmm) REVERT: 3 212 MET cc_start: 0.9222 (ppp) cc_final: 0.8873 (tmm) REVERT: 3 217 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8339 (mtt180) REVERT: 3 251 PHE cc_start: 0.7183 (p90) cc_final: 0.6829 (t80) REVERT: 4 30 ASP cc_start: 0.8012 (m-30) cc_final: 0.7591 (m-30) REVERT: 4 165 MET cc_start: 0.9223 (OUTLIER) cc_final: 0.8326 (tmm) REVERT: 4 189 MET cc_start: 0.8463 (mtt) cc_final: 0.8179 (mtt) REVERT: 4 217 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.7509 (mtt90) REVERT: 4 244 MET cc_start: 0.8997 (mmt) cc_final: 0.8577 (mmt) REVERT: 5 189 MET cc_start: 0.8477 (mtt) cc_final: 0.8149 (mtt) REVERT: 5 216 MET cc_start: 0.9071 (ppp) cc_final: 0.8868 (ppp) REVERT: 5 248 MET cc_start: 0.9036 (tpt) cc_final: 0.8807 (tpt) REVERT: 6 165 MET cc_start: 0.8775 (tmm) cc_final: 0.8404 (tmm) REVERT: 6 212 MET cc_start: 0.9168 (OUTLIER) cc_final: 0.8733 (tmm) REVERT: 7 30 ASP cc_start: 0.8731 (m-30) cc_final: 0.8411 (m-30) REVERT: 7 165 MET cc_start: 0.8799 (OUTLIER) cc_final: 0.8335 (tmm) REVERT: 7 189 MET cc_start: 0.8342 (mtt) cc_final: 0.7785 (mtt) REVERT: 7 212 MET cc_start: 0.9183 (ppp) cc_final: 0.8719 (tmm) REVERT: 7 244 MET cc_start: 0.9103 (mmt) cc_final: 0.8520 (mmp) REVERT: 8 165 MET cc_start: 0.9015 (tmm) cc_final: 0.8590 (tmm) REVERT: 8 203 MET cc_start: 0.9073 (mmm) cc_final: 0.8863 (mmt) REVERT: 8 212 MET cc_start: 0.9179 (tmm) cc_final: 0.8717 (tmm) REVERT: 9 165 MET cc_start: 0.8785 (OUTLIER) cc_final: 0.8316 (tmm) REVERT: 9 248 MET cc_start: 0.8766 (tpt) cc_final: 0.8407 (mmp) REVERT: a 165 MET cc_start: 0.8645 (tmm) cc_final: 0.8160 (tmm) REVERT: a 214 GLN cc_start: 0.9341 (OUTLIER) cc_final: 0.8841 (tm-30) REVERT: b 212 MET cc_start: 0.9232 (tmm) cc_final: 0.8723 (tmm) REVERT: c 165 MET cc_start: 0.8935 (tmm) cc_final: 0.8450 (tmm) REVERT: c 179 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.7906 (mpp) REVERT: c 212 MET cc_start: 0.9053 (tmm) cc_final: 0.8185 (tmm) REVERT: c 214 GLN cc_start: 0.9389 (OUTLIER) cc_final: 0.9005 (tm-30) REVERT: d 165 MET cc_start: 0.8985 (tmm) cc_final: 0.8284 (tmm) REVERT: e 165 MET cc_start: 0.9146 (OUTLIER) cc_final: 0.8734 (tmm) REVERT: e 179 MET cc_start: 0.8503 (mtm) cc_final: 0.8240 (mpp) REVERT: e 214 GLN cc_start: 0.9290 (OUTLIER) cc_final: 0.8913 (tm-30) REVERT: e 244 MET cc_start: 0.9302 (mpp) cc_final: 0.8797 (mmp) REVERT: f 117 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8443 (mp) REVERT: f 141 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7580 (mm-30) REVERT: f 179 MET cc_start: 0.8429 (mtm) cc_final: 0.8144 (mpp) REVERT: f 192 MET cc_start: 0.8110 (ppp) cc_final: 0.6968 (ptm) REVERT: f 214 GLN cc_start: 0.9348 (OUTLIER) cc_final: 0.8968 (tm-30) REVERT: f 244 MET cc_start: 0.9210 (mpp) cc_final: 0.8862 (mmp) REVERT: g 93 MET cc_start: 0.8315 (mtt) cc_final: 0.8023 (mtt) REVERT: g 165 MET cc_start: 0.8946 (tmm) cc_final: 0.8241 (tmm) REVERT: g 179 MET cc_start: 0.8551 (OUTLIER) cc_final: 0.8260 (mpp) REVERT: g 212 MET cc_start: 0.9145 (tmm) cc_final: 0.8450 (tmm) REVERT: g 214 GLN cc_start: 0.9330 (OUTLIER) cc_final: 0.9005 (tm-30) REVERT: h 165 MET cc_start: 0.8816 (tmm) cc_final: 0.8222 (tmm) REVERT: h 214 GLN cc_start: 0.9282 (OUTLIER) cc_final: 0.8911 (tm-30) REVERT: i 165 MET cc_start: 0.8962 (tmm) cc_final: 0.8330 (tmm) REVERT: i 212 MET cc_start: 0.9134 (tmm) cc_final: 0.8466 (tmm) REVERT: i 214 GLN cc_start: 0.9292 (OUTLIER) cc_final: 0.8972 (tm-30) REVERT: j 165 MET cc_start: 0.9076 (tmm) cc_final: 0.8037 (tmm) REVERT: j 214 GLN cc_start: 0.9238 (OUTLIER) cc_final: 0.8837 (tm-30) REVERT: j 216 MET cc_start: 0.8889 (ttm) cc_final: 0.8672 (ttm) REVERT: j 240 TYR cc_start: 0.8687 (m-80) cc_final: 0.8397 (t80) REVERT: j 244 MET cc_start: 0.8843 (mtm) cc_final: 0.8169 (mtm) REVERT: k 212 MET cc_start: 0.9032 (tmm) cc_final: 0.8311 (tmm) REVERT: k 214 GLN cc_start: 0.9313 (OUTLIER) cc_final: 0.8910 (tm-30) REVERT: k 244 MET cc_start: 0.8883 (mtm) cc_final: 0.8352 (mtm) REVERT: l 93 MET cc_start: 0.8787 (OUTLIER) cc_final: 0.8432 (mtm) REVERT: l 165 MET cc_start: 0.8865 (tmm) cc_final: 0.8289 (tmm) REVERT: l 212 MET cc_start: 0.9287 (tmm) cc_final: 0.8850 (tmm) REVERT: l 214 GLN cc_start: 0.9289 (OUTLIER) cc_final: 0.8844 (tm-30) REVERT: m 30 ASP cc_start: 0.8371 (m-30) cc_final: 0.7957 (m-30) REVERT: m 165 MET cc_start: 0.9084 (tmm) cc_final: 0.8430 (tmm) REVERT: m 212 MET cc_start: 0.9224 (tmm) cc_final: 0.8843 (tmm) REVERT: m 214 GLN cc_start: 0.9230 (OUTLIER) cc_final: 0.8858 (tm-30) REVERT: n 30 ASP cc_start: 0.8476 (m-30) cc_final: 0.7869 (m-30) REVERT: n 165 MET cc_start: 0.9020 (tmm) cc_final: 0.8546 (tmm) REVERT: n 179 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8065 (mpp) REVERT: n 212 MET cc_start: 0.9189 (tmm) cc_final: 0.8915 (tmm) REVERT: n 214 GLN cc_start: 0.9314 (OUTLIER) cc_final: 0.8946 (tm-30) REVERT: o 165 MET cc_start: 0.8999 (tmm) cc_final: 0.8427 (tmm) REVERT: o 179 MET cc_start: 0.8066 (ptp) cc_final: 0.7673 (ptp) REVERT: o 214 GLN cc_start: 0.9167 (OUTLIER) cc_final: 0.8718 (tm-30) REVERT: p 212 MET cc_start: 0.9093 (tmm) cc_final: 0.8416 (tmm) REVERT: p 240 TYR cc_start: 0.8475 (m-80) cc_final: 0.8119 (t80) REVERT: q 84 LEU cc_start: 0.9426 (mt) cc_final: 0.9210 (mt) REVERT: q 165 MET cc_start: 0.8957 (tmm) cc_final: 0.8029 (tmm) REVERT: q 179 MET cc_start: 0.8107 (mtt) cc_final: 0.7863 (mpp) REVERT: q 214 GLN cc_start: 0.9367 (OUTLIER) cc_final: 0.8960 (tm-30) REVERT: r 165 MET cc_start: 0.9017 (tmm) cc_final: 0.8059 (tmm) REVERT: r 179 MET cc_start: 0.7885 (ptp) cc_final: 0.7615 (ptp) REVERT: r 214 GLN cc_start: 0.9441 (OUTLIER) cc_final: 0.9071 (tm-30) REVERT: s 165 MET cc_start: 0.8734 (tpt) cc_final: 0.8287 (tmm) REVERT: s 179 MET cc_start: 0.7936 (ptp) cc_final: 0.7416 (ptp) REVERT: s 212 MET cc_start: 0.9338 (tmm) cc_final: 0.8835 (tmm) REVERT: s 216 MET cc_start: 0.8983 (tmm) cc_final: 0.8683 (ptm) REVERT: t 192 MET cc_start: 0.8245 (ppp) cc_final: 0.7426 (ptt) REVERT: t 212 MET cc_start: 0.9214 (tmm) cc_final: 0.8641 (tmm) REVERT: v 146 LEU cc_start: 0.9369 (tp) cc_final: 0.9100 (tp) REVERT: v 165 MET cc_start: 0.8972 (tmm) cc_final: 0.8636 (tmm) REVERT: w 128 MET cc_start: 0.8671 (ptm) cc_final: 0.8409 (ptp) REVERT: w 165 MET cc_start: 0.8726 (tpt) cc_final: 0.8453 (tmm) REVERT: w 192 MET cc_start: 0.7949 (ppp) cc_final: 0.7535 (ptm) REVERT: x 192 MET cc_start: 0.8140 (ppp) cc_final: 0.7412 (ptt) REVERT: x 219 ILE cc_start: 0.8988 (OUTLIER) cc_final: 0.8687 (mt) REVERT: AA 189 MET cc_start: 0.8805 (mpp) cc_final: 0.8467 (mpp) REVERT: AB 216 MET cc_start: 0.8985 (tpp) cc_final: 0.8516 (tmm) REVERT: AB 232 ASP cc_start: 0.8011 (p0) cc_final: 0.7809 (p0) REVERT: AD 179 MET cc_start: 0.8466 (mtm) cc_final: 0.8196 (mtm) REVERT: AD 189 MET cc_start: 0.8835 (mpp) cc_final: 0.8614 (mpp) REVERT: AD 232 ASP cc_start: 0.7608 (p0) cc_final: 0.7302 (p0) REVERT: AE 214 GLN cc_start: 0.9405 (OUTLIER) cc_final: 0.9131 (tm-30) REVERT: AF 93 MET cc_start: 0.8302 (tpp) cc_final: 0.7922 (mtt) REVERT: AF 179 MET cc_start: 0.8664 (OUTLIER) cc_final: 0.8278 (mpp) REVERT: AF 192 MET cc_start: 0.7846 (ppp) cc_final: 0.7165 (ptm) REVERT: AF 214 GLN cc_start: 0.9269 (OUTLIER) cc_final: 0.9006 (tm-30) REVERT: AF 232 ASP cc_start: 0.7640 (p0) cc_final: 0.7311 (p0) REVERT: AH 124 LEU cc_start: 0.9132 (mp) cc_final: 0.8856 (mp) REVERT: AH 128 MET cc_start: 0.8562 (ptm) cc_final: 0.8352 (ptm) REVERT: AH 165 MET cc_start: 0.8768 (tmm) cc_final: 0.8378 (tmm) REVERT: AH 192 MET cc_start: 0.8292 (ppp) cc_final: 0.7845 (ppp) REVERT: AH 214 GLN cc_start: 0.9266 (OUTLIER) cc_final: 0.8842 (tm-30) REVERT: AI 165 MET cc_start: 0.9018 (tpp) cc_final: 0.8665 (tpt) REVERT: AI 244 MET cc_start: 0.9007 (mpp) cc_final: 0.8694 (mmp) REVERT: AJ 24 ILE cc_start: 0.9398 (mt) cc_final: 0.9194 (mp) REVERT: AJ 93 MET cc_start: 0.8380 (tpp) cc_final: 0.8008 (mtt) REVERT: AJ 141 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7846 (mm-30) REVERT: AJ 165 MET cc_start: 0.9017 (tmm) cc_final: 0.8452 (tmm) REVERT: AJ 212 MET cc_start: 0.9078 (tmm) cc_final: 0.8471 (tmm) REVERT: AJ 214 GLN cc_start: 0.9174 (OUTLIER) cc_final: 0.8840 (tm-30) REVERT: AJ 244 MET cc_start: 0.9112 (mpp) cc_final: 0.8823 (mmp) REVERT: AK 165 MET cc_start: 0.9150 (tmm) cc_final: 0.8839 (tmm) REVERT: AK 179 MET cc_start: 0.8544 (mtm) cc_final: 0.8199 (mpp) REVERT: AK 214 GLN cc_start: 0.9246 (OUTLIER) cc_final: 0.8833 (tm-30) REVERT: AL 214 GLN cc_start: 0.9349 (OUTLIER) cc_final: 0.8942 (tm-30) REVERT: AM 179 MET cc_start: 0.8518 (mtm) cc_final: 0.8142 (mtm) REVERT: AM 214 GLN cc_start: 0.9190 (OUTLIER) cc_final: 0.8844 (tm-30) REVERT: AN 30 ASP cc_start: 0.8254 (m-30) cc_final: 0.7793 (m-30) REVERT: AN 212 MET cc_start: 0.8973 (tmm) cc_final: 0.8532 (tmm) REVERT: AN 214 GLN cc_start: 0.9282 (OUTLIER) cc_final: 0.9004 (tm-30) REVERT: AN 216 MET cc_start: 0.8664 (ttm) cc_final: 0.8342 (ttm) REVERT: AO 165 MET cc_start: 0.8933 (tmm) cc_final: 0.8699 (tmm) REVERT: AO 179 MET cc_start: 0.8494 (mtm) cc_final: 0.8204 (mpp) REVERT: AO 212 MET cc_start: 0.8977 (tmm) cc_final: 0.8605 (tmm) REVERT: AO 214 GLN cc_start: 0.9320 (OUTLIER) cc_final: 0.8895 (tm-30) REVERT: AP 165 MET cc_start: 0.9008 (tmm) cc_final: 0.8422 (tmm) REVERT: AP 212 MET cc_start: 0.9061 (tmm) cc_final: 0.8814 (tmm) REVERT: AP 214 GLN cc_start: 0.9323 (OUTLIER) cc_final: 0.8899 (tm-30) REVERT: AQ 165 MET cc_start: 0.9222 (tmm) cc_final: 0.8611 (tmm) REVERT: AQ 212 MET cc_start: 0.9144 (tmm) cc_final: 0.8431 (tmm) REVERT: AR 165 MET cc_start: 0.9154 (tmm) cc_final: 0.8408 (tmm) REVERT: AR 212 MET cc_start: 0.9208 (tmm) cc_final: 0.8791 (tmm) REVERT: AR 214 GLN cc_start: 0.9329 (OUTLIER) cc_final: 0.9042 (tm-30) outliers start: 358 outliers final: 249 residues processed: 1977 average time/residue: 1.1842 time to fit residues: 4304.8866 Evaluate side-chains 1996 residues out of total 16800 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1679 time to evaluate : 13.432 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 179 MET Chi-restraints excluded: chain A residue 214 GLN Chi-restraints excluded: chain B residue 128 MET Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 139 THR Chi-restraints excluded: chain B residue 173 ILE Chi-restraints excluded: chain B residue 217 ARG Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain D residue 108 THR Chi-restraints excluded: chain D residue 179 MET Chi-restraints excluded: chain E residue 38 ASP Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 108 THR Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 108 THR Chi-restraints excluded: chain F residue 214 GLN Chi-restraints excluded: chain G residue 9 THR Chi-restraints excluded: chain G residue 93 MET Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 108 THR Chi-restraints excluded: chain G residue 146 LEU Chi-restraints excluded: chain G residue 214 GLN Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 240 TYR Chi-restraints excluded: chain I residue 179 MET Chi-restraints excluded: chain I residue 214 GLN Chi-restraints excluded: chain I residue 237 LEU Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 179 MET Chi-restraints excluded: chain J residue 214 GLN Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 9 THR Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 97 VAL Chi-restraints excluded: chain L residue 237 LEU Chi-restraints excluded: chain M residue 9 THR Chi-restraints excluded: chain M residue 37 THR Chi-restraints excluded: chain M residue 97 VAL Chi-restraints excluded: chain M residue 214 GLN Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 9 THR Chi-restraints excluded: chain N residue 97 VAL Chi-restraints excluded: chain N residue 214 GLN Chi-restraints excluded: chain O residue 9 THR Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 108 THR Chi-restraints excluded: chain O residue 214 GLN Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 20 LEU Chi-restraints excluded: chain P residue 97 VAL Chi-restraints excluded: chain P residue 217 ARG Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 9 THR Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 9 THR Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 97 VAL Chi-restraints excluded: chain S residue 9 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 20 LEU Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 135 MET Chi-restraints excluded: chain T residue 9 THR Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 97 VAL Chi-restraints excluded: chain T residue 212 MET Chi-restraints excluded: chain U residue 3 LEU Chi-restraints excluded: chain U residue 20 LEU Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 97 VAL Chi-restraints excluded: chain U residue 116 SER Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain U residue 219 ILE Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 23 GLU Chi-restraints excluded: chain V residue 31 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 116 SER Chi-restraints excluded: chain V residue 216 MET Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 23 GLU Chi-restraints excluded: chain W residue 31 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 146 LEU Chi-restraints excluded: chain W residue 216 MET Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 97 VAL Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain Y residue 20 LEU Chi-restraints excluded: chain Y residue 97 VAL Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 139 THR Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 51 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 135 MET Chi-restraints excluded: chain Z residue 146 LEU Chi-restraints excluded: chain 0 residue 9 THR Chi-restraints excluded: chain 0 residue 20 LEU Chi-restraints excluded: chain 0 residue 51 ILE Chi-restraints excluded: chain 0 residue 97 VAL Chi-restraints excluded: chain 0 residue 103 LEU Chi-restraints excluded: chain 0 residue 135 MET Chi-restraints excluded: chain 0 residue 179 MET Chi-restraints excluded: chain 0 residue 217 ARG Chi-restraints excluded: chain 1 residue 51 ILE Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 187 LYS Chi-restraints excluded: chain 2 residue 20 LEU Chi-restraints excluded: chain 2 residue 51 ILE Chi-restraints excluded: chain 2 residue 97 VAL Chi-restraints excluded: chain 2 residue 128 MET Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 97 VAL Chi-restraints excluded: chain 3 residue 108 THR Chi-restraints excluded: chain 3 residue 165 MET Chi-restraints excluded: chain 3 residue 217 ARG Chi-restraints excluded: chain 4 residue 165 MET Chi-restraints excluded: chain 4 residue 217 ARG Chi-restraints excluded: chain 5 residue 97 VAL Chi-restraints excluded: chain 5 residue 108 THR Chi-restraints excluded: chain 5 residue 135 MET Chi-restraints excluded: chain 5 residue 146 LEU Chi-restraints excluded: chain 5 residue 192 MET Chi-restraints excluded: chain 6 residue 38 ASP Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 6 residue 142 VAL Chi-restraints excluded: chain 6 residue 212 MET Chi-restraints excluded: chain 7 residue 28 LEU Chi-restraints excluded: chain 7 residue 142 VAL Chi-restraints excluded: chain 7 residue 165 MET Chi-restraints excluded: chain 8 residue 28 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 9 residue 165 MET Chi-restraints excluded: chain a residue 93 MET Chi-restraints excluded: chain a residue 214 GLN Chi-restraints excluded: chain c residue 97 VAL Chi-restraints excluded: chain c residue 135 MET Chi-restraints excluded: chain c residue 146 LEU Chi-restraints excluded: chain c residue 179 MET Chi-restraints excluded: chain c residue 214 GLN Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain d residue 97 VAL Chi-restraints excluded: chain d residue 135 MET Chi-restraints excluded: chain e residue 108 THR Chi-restraints excluded: chain e residue 139 THR Chi-restraints excluded: chain e residue 165 MET Chi-restraints excluded: chain e residue 214 GLN Chi-restraints excluded: chain f residue 9 THR Chi-restraints excluded: chain f residue 117 LEU Chi-restraints excluded: chain f residue 139 THR Chi-restraints excluded: chain f residue 141 GLU Chi-restraints excluded: chain f residue 214 GLN Chi-restraints excluded: chain f residue 237 LEU Chi-restraints excluded: chain g residue 97 VAL Chi-restraints excluded: chain g residue 108 THR Chi-restraints excluded: chain g residue 173 ILE Chi-restraints excluded: chain g residue 179 MET Chi-restraints excluded: chain g residue 214 GLN Chi-restraints excluded: chain g residue 237 LEU Chi-restraints excluded: chain h residue 214 GLN Chi-restraints excluded: chain h residue 237 LEU Chi-restraints excluded: chain i residue 214 GLN Chi-restraints excluded: chain j residue 9 THR Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 108 THR Chi-restraints excluded: chain j residue 214 GLN Chi-restraints excluded: chain k residue 37 THR Chi-restraints excluded: chain k residue 52 LEU Chi-restraints excluded: chain k residue 97 VAL Chi-restraints excluded: chain k residue 108 THR Chi-restraints excluded: chain k residue 214 GLN Chi-restraints excluded: chain k residue 216 MET Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain l residue 135 MET Chi-restraints excluded: chain l residue 179 MET Chi-restraints excluded: chain l residue 214 GLN Chi-restraints excluded: chain m residue 108 THR Chi-restraints excluded: chain m residue 214 GLN Chi-restraints excluded: chain n residue 97 VAL Chi-restraints excluded: chain n residue 179 MET Chi-restraints excluded: chain n residue 214 GLN Chi-restraints excluded: chain o residue 97 VAL Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 214 GLN Chi-restraints excluded: chain p residue 9 THR Chi-restraints excluded: chain p residue 97 VAL Chi-restraints excluded: chain p residue 108 THR Chi-restraints excluded: chain p residue 128 MET Chi-restraints excluded: chain q residue 9 THR Chi-restraints excluded: chain q residue 214 GLN Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 97 VAL Chi-restraints excluded: chain r residue 214 GLN Chi-restraints excluded: chain s residue 9 THR Chi-restraints excluded: chain s residue 20 LEU Chi-restraints excluded: chain s residue 97 VAL Chi-restraints excluded: chain s residue 128 MET Chi-restraints excluded: chain t residue 7 VAL Chi-restraints excluded: chain t residue 20 LEU Chi-restraints excluded: chain t residue 97 VAL Chi-restraints excluded: chain u residue 9 THR Chi-restraints excluded: chain u residue 97 VAL Chi-restraints excluded: chain u residue 139 THR Chi-restraints excluded: chain v residue 7 VAL Chi-restraints excluded: chain v residue 9 THR Chi-restraints excluded: chain v residue 11 VAL Chi-restraints excluded: chain v residue 97 VAL Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 9 THR Chi-restraints excluded: chain w residue 97 VAL Chi-restraints excluded: chain x residue 7 VAL Chi-restraints excluded: chain x residue 9 THR Chi-restraints excluded: chain x residue 15 ILE Chi-restraints excluded: chain x residue 52 LEU Chi-restraints excluded: chain x residue 139 THR Chi-restraints excluded: chain x residue 219 ILE Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 9 THR Chi-restraints excluded: chain y residue 15 ILE Chi-restraints excluded: chain y residue 23 GLU Chi-restraints excluded: chain y residue 52 LEU Chi-restraints excluded: chain y residue 97 VAL Chi-restraints excluded: chain y residue 108 THR Chi-restraints excluded: chain y residue 139 THR Chi-restraints excluded: chain y residue 237 LEU Chi-restraints excluded: chain z residue 9 THR Chi-restraints excluded: chain z residue 97 VAL Chi-restraints excluded: chain AA residue 9 THR Chi-restraints excluded: chain AA residue 97 VAL Chi-restraints excluded: chain AA residue 139 THR Chi-restraints excluded: chain AB residue 9 THR Chi-restraints excluded: chain AB residue 97 VAL Chi-restraints excluded: chain AB residue 128 MET Chi-restraints excluded: chain AB residue 139 THR Chi-restraints excluded: chain AC residue 97 VAL Chi-restraints excluded: chain AC residue 139 THR Chi-restraints excluded: chain AD residue 9 THR Chi-restraints excluded: chain AD residue 11 VAL Chi-restraints excluded: chain AD residue 84 LEU Chi-restraints excluded: chain AD residue 139 THR Chi-restraints excluded: chain AD residue 150 THR Chi-restraints excluded: chain AD residue 216 MET Chi-restraints excluded: chain AD residue 237 LEU Chi-restraints excluded: chain AE residue 9 THR Chi-restraints excluded: chain AE residue 139 THR Chi-restraints excluded: chain AE residue 214 GLN Chi-restraints excluded: chain AE residue 237 LEU Chi-restraints excluded: chain AF residue 9 THR Chi-restraints excluded: chain AF residue 84 LEU Chi-restraints excluded: chain AF residue 139 THR Chi-restraints excluded: chain AF residue 179 MET Chi-restraints excluded: chain AF residue 214 GLN Chi-restraints excluded: chain AG residue 9 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 14 ILE Chi-restraints excluded: chain AG residue 37 THR Chi-restraints excluded: chain AG residue 150 THR Chi-restraints excluded: chain AG residue 192 MET Chi-restraints excluded: chain AG residue 237 LEU Chi-restraints excluded: chain AH residue 3 LEU Chi-restraints excluded: chain AH residue 9 THR Chi-restraints excluded: chain AH residue 37 THR Chi-restraints excluded: chain AH residue 97 VAL Chi-restraints excluded: chain AH residue 139 THR Chi-restraints excluded: chain AH residue 214 GLN Chi-restraints excluded: chain AI residue 7 VAL Chi-restraints excluded: chain AI residue 9 THR Chi-restraints excluded: chain AI residue 37 THR Chi-restraints excluded: chain AI residue 97 VAL Chi-restraints excluded: chain AI residue 117 LEU Chi-restraints excluded: chain AI residue 139 THR Chi-restraints excluded: chain AI residue 237 LEU Chi-restraints excluded: chain AJ residue 9 THR Chi-restraints excluded: chain AJ residue 37 THR Chi-restraints excluded: chain AJ residue 139 THR Chi-restraints excluded: chain AJ residue 141 GLU Chi-restraints excluded: chain AJ residue 147 VAL Chi-restraints excluded: chain AJ residue 214 GLN Chi-restraints excluded: chain AK residue 37 THR Chi-restraints excluded: chain AK residue 139 THR Chi-restraints excluded: chain AK residue 214 GLN Chi-restraints excluded: chain AK residue 237 LEU Chi-restraints excluded: chain AL residue 9 THR Chi-restraints excluded: chain AL residue 14 ILE Chi-restraints excluded: chain AL residue 214 GLN Chi-restraints excluded: chain AL residue 237 LEU Chi-restraints excluded: chain AM residue 3 LEU Chi-restraints excluded: chain AM residue 139 THR Chi-restraints excluded: chain AM residue 214 GLN Chi-restraints excluded: chain AM residue 237 LEU Chi-restraints excluded: chain AN residue 108 THR Chi-restraints excluded: chain AN residue 214 GLN Chi-restraints excluded: chain AO residue 97 VAL Chi-restraints excluded: chain AO residue 214 GLN Chi-restraints excluded: chain AP residue 97 VAL Chi-restraints excluded: chain AP residue 214 GLN Chi-restraints excluded: chain AQ residue 37 THR Chi-restraints excluded: chain AQ residue 52 LEU Chi-restraints excluded: chain AQ residue 108 THR Chi-restraints excluded: chain AR residue 9 THR Chi-restraints excluded: chain AR residue 214 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2000 random chunks: chunk 1260 optimal weight: 6.9990 chunk 1690 optimal weight: 5.9990 chunk 486 optimal weight: 2.9990 chunk 1462 optimal weight: 0.9990 chunk 234 optimal weight: 0.8980 chunk 440 optimal weight: 10.0000 chunk 1589 optimal weight: 3.9990 chunk 665 optimal weight: 2.9990 chunk 1631 optimal weight: 5.9990 chunk 201 optimal weight: 4.9990 chunk 292 optimal weight: 7.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 36 ASN 0 82 ASN 1 82 ASN ** 1 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 82 ASN ** 5 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 241 GLN ** y 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 36 ASN ** AI 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 36 ASN ** AK 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 92 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.075141 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3173 r_free = 0.3173 target = 0.059752 restraints weight = 508797.578| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.061758 restraints weight = 269929.219| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.063039 restraints weight = 181429.363| |-----------------------------------------------------------------------------| r_work (final): 0.3257 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8453 moved from start: 1.1041 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 156960 Z= 0.207 Angle : 0.640 18.597 211360 Z= 0.318 Chirality : 0.037 0.253 24480 Planarity : 0.003 0.050 27280 Dihedral : 3.514 17.464 21680 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 14.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.27 % Favored : 95.73 % Rotamer: Outliers : 1.93 % Allowed : 19.18 % Favored : 78.89 % 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: 2.37 (0.06), residues: 19920 helix: 2.11 (0.04), residues: 16080 sheet: None (None), residues: 0 loop : -0.75 (0.11), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.000 TRP Y 45 HIS 0.005 0.001 HISAM 110 PHE 0.036 0.002 PHE C 62 TYR 0.013 0.001 TYR Y 132 ARG 0.006 0.000 ARG w 174 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 62308.92 seconds wall clock time: 1080 minutes 55.17 seconds (64855.17 seconds total)