Starting phenix.real_space_refine on Wed Mar 20 12:32:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/03_2024/3j9q_6270.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/03_2024/3j9q_6270.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/03_2024/3j9q_6270.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/03_2024/3j9q_6270.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/03_2024/3j9q_6270.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/03_2024/3j9q_6270.pdb" } resolution = 3.5 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 ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.010 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 288 5.16 5 C 62880 2.51 5 N 17280 2.21 5 O 19200 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 13": "OD1" <-> "OD2" Residue "A PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 86": "OE1" <-> "OE2" Residue "A ASP 144": "OD1" <-> "OD2" Residue "A ASP 163": "OD1" <-> "OD2" Residue "A GLU 164": "OE1" <-> "OE2" Residue "A ASP 182": "OD1" <-> "OD2" Residue "A ASP 189": "OD1" <-> "OD2" Residue "A PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 214": "OE1" <-> "OE2" Residue "A GLU 237": "OE1" <-> "OE2" Residue "A GLU 243": "OE1" <-> "OE2" Residue "A ASP 262": "OD1" <-> "OD2" Residue "A TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 275": "OD1" <-> "OD2" Residue "A PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 292": "OD1" <-> "OD2" Residue "A GLU 316": "OE1" <-> "OE2" Residue "A ASP 339": "OD1" <-> "OD2" Residue "A TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 361": "OD1" <-> "OD2" Residue "A GLU 366": "OE1" <-> "OE2" Residue "A ASP 376": "OD1" <-> "OD2" Residue "A GLU 381": "OE1" <-> "OE2" Residue "S PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 22": "OD1" <-> "OD2" Residue "S TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 50": "OD1" <-> "OD2" Residue "S GLU 57": "OE1" <-> "OE2" Residue "S PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 68": "OE1" <-> "OE2" Residue "S PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 137": "OD1" <-> "OD2" Residue "S GLU 143": "OE1" <-> "OE2" Residue "S ASP 165": "OD1" <-> "OD2" Residue "B ASP 13": "OD1" <-> "OD2" Residue "B PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 86": "OE1" <-> "OE2" Residue "B ASP 144": "OD1" <-> "OD2" Residue "B ASP 163": "OD1" <-> "OD2" Residue "B GLU 164": "OE1" <-> "OE2" Residue "B ASP 182": "OD1" <-> "OD2" Residue "B ASP 189": "OD1" <-> "OD2" Residue "B PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 214": "OE1" <-> "OE2" Residue "B GLU 237": "OE1" <-> "OE2" Residue "B GLU 243": "OE1" <-> "OE2" Residue "B ASP 262": "OD1" <-> "OD2" Residue "B TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 275": "OD1" <-> "OD2" Residue "B PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 292": "OD1" <-> "OD2" Residue "B GLU 316": "OE1" <-> "OE2" Residue "B ASP 339": "OD1" <-> "OD2" Residue "B TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 361": "OD1" <-> "OD2" Residue "B GLU 366": "OE1" <-> "OE2" Residue "B ASP 376": "OD1" <-> "OD2" Residue "B GLU 381": "OE1" <-> "OE2" Residue "C ASP 13": "OD1" <-> "OD2" Residue "C PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 86": "OE1" <-> "OE2" Residue "C ASP 144": "OD1" <-> "OD2" Residue "C ASP 163": "OD1" <-> "OD2" Residue "C GLU 164": "OE1" <-> "OE2" Residue "C ASP 182": "OD1" <-> "OD2" Residue "C ASP 189": "OD1" <-> "OD2" Residue "C PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 214": "OE1" <-> "OE2" Residue "C GLU 237": "OE1" <-> "OE2" Residue "C GLU 243": "OE1" <-> "OE2" Residue "C ASP 262": "OD1" <-> "OD2" Residue "C TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 275": "OD1" <-> "OD2" Residue "C PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 292": "OD1" <-> "OD2" Residue "C GLU 316": "OE1" <-> "OE2" Residue "C ASP 339": "OD1" <-> "OD2" Residue "C TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 361": "OD1" <-> "OD2" Residue "C GLU 366": "OE1" <-> "OE2" Residue "C ASP 376": "OD1" <-> "OD2" Residue "C GLU 381": "OE1" <-> "OE2" Residue "D ASP 13": "OD1" <-> "OD2" Residue "D PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 86": "OE1" <-> "OE2" Residue "D ASP 144": "OD1" <-> "OD2" Residue "D ASP 163": "OD1" <-> "OD2" Residue "D GLU 164": "OE1" <-> "OE2" Residue "D ASP 182": "OD1" <-> "OD2" Residue "D ASP 189": "OD1" <-> "OD2" Residue "D PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 214": "OE1" <-> "OE2" Residue "D GLU 237": "OE1" <-> "OE2" Residue "D GLU 243": "OE1" <-> "OE2" Residue "D ASP 262": "OD1" <-> "OD2" Residue "D TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 275": "OD1" <-> "OD2" Residue "D PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 292": "OD1" <-> "OD2" Residue "D GLU 316": "OE1" <-> "OE2" Residue "D ASP 339": "OD1" <-> "OD2" Residue "D TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 361": "OD1" <-> "OD2" Residue "D GLU 366": "OE1" <-> "OE2" Residue "D ASP 376": "OD1" <-> "OD2" Residue "D GLU 381": "OE1" <-> "OE2" Residue "E ASP 13": "OD1" <-> "OD2" Residue "E PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 86": "OE1" <-> "OE2" Residue "E ASP 144": "OD1" <-> "OD2" Residue "E ASP 163": "OD1" <-> "OD2" Residue "E GLU 164": "OE1" <-> "OE2" Residue "E ASP 182": "OD1" <-> "OD2" Residue "E ASP 189": "OD1" <-> "OD2" Residue "E PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 214": "OE1" <-> "OE2" Residue "E GLU 237": "OE1" <-> "OE2" Residue "E GLU 243": "OE1" <-> "OE2" Residue "E ASP 262": "OD1" <-> "OD2" Residue "E TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 275": "OD1" <-> "OD2" Residue "E PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 292": "OD1" <-> "OD2" Residue "E GLU 316": "OE1" <-> "OE2" Residue "E ASP 339": "OD1" <-> "OD2" Residue "E TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 361": "OD1" <-> "OD2" Residue "E GLU 366": "OE1" <-> "OE2" Residue "E ASP 376": "OD1" <-> "OD2" Residue "E GLU 381": "OE1" <-> "OE2" Residue "F ASP 13": "OD1" <-> "OD2" Residue "F PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 86": "OE1" <-> "OE2" Residue "F ASP 144": "OD1" <-> "OD2" Residue "F ASP 163": "OD1" <-> "OD2" Residue "F GLU 164": "OE1" <-> "OE2" Residue "F ASP 182": "OD1" <-> "OD2" Residue "F ASP 189": "OD1" <-> "OD2" Residue "F PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 214": "OE1" <-> "OE2" Residue "F GLU 237": "OE1" <-> "OE2" Residue "F GLU 243": "OE1" <-> "OE2" Residue "F ASP 262": "OD1" <-> "OD2" Residue "F TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 275": "OD1" <-> "OD2" Residue "F PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 292": "OD1" <-> "OD2" Residue "F GLU 316": "OE1" <-> "OE2" Residue "F ASP 339": "OD1" <-> "OD2" Residue "F TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 361": "OD1" <-> "OD2" Residue "F GLU 366": "OE1" <-> "OE2" Residue "F ASP 376": "OD1" <-> "OD2" Residue "F GLU 381": "OE1" <-> "OE2" Residue "G ASP 13": "OD1" <-> "OD2" Residue "G PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 86": "OE1" <-> "OE2" Residue "G ASP 144": "OD1" <-> "OD2" Residue "G ASP 163": "OD1" <-> "OD2" Residue "G GLU 164": "OE1" <-> "OE2" Residue "G ASP 182": "OD1" <-> "OD2" Residue "G ASP 189": "OD1" <-> "OD2" Residue "G PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 214": "OE1" <-> "OE2" Residue "G GLU 237": "OE1" <-> "OE2" Residue "G GLU 243": "OE1" <-> "OE2" Residue "G ASP 262": "OD1" <-> "OD2" Residue "G TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 275": "OD1" <-> "OD2" Residue "G PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 292": "OD1" <-> "OD2" Residue "G GLU 316": "OE1" <-> "OE2" Residue "G ASP 339": "OD1" <-> "OD2" Residue "G TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 361": "OD1" <-> "OD2" Residue "G GLU 366": "OE1" <-> "OE2" Residue "G ASP 376": "OD1" <-> "OD2" Residue "G GLU 381": "OE1" <-> "OE2" Residue "K ASP 13": "OD1" <-> "OD2" Residue "K PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 86": "OE1" <-> "OE2" Residue "K ASP 144": "OD1" <-> "OD2" Residue "K ASP 163": "OD1" <-> "OD2" Residue "K GLU 164": "OE1" <-> "OE2" Residue "K ASP 182": "OD1" <-> "OD2" Residue "K ASP 189": "OD1" <-> "OD2" Residue "K PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 214": "OE1" <-> "OE2" Residue "K GLU 237": "OE1" <-> "OE2" Residue "K GLU 243": "OE1" <-> "OE2" Residue "K ASP 262": "OD1" <-> "OD2" Residue "K TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 275": "OD1" <-> "OD2" Residue "K PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 292": "OD1" <-> "OD2" Residue "K GLU 316": "OE1" <-> "OE2" Residue "K ASP 339": "OD1" <-> "OD2" Residue "K TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 361": "OD1" <-> "OD2" Residue "K GLU 366": "OE1" <-> "OE2" Residue "K ASP 376": "OD1" <-> "OD2" Residue "K GLU 381": "OE1" <-> "OE2" Residue "I ASP 13": "OD1" <-> "OD2" Residue "I PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 86": "OE1" <-> "OE2" Residue "I ASP 144": "OD1" <-> "OD2" Residue "I ASP 163": "OD1" <-> "OD2" Residue "I GLU 164": "OE1" <-> "OE2" Residue "I ASP 182": "OD1" <-> "OD2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "I PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 214": "OE1" <-> "OE2" Residue "I GLU 237": "OE1" <-> "OE2" Residue "I GLU 243": "OE1" <-> "OE2" Residue "I ASP 262": "OD1" <-> "OD2" Residue "I TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 275": "OD1" <-> "OD2" Residue "I PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 292": "OD1" <-> "OD2" Residue "I GLU 316": "OE1" <-> "OE2" Residue "I ASP 339": "OD1" <-> "OD2" Residue "I TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 361": "OD1" <-> "OD2" Residue "I GLU 366": "OE1" <-> "OE2" Residue "I ASP 376": "OD1" <-> "OD2" Residue "I GLU 381": "OE1" <-> "OE2" Residue "O ASP 13": "OD1" <-> "OD2" Residue "O PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 86": "OE1" <-> "OE2" Residue "O ASP 144": "OD1" <-> "OD2" Residue "O ASP 163": "OD1" <-> "OD2" Residue "O GLU 164": "OE1" <-> "OE2" Residue "O ASP 182": "OD1" <-> "OD2" Residue "O ASP 189": "OD1" <-> "OD2" Residue "O PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 214": "OE1" <-> "OE2" Residue "O GLU 237": "OE1" <-> "OE2" Residue "O GLU 243": "OE1" <-> "OE2" Residue "O ASP 262": "OD1" <-> "OD2" Residue "O TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 275": "OD1" <-> "OD2" Residue "O PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 292": "OD1" <-> "OD2" Residue "O GLU 316": "OE1" <-> "OE2" Residue "O ASP 339": "OD1" <-> "OD2" Residue "O TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 361": "OD1" <-> "OD2" Residue "O GLU 366": "OE1" <-> "OE2" Residue "O ASP 376": "OD1" <-> "OD2" Residue "O GLU 381": "OE1" <-> "OE2" Residue "M ASP 13": "OD1" <-> "OD2" Residue "M PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 86": "OE1" <-> "OE2" Residue "M ASP 144": "OD1" <-> "OD2" Residue "M ASP 163": "OD1" <-> "OD2" Residue "M GLU 164": "OE1" <-> "OE2" Residue "M ASP 182": "OD1" <-> "OD2" Residue "M ASP 189": "OD1" <-> "OD2" Residue "M PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 214": "OE1" <-> "OE2" Residue "M GLU 237": "OE1" <-> "OE2" Residue "M GLU 243": "OE1" <-> "OE2" Residue "M ASP 262": "OD1" <-> "OD2" Residue "M TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 275": "OD1" <-> "OD2" Residue "M PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 292": "OD1" <-> "OD2" Residue "M GLU 316": "OE1" <-> "OE2" Residue "M ASP 339": "OD1" <-> "OD2" Residue "M TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 361": "OD1" <-> "OD2" Residue "M GLU 366": "OE1" <-> "OE2" Residue "M ASP 376": "OD1" <-> "OD2" Residue "M GLU 381": "OE1" <-> "OE2" Residue "Q ASP 13": "OD1" <-> "OD2" Residue "Q PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 86": "OE1" <-> "OE2" Residue "Q ASP 144": "OD1" <-> "OD2" Residue "Q ASP 163": "OD1" <-> "OD2" Residue "Q GLU 164": "OE1" <-> "OE2" Residue "Q ASP 182": "OD1" <-> "OD2" Residue "Q ASP 189": "OD1" <-> "OD2" Residue "Q PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 214": "OE1" <-> "OE2" Residue "Q GLU 237": "OE1" <-> "OE2" Residue "Q GLU 243": "OE1" <-> "OE2" Residue "Q ASP 262": "OD1" <-> "OD2" Residue "Q TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 275": "OD1" <-> "OD2" Residue "Q PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 292": "OD1" <-> "OD2" Residue "Q GLU 316": "OE1" <-> "OE2" Residue "Q ASP 339": "OD1" <-> "OD2" Residue "Q TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 361": "OD1" <-> "OD2" Residue "Q GLU 366": "OE1" <-> "OE2" Residue "Q ASP 376": "OD1" <-> "OD2" Residue "Q GLU 381": "OE1" <-> "OE2" Residue "H ASP 13": "OD1" <-> "OD2" Residue "H PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 86": "OE1" <-> "OE2" Residue "H ASP 144": "OD1" <-> "OD2" Residue "H ASP 163": "OD1" <-> "OD2" Residue "H GLU 164": "OE1" <-> "OE2" Residue "H ASP 182": "OD1" <-> "OD2" Residue "H ASP 189": "OD1" <-> "OD2" Residue "H PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 214": "OE1" <-> "OE2" Residue "H GLU 237": "OE1" <-> "OE2" Residue "H GLU 243": "OE1" <-> "OE2" Residue "H ASP 262": "OD1" <-> "OD2" Residue "H TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 275": "OD1" <-> "OD2" Residue "H PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 292": "OD1" <-> "OD2" Residue "H GLU 316": "OE1" <-> "OE2" Residue "H ASP 339": "OD1" <-> "OD2" Residue "H TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 361": "OD1" <-> "OD2" Residue "H GLU 366": "OE1" <-> "OE2" Residue "H ASP 376": "OD1" <-> "OD2" Residue "H GLU 381": "OE1" <-> "OE2" Residue "L ASP 13": "OD1" <-> "OD2" Residue "L PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 86": "OE1" <-> "OE2" Residue "L ASP 144": "OD1" <-> "OD2" Residue "L ASP 163": "OD1" <-> "OD2" Residue "L GLU 164": "OE1" <-> "OE2" Residue "L ASP 182": "OD1" <-> "OD2" Residue "L ASP 189": "OD1" <-> "OD2" Residue "L PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 214": "OE1" <-> "OE2" Residue "L GLU 237": "OE1" <-> "OE2" Residue "L GLU 243": "OE1" <-> "OE2" Residue "L ASP 262": "OD1" <-> "OD2" Residue "L TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 275": "OD1" <-> "OD2" Residue "L PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 292": "OD1" <-> "OD2" Residue "L GLU 316": "OE1" <-> "OE2" Residue "L ASP 339": "OD1" <-> "OD2" Residue "L TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 361": "OD1" <-> "OD2" Residue "L GLU 366": "OE1" <-> "OE2" Residue "L ASP 376": "OD1" <-> "OD2" Residue "L GLU 381": "OE1" <-> "OE2" Residue "J ASP 13": "OD1" <-> "OD2" Residue "J PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 86": "OE1" <-> "OE2" Residue "J ASP 144": "OD1" <-> "OD2" Residue "J ASP 163": "OD1" <-> "OD2" Residue "J GLU 164": "OE1" <-> "OE2" Residue "J ASP 182": "OD1" <-> "OD2" Residue "J ASP 189": "OD1" <-> "OD2" Residue "J PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 214": "OE1" <-> "OE2" Residue "J GLU 237": "OE1" <-> "OE2" Residue "J GLU 243": "OE1" <-> "OE2" Residue "J ASP 262": "OD1" <-> "OD2" Residue "J TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 275": "OD1" <-> "OD2" Residue "J PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 292": "OD1" <-> "OD2" Residue "J GLU 316": "OE1" <-> "OE2" Residue "J ASP 339": "OD1" <-> "OD2" Residue "J TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 361": "OD1" <-> "OD2" Residue "J GLU 366": "OE1" <-> "OE2" Residue "J ASP 376": "OD1" <-> "OD2" Residue "J GLU 381": "OE1" <-> "OE2" Residue "P ASP 13": "OD1" <-> "OD2" Residue "P PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 86": "OE1" <-> "OE2" Residue "P ASP 144": "OD1" <-> "OD2" Residue "P ASP 163": "OD1" <-> "OD2" Residue "P GLU 164": "OE1" <-> "OE2" Residue "P ASP 182": "OD1" <-> "OD2" Residue "P ASP 189": "OD1" <-> "OD2" Residue "P PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 214": "OE1" <-> "OE2" Residue "P GLU 237": "OE1" <-> "OE2" Residue "P GLU 243": "OE1" <-> "OE2" Residue "P ASP 262": "OD1" <-> "OD2" Residue "P TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 275": "OD1" <-> "OD2" Residue "P PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 292": "OD1" <-> "OD2" Residue "P GLU 316": "OE1" <-> "OE2" Residue "P ASP 339": "OD1" <-> "OD2" Residue "P TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 361": "OD1" <-> "OD2" Residue "P GLU 366": "OE1" <-> "OE2" Residue "P ASP 376": "OD1" <-> "OD2" Residue "P GLU 381": "OE1" <-> "OE2" Residue "N ASP 13": "OD1" <-> "OD2" Residue "N PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 86": "OE1" <-> "OE2" Residue "N ASP 144": "OD1" <-> "OD2" Residue "N ASP 163": "OD1" <-> "OD2" Residue "N GLU 164": "OE1" <-> "OE2" Residue "N ASP 182": "OD1" <-> "OD2" Residue "N ASP 189": "OD1" <-> "OD2" Residue "N PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 214": "OE1" <-> "OE2" Residue "N GLU 237": "OE1" <-> "OE2" Residue "N GLU 243": "OE1" <-> "OE2" Residue "N ASP 262": "OD1" <-> "OD2" Residue "N TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 275": "OD1" <-> "OD2" Residue "N PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 292": "OD1" <-> "OD2" Residue "N GLU 316": "OE1" <-> "OE2" Residue "N ASP 339": "OD1" <-> "OD2" Residue "N TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 361": "OD1" <-> "OD2" Residue "N GLU 366": "OE1" <-> "OE2" Residue "N ASP 376": "OD1" <-> "OD2" Residue "N GLU 381": "OE1" <-> "OE2" Residue "R ASP 13": "OD1" <-> "OD2" Residue "R PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 86": "OE1" <-> "OE2" Residue "R ASP 144": "OD1" <-> "OD2" Residue "R ASP 163": "OD1" <-> "OD2" Residue "R GLU 164": "OE1" <-> "OE2" Residue "R ASP 182": "OD1" <-> "OD2" Residue "R ASP 189": "OD1" <-> "OD2" Residue "R PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 214": "OE1" <-> "OE2" Residue "R GLU 237": "OE1" <-> "OE2" Residue "R GLU 243": "OE1" <-> "OE2" Residue "R ASP 262": "OD1" <-> "OD2" Residue "R TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 275": "OD1" <-> "OD2" Residue "R PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 292": "OD1" <-> "OD2" Residue "R GLU 316": "OE1" <-> "OE2" Residue "R ASP 339": "OD1" <-> "OD2" Residue "R TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 361": "OD1" <-> "OD2" Residue "R GLU 366": "OE1" <-> "OE2" Residue "R ASP 376": "OD1" <-> "OD2" Residue "R GLU 381": "OE1" <-> "OE2" Residue "X ASP 13": "OD1" <-> "OD2" Residue "X PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 86": "OE1" <-> "OE2" Residue "X ASP 144": "OD1" <-> "OD2" Residue "X ASP 163": "OD1" <-> "OD2" Residue "X GLU 164": "OE1" <-> "OE2" Residue "X ASP 182": "OD1" <-> "OD2" Residue "X ASP 189": "OD1" <-> "OD2" Residue "X PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 214": "OE1" <-> "OE2" Residue "X GLU 237": "OE1" <-> "OE2" Residue "X GLU 243": "OE1" <-> "OE2" Residue "X ASP 262": "OD1" <-> "OD2" Residue "X TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 275": "OD1" <-> "OD2" Residue "X PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 292": "OD1" <-> "OD2" Residue "X GLU 316": "OE1" <-> "OE2" Residue "X ASP 339": "OD1" <-> "OD2" Residue "X TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 361": "OD1" <-> "OD2" Residue "X GLU 366": "OE1" <-> "OE2" Residue "X ASP 376": "OD1" <-> "OD2" Residue "X GLU 381": "OE1" <-> "OE2" Residue "d ASP 13": "OD1" <-> "OD2" Residue "d PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 86": "OE1" <-> "OE2" Residue "d ASP 144": "OD1" <-> "OD2" Residue "d ASP 163": "OD1" <-> "OD2" Residue "d GLU 164": "OE1" <-> "OE2" Residue "d ASP 182": "OD1" <-> "OD2" Residue "d ASP 189": "OD1" <-> "OD2" Residue "d PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 214": "OE1" <-> "OE2" Residue "d GLU 237": "OE1" <-> "OE2" Residue "d GLU 243": "OE1" <-> "OE2" Residue "d ASP 262": "OD1" <-> "OD2" Residue "d TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 275": "OD1" <-> "OD2" Residue "d PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 292": "OD1" <-> "OD2" Residue "d GLU 316": "OE1" <-> "OE2" Residue "d ASP 339": "OD1" <-> "OD2" Residue "d TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 361": "OD1" <-> "OD2" Residue "d GLU 366": "OE1" <-> "OE2" Residue "d ASP 376": "OD1" <-> "OD2" Residue "d GLU 381": "OE1" <-> "OE2" Residue "a ASP 13": "OD1" <-> "OD2" Residue "a PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 86": "OE1" <-> "OE2" Residue "a ASP 144": "OD1" <-> "OD2" Residue "a ASP 163": "OD1" <-> "OD2" Residue "a GLU 164": "OE1" <-> "OE2" Residue "a ASP 182": "OD1" <-> "OD2" Residue "a ASP 189": "OD1" <-> "OD2" Residue "a PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 214": "OE1" <-> "OE2" Residue "a GLU 237": "OE1" <-> "OE2" Residue "a GLU 243": "OE1" <-> "OE2" Residue "a ASP 262": "OD1" <-> "OD2" Residue "a TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 275": "OD1" <-> "OD2" Residue "a PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 292": "OD1" <-> "OD2" Residue "a GLU 316": "OE1" <-> "OE2" Residue "a ASP 339": "OD1" <-> "OD2" Residue "a TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 361": "OD1" <-> "OD2" Residue "a GLU 366": "OE1" <-> "OE2" Residue "a ASP 376": "OD1" <-> "OD2" Residue "a GLU 381": "OE1" <-> "OE2" Residue "j ASP 13": "OD1" <-> "OD2" Residue "j PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 86": "OE1" <-> "OE2" Residue "j ASP 144": "OD1" <-> "OD2" Residue "j ASP 163": "OD1" <-> "OD2" Residue "j GLU 164": "OE1" <-> "OE2" Residue "j ASP 182": "OD1" <-> "OD2" Residue "j ASP 189": "OD1" <-> "OD2" Residue "j PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 214": "OE1" <-> "OE2" Residue "j GLU 237": "OE1" <-> "OE2" Residue "j GLU 243": "OE1" <-> "OE2" Residue "j ASP 262": "OD1" <-> "OD2" Residue "j TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 275": "OD1" <-> "OD2" Residue "j PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 292": "OD1" <-> "OD2" Residue "j GLU 316": "OE1" <-> "OE2" Residue "j ASP 339": "OD1" <-> "OD2" Residue "j TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 361": "OD1" <-> "OD2" Residue "j GLU 366": "OE1" <-> "OE2" Residue "j ASP 376": "OD1" <-> "OD2" Residue "j GLU 381": "OE1" <-> "OE2" Residue "g ASP 13": "OD1" <-> "OD2" Residue "g PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 86": "OE1" <-> "OE2" Residue "g ASP 144": "OD1" <-> "OD2" Residue "g ASP 163": "OD1" <-> "OD2" Residue "g GLU 164": "OE1" <-> "OE2" Residue "g ASP 182": "OD1" <-> "OD2" Residue "g ASP 189": "OD1" <-> "OD2" Residue "g PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 214": "OE1" <-> "OE2" Residue "g GLU 237": "OE1" <-> "OE2" Residue "g GLU 243": "OE1" <-> "OE2" Residue "g ASP 262": "OD1" <-> "OD2" Residue "g TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 275": "OD1" <-> "OD2" Residue "g PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 292": "OD1" <-> "OD2" Residue "g GLU 316": "OE1" <-> "OE2" Residue "g ASP 339": "OD1" <-> "OD2" Residue "g TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 361": "OD1" <-> "OD2" Residue "g GLU 366": "OE1" <-> "OE2" Residue "g ASP 376": "OD1" <-> "OD2" Residue "g GLU 381": "OE1" <-> "OE2" Residue "m ASP 13": "OD1" <-> "OD2" Residue "m PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 86": "OE1" <-> "OE2" Residue "m ASP 144": "OD1" <-> "OD2" Residue "m ASP 163": "OD1" <-> "OD2" Residue "m GLU 164": "OE1" <-> "OE2" Residue "m ASP 182": "OD1" <-> "OD2" Residue "m ASP 189": "OD1" <-> "OD2" Residue "m PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 214": "OE1" <-> "OE2" Residue "m GLU 237": "OE1" <-> "OE2" Residue "m GLU 243": "OE1" <-> "OE2" Residue "m ASP 262": "OD1" <-> "OD2" Residue "m TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 275": "OD1" <-> "OD2" Residue "m PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 292": "OD1" <-> "OD2" Residue "m GLU 316": "OE1" <-> "OE2" Residue "m ASP 339": "OD1" <-> "OD2" Residue "m TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 361": "OD1" <-> "OD2" Residue "m GLU 366": "OE1" <-> "OE2" Residue "m ASP 376": "OD1" <-> "OD2" Residue "m GLU 381": "OE1" <-> "OE2" Residue "U PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 22": "OD1" <-> "OD2" Residue "U TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 50": "OD1" <-> "OD2" Residue "U GLU 57": "OE1" <-> "OE2" Residue "U PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 68": "OE1" <-> "OE2" Residue "U PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 137": "OD1" <-> "OD2" Residue "U GLU 143": "OE1" <-> "OE2" Residue "U ASP 165": "OD1" <-> "OD2" Residue "T PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 22": "OD1" <-> "OD2" Residue "T TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 50": "OD1" <-> "OD2" Residue "T GLU 57": "OE1" <-> "OE2" Residue "T PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 68": "OE1" <-> "OE2" Residue "T PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 137": "OD1" <-> "OD2" Residue "T GLU 143": "OE1" <-> "OE2" Residue "T ASP 165": "OD1" <-> "OD2" Residue "W PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 22": "OD1" <-> "OD2" Residue "W TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 50": "OD1" <-> "OD2" Residue "W GLU 57": "OE1" <-> "OE2" Residue "W PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 68": "OE1" <-> "OE2" Residue "W PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 137": "OD1" <-> "OD2" Residue "W GLU 143": "OE1" <-> "OE2" Residue "W ASP 165": "OD1" <-> "OD2" Residue "V PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 22": "OD1" <-> "OD2" Residue "V TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 50": "OD1" <-> "OD2" Residue "V GLU 57": "OE1" <-> "OE2" Residue "V PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 68": "OE1" <-> "OE2" Residue "V PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 137": "OD1" <-> "OD2" Residue "V GLU 143": "OE1" <-> "OE2" Residue "V ASP 165": "OD1" <-> "OD2" Residue "Z PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 22": "OD1" <-> "OD2" Residue "Z TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 50": "OD1" <-> "OD2" Residue "Z GLU 57": "OE1" <-> "OE2" Residue "Z PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 68": "OE1" <-> "OE2" Residue "Z PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 137": "OD1" <-> "OD2" Residue "Z GLU 143": "OE1" <-> "OE2" Residue "Z ASP 165": "OD1" <-> "OD2" Residue "Y PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 22": "OD1" <-> "OD2" Residue "Y TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 50": "OD1" <-> "OD2" Residue "Y GLU 57": "OE1" <-> "OE2" Residue "Y PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 68": "OE1" <-> "OE2" Residue "Y PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 137": "OD1" <-> "OD2" Residue "Y GLU 143": "OE1" <-> "OE2" Residue "Y ASP 165": "OD1" <-> "OD2" Residue "e PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 22": "OD1" <-> "OD2" Residue "e TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 50": "OD1" <-> "OD2" Residue "e GLU 57": "OE1" <-> "OE2" Residue "e PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 68": "OE1" <-> "OE2" Residue "e PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 137": "OD1" <-> "OD2" Residue "e GLU 143": "OE1" <-> "OE2" Residue "e ASP 165": "OD1" <-> "OD2" Residue "b PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 22": "OD1" <-> "OD2" Residue "b TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 50": "OD1" <-> "OD2" Residue "b GLU 57": "OE1" <-> "OE2" Residue "b PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 68": "OE1" <-> "OE2" Residue "b PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 137": "OD1" <-> "OD2" Residue "b GLU 143": "OE1" <-> "OE2" Residue "b ASP 165": "OD1" <-> "OD2" Residue "k PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 22": "OD1" <-> "OD2" Residue "k TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 50": "OD1" <-> "OD2" Residue "k GLU 57": "OE1" <-> "OE2" Residue "k PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 68": "OE1" <-> "OE2" Residue "k PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 137": "OD1" <-> "OD2" Residue "k GLU 143": "OE1" <-> "OE2" Residue "k ASP 165": "OD1" <-> "OD2" Residue "h PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 22": "OD1" <-> "OD2" Residue "h TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 50": "OD1" <-> "OD2" Residue "h GLU 57": "OE1" <-> "OE2" Residue "h PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 68": "OE1" <-> "OE2" Residue "h PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 137": "OD1" <-> "OD2" Residue "h GLU 143": "OE1" <-> "OE2" Residue "h ASP 165": "OD1" <-> "OD2" Residue "n PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 22": "OD1" <-> "OD2" Residue "n TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 50": "OD1" <-> "OD2" Residue "n GLU 57": "OE1" <-> "OE2" Residue "n PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 68": "OE1" <-> "OE2" Residue "n PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 137": "OD1" <-> "OD2" Residue "n GLU 143": "OE1" <-> "OE2" Residue "n ASP 165": "OD1" <-> "OD2" Residue "c PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 22": "OD1" <-> "OD2" Residue "c TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 50": "OD1" <-> "OD2" Residue "c GLU 57": "OE1" <-> "OE2" Residue "c PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 68": "OE1" <-> "OE2" Residue "c PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 137": "OD1" <-> "OD2" Residue "c GLU 143": "OE1" <-> "OE2" Residue "c ASP 165": "OD1" <-> "OD2" Residue "i PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 22": "OD1" <-> "OD2" Residue "i TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 50": "OD1" <-> "OD2" Residue "i GLU 57": "OE1" <-> "OE2" Residue "i PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 68": "OE1" <-> "OE2" Residue "i PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 137": "OD1" <-> "OD2" Residue "i GLU 143": "OE1" <-> "OE2" Residue "i ASP 165": "OD1" <-> "OD2" Residue "f PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 22": "OD1" <-> "OD2" Residue "f TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 50": "OD1" <-> "OD2" Residue "f GLU 57": "OE1" <-> "OE2" Residue "f PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "f PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 137": "OD1" <-> "OD2" Residue "f GLU 143": "OE1" <-> "OE2" Residue "f ASP 165": "OD1" <-> "OD2" Residue "o PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 22": "OD1" <-> "OD2" Residue "o TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 50": "OD1" <-> "OD2" Residue "o GLU 57": "OE1" <-> "OE2" Residue "o PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 68": "OE1" <-> "OE2" Residue "o PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 137": "OD1" <-> "OD2" Residue "o GLU 143": "OE1" <-> "OE2" Residue "o ASP 165": "OD1" <-> "OD2" Residue "l PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 22": "OD1" <-> "OD2" Residue "l TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 50": "OD1" <-> "OD2" Residue "l GLU 57": "OE1" <-> "OE2" Residue "l PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 68": "OE1" <-> "OE2" Residue "l PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 137": "OD1" <-> "OD2" Residue "l GLU 143": "OE1" <-> "OE2" Residue "l ASP 165": "OD1" <-> "OD2" Residue "p PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 22": "OD1" <-> "OD2" Residue "p TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 50": "OD1" <-> "OD2" Residue "p GLU 57": "OE1" <-> "OE2" Residue "p PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 68": "OE1" <-> "OE2" Residue "p PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 137": "OD1" <-> "OD2" Residue "p GLU 143": "OE1" <-> "OE2" Residue "p ASP 165": "OD1" <-> "OD2" Residue "q PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 22": "OD1" <-> "OD2" Residue "q TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 50": "OD1" <-> "OD2" Residue "q GLU 57": "OE1" <-> "OE2" Residue "q PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 68": "OE1" <-> "OE2" Residue "q PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 137": "OD1" <-> "OD2" Residue "q GLU 143": "OE1" <-> "OE2" Residue "q ASP 165": "OD1" <-> "OD2" Residue "s PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 22": "OD1" <-> "OD2" Residue "s TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 50": "OD1" <-> "OD2" Residue "s GLU 57": "OE1" <-> "OE2" Residue "s PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 68": "OE1" <-> "OE2" Residue "s PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 137": "OD1" <-> "OD2" Residue "s GLU 143": "OE1" <-> "OE2" Residue "s ASP 165": "OD1" <-> "OD2" Residue "r PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 22": "OD1" <-> "OD2" Residue "r TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 50": "OD1" <-> "OD2" Residue "r GLU 57": "OE1" <-> "OE2" Residue "r PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 68": "OE1" <-> "OE2" Residue "r PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 137": "OD1" <-> "OD2" Residue "r GLU 143": "OE1" <-> "OE2" Residue "r ASP 165": "OD1" <-> "OD2" Residue "u PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 22": "OD1" <-> "OD2" Residue "u TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 50": "OD1" <-> "OD2" Residue "u GLU 57": "OE1" <-> "OE2" Residue "u PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 68": "OE1" <-> "OE2" Residue "u PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 137": "OD1" <-> "OD2" Residue "u GLU 143": "OE1" <-> "OE2" Residue "u ASP 165": "OD1" <-> "OD2" Residue "t PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 22": "OD1" <-> "OD2" Residue "t TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 50": "OD1" <-> "OD2" Residue "t GLU 57": "OE1" <-> "OE2" Residue "t PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 68": "OE1" <-> "OE2" Residue "t PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 137": "OD1" <-> "OD2" Residue "t GLU 143": "OE1" <-> "OE2" Residue "t ASP 165": "OD1" <-> "OD2" Residue "v PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 22": "OD1" <-> "OD2" Residue "v TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 50": "OD1" <-> "OD2" Residue "v GLU 57": "OE1" <-> "OE2" Residue "v PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 68": "OE1" <-> "OE2" Residue "v PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 137": "OD1" <-> "OD2" Residue "v GLU 143": "OE1" <-> "OE2" Residue "v ASP 165": "OD1" <-> "OD2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 99648 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "S" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "B" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "C" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "D" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "E" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "F" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "G" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "K" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "I" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "O" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "M" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "Q" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "H" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "L" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "J" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "P" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "N" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "R" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "X" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "d" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "a" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "j" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "g" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "m" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "U" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "T" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "W" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "V" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "Z" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "Y" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "e" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "b" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "k" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "h" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "n" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "c" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "i" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "f" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "o" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "l" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "p" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "q" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "s" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "r" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "u" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "t" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "v" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Time building chain proxies: 40.14, per 1000 atoms: 0.40 Number of scatterers: 99648 At special positions: 0 Unit cell: (193.2, 193.2, 217.488, 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 288 16.00 O 19200 8.00 N 17280 7.00 C 62880 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: 32.83 Conformation dependent library (CDL) restraints added in 13.8 seconds 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24144 Finding SS restraints... Secondary structure from input PDB file: 384 helices and 216 sheets defined 28.7% alpha, 12.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.28 Creating SS restraints... Processing helix chain 'A' and resid 51 through 59 Processing helix chain 'A' and resid 63 through 74 Processing helix chain 'A' and resid 90 through 100 Processing helix chain 'A' and resid 109 through 115 Processing helix chain 'A' and resid 116 through 121 Processing helix chain 'A' and resid 136 through 149 Processing helix chain 'A' and resid 163 through 171 Processing helix chain 'A' and resid 200 through 214 Processing helix chain 'A' and resid 245 through 251 Processing helix chain 'A' and resid 275 through 279 Processing helix chain 'A' and resid 280 through 296 removed outlier: 4.242A pdb=" N MET A 291 " --> pdb=" O MET A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 302 Processing helix chain 'A' and resid 309 through 328 Processing helix chain 'A' and resid 344 through 350 Processing helix chain 'S' and resid 69 through 73 Processing helix chain 'S' and resid 159 through 167 removed outlier: 3.875A pdb=" N ASN S 164 " --> pdb=" O ALA S 160 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP S 165 " --> pdb=" O GLY S 161 " (cutoff:3.500A) Processing helix chain 'B' and resid 51 through 59 Processing helix chain 'B' and resid 63 through 74 Processing helix chain 'B' and resid 90 through 100 Processing helix chain 'B' and resid 109 through 115 Processing helix chain 'B' and resid 116 through 121 Processing helix chain 'B' and resid 136 through 149 Processing helix chain 'B' and resid 163 through 171 Processing helix chain 'B' and resid 200 through 214 Processing helix chain 'B' and resid 245 through 251 Processing helix chain 'B' and resid 275 through 279 Processing helix chain 'B' and resid 280 through 296 removed outlier: 4.220A pdb=" N MET B 291 " --> pdb=" O MET B 287 " (cutoff:3.500A) Processing helix chain 'B' and resid 298 through 302 Processing helix chain 'B' and resid 309 through 328 Processing helix chain 'B' and resid 344 through 350 Processing helix chain 'C' and resid 51 through 59 Processing helix chain 'C' and resid 63 through 74 Processing helix chain 'C' and resid 90 through 100 Processing helix chain 'C' and resid 109 through 115 Processing helix chain 'C' and resid 116 through 121 Processing helix chain 'C' and resid 136 through 149 Processing helix chain 'C' and resid 163 through 171 Processing helix chain 'C' and resid 200 through 214 Processing helix chain 'C' and resid 245 through 251 Processing helix chain 'C' and resid 275 through 279 Processing helix chain 'C' and resid 280 through 296 removed outlier: 4.224A pdb=" N MET C 291 " --> pdb=" O MET C 287 " (cutoff:3.500A) Processing helix chain 'C' and resid 298 through 302 Processing helix chain 'C' and resid 309 through 328 Processing helix chain 'C' and resid 344 through 350 Processing helix chain 'D' and resid 51 through 59 Processing helix chain 'D' and resid 63 through 74 Processing helix chain 'D' and resid 90 through 100 Processing helix chain 'D' and resid 109 through 115 Processing helix chain 'D' and resid 116 through 121 Processing helix chain 'D' and resid 136 through 149 Processing helix chain 'D' and resid 163 through 171 Processing helix chain 'D' and resid 200 through 214 Processing helix chain 'D' and resid 245 through 251 Processing helix chain 'D' and resid 275 through 279 Processing helix chain 'D' and resid 280 through 296 removed outlier: 4.243A pdb=" N MET D 291 " --> pdb=" O MET D 287 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 302 Processing helix chain 'D' and resid 309 through 328 Processing helix chain 'D' and resid 344 through 350 Processing helix chain 'E' and resid 51 through 59 Processing helix chain 'E' and resid 63 through 74 Processing helix chain 'E' and resid 90 through 100 Processing helix chain 'E' and resid 109 through 115 Processing helix chain 'E' and resid 116 through 121 Processing helix chain 'E' and resid 136 through 149 Processing helix chain 'E' and resid 163 through 171 Processing helix chain 'E' and resid 200 through 214 Processing helix chain 'E' and resid 245 through 251 Processing helix chain 'E' and resid 275 through 279 Processing helix chain 'E' and resid 280 through 296 removed outlier: 4.219A pdb=" N MET E 291 " --> pdb=" O MET E 287 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 302 Processing helix chain 'E' and resid 309 through 328 Processing helix chain 'E' and resid 344 through 350 Processing helix chain 'F' and resid 51 through 59 Processing helix chain 'F' and resid 63 through 74 Processing helix chain 'F' and resid 90 through 100 Processing helix chain 'F' and resid 109 through 115 Processing helix chain 'F' and resid 116 through 121 Processing helix chain 'F' and resid 136 through 149 Processing helix chain 'F' and resid 163 through 171 Processing helix chain 'F' and resid 200 through 214 Processing helix chain 'F' and resid 245 through 251 Processing helix chain 'F' and resid 275 through 279 Processing helix chain 'F' and resid 280 through 296 removed outlier: 4.242A pdb=" N MET F 291 " --> pdb=" O MET F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 298 through 302 Processing helix chain 'F' and resid 309 through 328 Processing helix chain 'F' and resid 344 through 350 Processing helix chain 'G' and resid 51 through 59 Processing helix chain 'G' and resid 63 through 74 Processing helix chain 'G' and resid 90 through 100 Processing helix chain 'G' and resid 109 through 115 Processing helix chain 'G' and resid 116 through 121 Processing helix chain 'G' and resid 136 through 149 Processing helix chain 'G' and resid 163 through 171 Processing helix chain 'G' and resid 200 through 214 Processing helix chain 'G' and resid 245 through 251 Processing helix chain 'G' and resid 275 through 279 Processing helix chain 'G' and resid 280 through 296 removed outlier: 4.240A pdb=" N MET G 291 " --> pdb=" O MET G 287 " (cutoff:3.500A) Processing helix chain 'G' and resid 298 through 302 Processing helix chain 'G' and resid 309 through 328 Processing helix chain 'G' and resid 344 through 350 Processing helix chain 'K' and resid 51 through 59 Processing helix chain 'K' and resid 63 through 74 Processing helix chain 'K' and resid 90 through 100 Processing helix chain 'K' and resid 109 through 115 Processing helix chain 'K' and resid 116 through 121 Processing helix chain 'K' and resid 136 through 149 Processing helix chain 'K' and resid 163 through 171 Processing helix chain 'K' and resid 200 through 214 Processing helix chain 'K' and resid 245 through 251 Processing helix chain 'K' and resid 275 through 279 Processing helix chain 'K' and resid 280 through 296 removed outlier: 4.221A pdb=" N MET K 291 " --> pdb=" O MET K 287 " (cutoff:3.500A) Processing helix chain 'K' and resid 298 through 302 Processing helix chain 'K' and resid 309 through 328 Processing helix chain 'K' and resid 344 through 350 Processing helix chain 'I' and resid 51 through 59 Processing helix chain 'I' and resid 63 through 74 Processing helix chain 'I' and resid 90 through 100 Processing helix chain 'I' and resid 109 through 115 Processing helix chain 'I' and resid 116 through 121 Processing helix chain 'I' and resid 136 through 149 Processing helix chain 'I' and resid 163 through 171 Processing helix chain 'I' and resid 200 through 214 Processing helix chain 'I' and resid 245 through 251 Processing helix chain 'I' and resid 275 through 279 Processing helix chain 'I' and resid 280 through 296 removed outlier: 4.241A pdb=" N MET I 291 " --> pdb=" O MET I 287 " (cutoff:3.500A) Processing helix chain 'I' and resid 298 through 302 Processing helix chain 'I' and resid 309 through 328 Processing helix chain 'I' and resid 344 through 350 Processing helix chain 'O' and resid 51 through 59 Processing helix chain 'O' and resid 63 through 74 Processing helix chain 'O' and resid 90 through 100 Processing helix chain 'O' and resid 109 through 115 Processing helix chain 'O' and resid 116 through 121 Processing helix chain 'O' and resid 136 through 149 Processing helix chain 'O' and resid 163 through 171 Processing helix chain 'O' and resid 200 through 214 Processing helix chain 'O' and resid 245 through 251 Processing helix chain 'O' and resid 275 through 279 Processing helix chain 'O' and resid 280 through 296 removed outlier: 4.220A pdb=" N MET O 291 " --> pdb=" O MET O 287 " (cutoff:3.500A) Processing helix chain 'O' and resid 298 through 302 Processing helix chain 'O' and resid 309 through 328 Processing helix chain 'O' and resid 344 through 350 Processing helix chain 'M' and resid 51 through 59 Processing helix chain 'M' and resid 63 through 74 Processing helix chain 'M' and resid 90 through 100 Processing helix chain 'M' and resid 109 through 115 Processing helix chain 'M' and resid 116 through 121 Processing helix chain 'M' and resid 136 through 149 Processing helix chain 'M' and resid 163 through 171 Processing helix chain 'M' and resid 200 through 214 Processing helix chain 'M' and resid 245 through 251 Processing helix chain 'M' and resid 275 through 279 Processing helix chain 'M' and resid 280 through 296 removed outlier: 4.221A pdb=" N MET M 291 " --> pdb=" O MET M 287 " (cutoff:3.500A) Processing helix chain 'M' and resid 298 through 302 Processing helix chain 'M' and resid 309 through 328 Processing helix chain 'M' and resid 344 through 350 Processing helix chain 'Q' and resid 51 through 59 Processing helix chain 'Q' and resid 63 through 74 Processing helix chain 'Q' and resid 90 through 100 Processing helix chain 'Q' and resid 109 through 115 Processing helix chain 'Q' and resid 116 through 121 Processing helix chain 'Q' and resid 136 through 149 Processing helix chain 'Q' and resid 163 through 171 Processing helix chain 'Q' and resid 200 through 214 Processing helix chain 'Q' and resid 245 through 251 Processing helix chain 'Q' and resid 275 through 279 Processing helix chain 'Q' and resid 280 through 296 removed outlier: 4.218A pdb=" N MET Q 291 " --> pdb=" O MET Q 287 " (cutoff:3.500A) Processing helix chain 'Q' and resid 298 through 302 Processing helix chain 'Q' and resid 309 through 328 Processing helix chain 'Q' and resid 344 through 350 Processing helix chain 'H' and resid 51 through 59 Processing helix chain 'H' and resid 63 through 74 Processing helix chain 'H' and resid 90 through 100 Processing helix chain 'H' and resid 109 through 115 Processing helix chain 'H' and resid 116 through 121 Processing helix chain 'H' and resid 136 through 149 Processing helix chain 'H' and resid 163 through 171 Processing helix chain 'H' and resid 200 through 214 Processing helix chain 'H' and resid 245 through 251 Processing helix chain 'H' and resid 275 through 279 Processing helix chain 'H' and resid 280 through 296 removed outlier: 4.224A pdb=" N MET H 291 " --> pdb=" O MET H 287 " (cutoff:3.500A) Processing helix chain 'H' and resid 298 through 302 Processing helix chain 'H' and resid 309 through 328 Processing helix chain 'H' and resid 344 through 350 Processing helix chain 'L' and resid 51 through 59 Processing helix chain 'L' and resid 63 through 74 Processing helix chain 'L' and resid 90 through 100 Processing helix chain 'L' and resid 109 through 115 Processing helix chain 'L' and resid 116 through 121 Processing helix chain 'L' and resid 136 through 149 Processing helix chain 'L' and resid 163 through 171 Processing helix chain 'L' and resid 200 through 214 Processing helix chain 'L' and resid 245 through 251 Processing helix chain 'L' and resid 275 through 279 Processing helix chain 'L' and resid 280 through 296 removed outlier: 4.243A pdb=" N MET L 291 " --> pdb=" O MET L 287 " (cutoff:3.500A) Processing helix chain 'L' and resid 298 through 302 Processing helix chain 'L' and resid 309 through 328 Processing helix chain 'L' and resid 344 through 350 Processing helix chain 'J' and resid 51 through 59 Processing helix chain 'J' and resid 63 through 74 Processing helix chain 'J' and resid 90 through 100 Processing helix chain 'J' and resid 109 through 115 Processing helix chain 'J' and resid 116 through 121 Processing helix chain 'J' and resid 136 through 149 Processing helix chain 'J' and resid 163 through 171 Processing helix chain 'J' and resid 200 through 214 Processing helix chain 'J' and resid 245 through 251 Processing helix chain 'J' and resid 275 through 279 Processing helix chain 'J' and resid 280 through 296 removed outlier: 4.220A pdb=" N MET J 291 " --> pdb=" O MET J 287 " (cutoff:3.500A) Processing helix chain 'J' and resid 298 through 302 Processing helix chain 'J' and resid 309 through 328 Processing helix chain 'J' and resid 344 through 350 Processing helix chain 'P' and resid 51 through 59 Processing helix chain 'P' and resid 63 through 74 Processing helix chain 'P' and resid 90 through 100 Processing helix chain 'P' and resid 109 through 115 Processing helix chain 'P' and resid 116 through 121 Processing helix chain 'P' and resid 136 through 149 Processing helix chain 'P' and resid 163 through 171 Processing helix chain 'P' and resid 200 through 214 Processing helix chain 'P' and resid 245 through 251 Processing helix chain 'P' and resid 275 through 279 Processing helix chain 'P' and resid 280 through 296 removed outlier: 4.219A pdb=" N MET P 291 " --> pdb=" O MET P 287 " (cutoff:3.500A) Processing helix chain 'P' and resid 298 through 302 Processing helix chain 'P' and resid 309 through 328 Processing helix chain 'P' and resid 344 through 350 Processing helix chain 'N' and resid 51 through 59 Processing helix chain 'N' and resid 63 through 74 Processing helix chain 'N' and resid 90 through 100 Processing helix chain 'N' and resid 109 through 115 Processing helix chain 'N' and resid 116 through 121 Processing helix chain 'N' and resid 136 through 149 Processing helix chain 'N' and resid 163 through 171 Processing helix chain 'N' and resid 200 through 214 Processing helix chain 'N' and resid 245 through 251 Processing helix chain 'N' and resid 275 through 279 Processing helix chain 'N' and resid 280 through 296 removed outlier: 4.240A pdb=" N MET N 291 " --> pdb=" O MET N 287 " (cutoff:3.500A) Processing helix chain 'N' and resid 298 through 302 Processing helix chain 'N' and resid 309 through 328 Processing helix chain 'N' and resid 344 through 350 Processing helix chain 'R' and resid 51 through 59 Processing helix chain 'R' and resid 63 through 74 Processing helix chain 'R' and resid 90 through 100 Processing helix chain 'R' and resid 109 through 115 Processing helix chain 'R' and resid 116 through 121 Processing helix chain 'R' and resid 136 through 149 Processing helix chain 'R' and resid 163 through 171 Processing helix chain 'R' and resid 200 through 214 Processing helix chain 'R' and resid 245 through 251 Processing helix chain 'R' and resid 275 through 279 Processing helix chain 'R' and resid 280 through 296 removed outlier: 4.240A pdb=" N MET R 291 " --> pdb=" O MET R 287 " (cutoff:3.500A) Processing helix chain 'R' and resid 298 through 302 Processing helix chain 'R' and resid 309 through 328 Processing helix chain 'R' and resid 344 through 350 Processing helix chain 'X' and resid 51 through 59 Processing helix chain 'X' and resid 63 through 74 Processing helix chain 'X' and resid 90 through 100 Processing helix chain 'X' and resid 109 through 115 Processing helix chain 'X' and resid 116 through 121 Processing helix chain 'X' and resid 136 through 149 Processing helix chain 'X' and resid 163 through 171 Processing helix chain 'X' and resid 200 through 214 Processing helix chain 'X' and resid 245 through 251 Processing helix chain 'X' and resid 275 through 279 Processing helix chain 'X' and resid 280 through 296 removed outlier: 4.229A pdb=" N MET X 291 " --> pdb=" O MET X 287 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 302 Processing helix chain 'X' and resid 309 through 328 Processing helix chain 'X' and resid 344 through 350 Processing helix chain 'd' and resid 51 through 59 Processing helix chain 'd' and resid 63 through 74 Processing helix chain 'd' and resid 90 through 100 Processing helix chain 'd' and resid 109 through 115 Processing helix chain 'd' and resid 116 through 121 Processing helix chain 'd' and resid 136 through 149 Processing helix chain 'd' and resid 163 through 171 Processing helix chain 'd' and resid 200 through 214 Processing helix chain 'd' and resid 245 through 251 Processing helix chain 'd' and resid 275 through 279 Processing helix chain 'd' and resid 280 through 296 removed outlier: 4.246A pdb=" N MET d 291 " --> pdb=" O MET d 287 " (cutoff:3.500A) Processing helix chain 'd' and resid 298 through 302 Processing helix chain 'd' and resid 309 through 328 Processing helix chain 'd' and resid 344 through 350 Processing helix chain 'a' and resid 51 through 59 Processing helix chain 'a' and resid 63 through 74 Processing helix chain 'a' and resid 90 through 100 Processing helix chain 'a' and resid 109 through 115 Processing helix chain 'a' and resid 116 through 121 Processing helix chain 'a' and resid 136 through 149 Processing helix chain 'a' and resid 163 through 171 Processing helix chain 'a' and resid 200 through 214 Processing helix chain 'a' and resid 245 through 251 Processing helix chain 'a' and resid 275 through 279 Processing helix chain 'a' and resid 280 through 296 removed outlier: 4.248A pdb=" N MET a 291 " --> pdb=" O MET a 287 " (cutoff:3.500A) Processing helix chain 'a' and resid 298 through 302 Processing helix chain 'a' and resid 309 through 328 Processing helix chain 'a' and resid 344 through 350 Processing helix chain 'j' and resid 51 through 59 Processing helix chain 'j' and resid 63 through 74 Processing helix chain 'j' and resid 90 through 100 Processing helix chain 'j' and resid 109 through 115 Processing helix chain 'j' and resid 116 through 121 Processing helix chain 'j' and resid 136 through 149 Processing helix chain 'j' and resid 163 through 171 Processing helix chain 'j' and resid 200 through 214 Processing helix chain 'j' and resid 245 through 251 Processing helix chain 'j' and resid 275 through 279 Processing helix chain 'j' and resid 280 through 296 removed outlier: 4.249A pdb=" N MET j 291 " --> pdb=" O MET j 287 " (cutoff:3.500A) Processing helix chain 'j' and resid 298 through 302 Processing helix chain 'j' and resid 309 through 328 Processing helix chain 'j' and resid 344 through 350 Processing helix chain 'g' and resid 51 through 59 Processing helix chain 'g' and resid 63 through 74 Processing helix chain 'g' and resid 90 through 100 Processing helix chain 'g' and resid 109 through 115 Processing helix chain 'g' and resid 116 through 121 Processing helix chain 'g' and resid 136 through 149 Processing helix chain 'g' and resid 163 through 171 Processing helix chain 'g' and resid 200 through 214 Processing helix chain 'g' and resid 245 through 251 Processing helix chain 'g' and resid 275 through 279 Processing helix chain 'g' and resid 280 through 296 removed outlier: 4.246A pdb=" N MET g 291 " --> pdb=" O MET g 287 " (cutoff:3.500A) Processing helix chain 'g' and resid 298 through 302 Processing helix chain 'g' and resid 309 through 328 Processing helix chain 'g' and resid 344 through 350 Processing helix chain 'm' and resid 51 through 59 Processing helix chain 'm' and resid 63 through 74 Processing helix chain 'm' and resid 90 through 100 Processing helix chain 'm' and resid 109 through 115 Processing helix chain 'm' and resid 116 through 121 Processing helix chain 'm' and resid 136 through 149 Processing helix chain 'm' and resid 163 through 171 Processing helix chain 'm' and resid 200 through 214 Processing helix chain 'm' and resid 245 through 251 Processing helix chain 'm' and resid 275 through 279 Processing helix chain 'm' and resid 280 through 296 removed outlier: 4.226A pdb=" N MET m 291 " --> pdb=" O MET m 287 " (cutoff:3.500A) Processing helix chain 'm' and resid 298 through 302 Processing helix chain 'm' and resid 309 through 328 Processing helix chain 'm' and resid 344 through 350 Processing helix chain 'U' and resid 69 through 73 Processing helix chain 'U' and resid 159 through 167 removed outlier: 3.872A pdb=" N ASN U 164 " --> pdb=" O ALA U 160 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP U 165 " --> pdb=" O GLY U 161 " (cutoff:3.500A) Processing helix chain 'T' and resid 69 through 73 Processing helix chain 'T' and resid 159 through 167 removed outlier: 3.871A pdb=" N ASN T 164 " --> pdb=" O ALA T 160 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP T 165 " --> pdb=" O GLY T 161 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 73 Processing helix chain 'W' and resid 159 through 167 removed outlier: 3.875A pdb=" N ASN W 164 " --> pdb=" O ALA W 160 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP W 165 " --> pdb=" O GLY W 161 " (cutoff:3.500A) Processing helix chain 'V' and resid 69 through 73 Processing helix chain 'V' and resid 159 through 167 removed outlier: 3.873A pdb=" N ASN V 164 " --> pdb=" O ALA V 160 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP V 165 " --> pdb=" O GLY V 161 " (cutoff:3.500A) Processing helix chain 'Z' and resid 69 through 73 Processing helix chain 'Z' and resid 159 through 167 removed outlier: 3.873A pdb=" N ASN Z 164 " --> pdb=" O ALA Z 160 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP Z 165 " --> pdb=" O GLY Z 161 " (cutoff:3.500A) Processing helix chain 'Y' and resid 69 through 73 Processing helix chain 'Y' and resid 159 through 167 removed outlier: 3.874A pdb=" N ASN Y 164 " --> pdb=" O ALA Y 160 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP Y 165 " --> pdb=" O GLY Y 161 " (cutoff:3.500A) Processing helix chain 'e' and resid 69 through 73 Processing helix chain 'e' and resid 159 through 167 removed outlier: 3.874A pdb=" N ASN e 164 " --> pdb=" O ALA e 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP e 165 " --> pdb=" O GLY e 161 " (cutoff:3.500A) Processing helix chain 'b' and resid 69 through 73 Processing helix chain 'b' and resid 159 through 167 removed outlier: 3.871A pdb=" N ASN b 164 " --> pdb=" O ALA b 160 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP b 165 " --> pdb=" O GLY b 161 " (cutoff:3.500A) Processing helix chain 'k' and resid 69 through 73 Processing helix chain 'k' and resid 159 through 167 removed outlier: 3.873A pdb=" N ASN k 164 " --> pdb=" O ALA k 160 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP k 165 " --> pdb=" O GLY k 161 " (cutoff:3.500A) Processing helix chain 'h' and resid 69 through 73 Processing helix chain 'h' and resid 159 through 167 removed outlier: 3.870A pdb=" N ASN h 164 " --> pdb=" O ALA h 160 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP h 165 " --> pdb=" O GLY h 161 " (cutoff:3.500A) Processing helix chain 'n' and resid 69 through 73 Processing helix chain 'n' and resid 159 through 167 removed outlier: 3.872A pdb=" N ASN n 164 " --> pdb=" O ALA n 160 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP n 165 " --> pdb=" O GLY n 161 " (cutoff:3.500A) Processing helix chain 'c' and resid 69 through 73 Processing helix chain 'c' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN c 164 " --> pdb=" O ALA c 160 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP c 165 " --> pdb=" O GLY c 161 " (cutoff:3.500A) Processing helix chain 'i' and resid 69 through 73 Processing helix chain 'i' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN i 164 " --> pdb=" O ALA i 160 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP i 165 " --> pdb=" O GLY i 161 " (cutoff:3.500A) Processing helix chain 'f' and resid 69 through 73 Processing helix chain 'f' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN f 164 " --> pdb=" O ALA f 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP f 165 " --> pdb=" O GLY f 161 " (cutoff:3.500A) Processing helix chain 'o' and resid 69 through 73 Processing helix chain 'o' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN o 164 " --> pdb=" O ALA o 160 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP o 165 " --> pdb=" O GLY o 161 " (cutoff:3.500A) Processing helix chain 'l' and resid 69 through 73 Processing helix chain 'l' and resid 159 through 167 removed outlier: 3.867A pdb=" N ASN l 164 " --> pdb=" O ALA l 160 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP l 165 " --> pdb=" O GLY l 161 " (cutoff:3.500A) Processing helix chain 'p' and resid 69 through 73 Processing helix chain 'p' and resid 159 through 167 removed outlier: 3.868A pdb=" N ASN p 164 " --> pdb=" O ALA p 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP p 165 " --> pdb=" O GLY p 161 " (cutoff:3.500A) Processing helix chain 'q' and resid 69 through 73 Processing helix chain 'q' and resid 159 through 167 removed outlier: 3.867A pdb=" N ASN q 164 " --> pdb=" O ALA q 160 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP q 165 " --> pdb=" O GLY q 161 " (cutoff:3.500A) Processing helix chain 's' and resid 69 through 73 Processing helix chain 's' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN s 164 " --> pdb=" O ALA s 160 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASP s 165 " --> pdb=" O GLY s 161 " (cutoff:3.500A) Processing helix chain 'r' and resid 69 through 73 Processing helix chain 'r' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN r 164 " --> pdb=" O ALA r 160 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP r 165 " --> pdb=" O GLY r 161 " (cutoff:3.500A) Processing helix chain 'u' and resid 69 through 73 Processing helix chain 'u' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN u 164 " --> pdb=" O ALA u 160 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP u 165 " --> pdb=" O GLY u 161 " (cutoff:3.500A) Processing helix chain 't' and resid 69 through 73 Processing helix chain 't' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN t 164 " --> pdb=" O ALA t 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP t 165 " --> pdb=" O GLY t 161 " (cutoff:3.500A) Processing helix chain 'v' and resid 69 through 73 Processing helix chain 'v' and resid 159 through 167 removed outlier: 3.872A pdb=" N ASN v 164 " --> pdb=" O ALA v 160 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP v 165 " --> pdb=" O GLY v 161 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 9 through 11 Processing sheet with id= B, first strand: chain 'A' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU A 21 " --> pdb=" O GLN A 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain 'A' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE A 27 " --> pdb=" O VAL A 81 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL A 83 " --> pdb=" O ILE A 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU A 29 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 7.375A pdb=" N VAL A 85 " --> pdb=" O LEU A 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP A 31 " --> pdb=" O VAL A 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY A 28 " --> pdb=" O VAL A 129 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N LEU A 128 " --> pdb=" O ILE A 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA A 154 " --> pdb=" O PHE A 179 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 188 through 189 Processing sheet with id= E, first strand: chain 'A' and resid 257 through 259 Processing sheet with id= F, first strand: chain 'A' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR A 360 " --> pdb=" O ILE A 332 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N PHE A 359 " --> pdb=" O THR G 375 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'A' and resid 353 through 356 removed outlier: 6.849A pdb=" N VAL A 353 " --> pdb=" O ASN G 369 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N ARG G 371 " --> pdb=" O VAL A 353 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N TRP A 355 " --> pdb=" O ARG G 371 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N THR Q 10 " --> pdb=" O PRO G 368 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N PHE G 370 " --> pdb=" O THR Q 10 " (cutoff:3.500A) No H-bonds generated for sheet with id= G Processing sheet with id= H, first strand: chain 'F' and resid 9 through 11 removed outlier: 6.969A pdb=" N THR F 10 " --> pdb=" O PRO A 368 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N PHE A 370 " --> pdb=" O THR F 10 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'A' and resid 374 through 375 removed outlier: 4.382A pdb=" N ASP H 361 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N THR H 360 " --> pdb=" O ILE H 332 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'S' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN S 9 " --> pdb=" O SER S 88 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N VAL S 136 " --> pdb=" O GLU S 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU S 140 " --> pdb=" O VAL S 136 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'S' and resid 31 through 32 Processing sheet with id= L, first strand: chain 'S' and resid 105 through 106 Processing sheet with id= M, first strand: chain 'S' and resid 109 through 110 Processing sheet with id= N, first strand: chain 'B' and resid 9 through 11 Processing sheet with id= O, first strand: chain 'B' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU B 21 " --> pdb=" O GLN B 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= O Processing sheet with id= P, first strand: chain 'B' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE B 27 " --> pdb=" O VAL B 81 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N VAL B 83 " --> pdb=" O ILE B 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU B 29 " --> pdb=" O VAL B 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL B 85 " --> pdb=" O LEU B 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP B 31 " --> pdb=" O VAL B 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY B 28 " --> pdb=" O VAL B 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU B 128 " --> pdb=" O ILE B 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA B 154 " --> pdb=" O PHE B 179 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'B' and resid 188 through 189 Processing sheet with id= R, first strand: chain 'B' and resid 257 through 259 Processing sheet with id= S, first strand: chain 'B' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR B 360 " --> pdb=" O ILE B 332 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N PHE B 359 " --> pdb=" O THR K 375 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'B' and resid 353 through 356 removed outlier: 6.844A pdb=" N VAL B 353 " --> pdb=" O ASN K 369 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N ARG K 371 " --> pdb=" O VAL B 353 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N TRP B 355 " --> pdb=" O ARG K 371 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'B' and resid 374 through 375 removed outlier: 4.366A pdb=" N ASP L 361 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N THR L 360 " --> pdb=" O ILE L 332 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'C' and resid 9 through 11 removed outlier: 6.373A pdb=" N THR C 10 " --> pdb=" O VAL D 372 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'C' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU C 21 " --> pdb=" O GLN C 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= W Processing sheet with id= X, first strand: chain 'C' and resid 47 through 49 removed outlier: 6.554A pdb=" N ILE C 27 " --> pdb=" O VAL C 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL C 83 " --> pdb=" O ILE C 27 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU C 29 " --> pdb=" O VAL C 83 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N VAL C 85 " --> pdb=" O LEU C 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP C 31 " --> pdb=" O VAL C 85 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N GLY C 28 " --> pdb=" O VAL C 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU C 128 " --> pdb=" O ILE C 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA C 154 " --> pdb=" O PHE C 179 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'C' and resid 188 through 189 Processing sheet with id= Z, first strand: chain 'C' and resid 257 through 259 Processing sheet with id= AA, first strand: chain 'C' and resid 331 through 334 removed outlier: 4.320A pdb=" N THR C 360 " --> pdb=" O ILE C 332 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N PHE C 359 " --> pdb=" O THR I 375 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'C' and resid 353 through 356 removed outlier: 6.842A pdb=" N VAL C 353 " --> pdb=" O ASN I 369 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N ARG I 371 " --> pdb=" O VAL C 353 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N TRP C 355 " --> pdb=" O ARG I 371 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'C' and resid 374 through 375 removed outlier: 4.383A pdb=" N ASP J 361 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N THR J 360 " --> pdb=" O ILE J 332 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'D' and resid 9 through 11 Processing sheet with id= AE, first strand: chain 'D' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU D 21 " --> pdb=" O GLN D 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= AE Processing sheet with id= AF, first strand: chain 'D' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE D 27 " --> pdb=" O VAL D 81 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N VAL D 83 " --> pdb=" O ILE D 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU D 29 " --> pdb=" O VAL D 83 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N VAL D 85 " --> pdb=" O LEU D 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP D 31 " --> pdb=" O VAL D 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY D 28 " --> pdb=" O VAL D 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU D 128 " --> pdb=" O ILE D 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA D 154 " --> pdb=" O PHE D 179 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'D' and resid 188 through 189 Processing sheet with id= AH, first strand: chain 'D' and resid 257 through 259 Processing sheet with id= AI, first strand: chain 'D' and resid 331 through 334 removed outlier: 4.317A pdb=" N THR D 360 " --> pdb=" O ILE D 332 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N PHE D 359 " --> pdb=" O THR O 375 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'D' and resid 353 through 356 removed outlier: 6.842A pdb=" N VAL D 353 " --> pdb=" O ASN O 369 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N ARG O 371 " --> pdb=" O VAL D 353 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N TRP D 355 " --> pdb=" O ARG O 371 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'D' and resid 374 through 375 removed outlier: 4.374A pdb=" N ASP P 361 " --> pdb=" O THR D 375 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N THR P 360 " --> pdb=" O ILE P 332 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'E' and resid 9 through 11 Processing sheet with id= AM, first strand: chain 'E' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU E 21 " --> pdb=" O GLN E 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= AM Processing sheet with id= AN, first strand: chain 'E' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE E 27 " --> pdb=" O VAL E 81 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL E 83 " --> pdb=" O ILE E 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU E 29 " --> pdb=" O VAL E 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL E 85 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP E 31 " --> pdb=" O VAL E 85 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N GLY E 28 " --> pdb=" O VAL E 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU E 128 " --> pdb=" O ILE E 155 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ALA E 154 " --> pdb=" O PHE E 179 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'E' and resid 188 through 189 Processing sheet with id= AP, first strand: chain 'E' and resid 257 through 259 Processing sheet with id= AQ, first strand: chain 'E' and resid 331 through 334 removed outlier: 4.319A pdb=" N THR E 360 " --> pdb=" O ILE E 332 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N PHE E 359 " --> pdb=" O THR M 375 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'E' and resid 353 through 356 removed outlier: 6.843A pdb=" N VAL E 353 " --> pdb=" O ASN M 369 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N ARG M 371 " --> pdb=" O VAL E 353 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N TRP E 355 " --> pdb=" O ARG M 371 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'E' and resid 374 through 375 removed outlier: 4.372A pdb=" N ASP N 361 " --> pdb=" O THR E 375 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N THR N 360 " --> pdb=" O ILE N 332 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'F' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU F 21 " --> pdb=" O GLN F 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= AT Processing sheet with id= AU, first strand: chain 'F' and resid 47 through 49 removed outlier: 6.548A pdb=" N ILE F 27 " --> pdb=" O VAL F 81 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N VAL F 83 " --> pdb=" O ILE F 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU F 29 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL F 85 " --> pdb=" O LEU F 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP F 31 " --> pdb=" O VAL F 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY F 28 " --> pdb=" O VAL F 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU F 128 " --> pdb=" O ILE F 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA F 154 " --> pdb=" O PHE F 179 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'F' and resid 188 through 189 Processing sheet with id= AW, first strand: chain 'F' and resid 257 through 259 Processing sheet with id= AX, first strand: chain 'F' and resid 331 through 334 removed outlier: 4.319A pdb=" N THR F 360 " --> pdb=" O ILE F 332 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N PHE F 359 " --> pdb=" O THR Q 375 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'F' and resid 353 through 356 removed outlier: 6.840A pdb=" N VAL F 353 " --> pdb=" O ASN Q 369 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N ARG Q 371 " --> pdb=" O VAL F 353 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N TRP F 355 " --> pdb=" O ARG Q 371 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'F' and resid 374 through 375 removed outlier: 4.387A pdb=" N ASP R 361 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N THR R 360 " --> pdb=" O ILE R 332 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'G' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU G 21 " --> pdb=" O GLN G 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BA Processing sheet with id= BB, first strand: chain 'G' and resid 47 through 49 removed outlier: 6.547A pdb=" N ILE G 27 " --> pdb=" O VAL G 81 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N VAL G 83 " --> pdb=" O ILE G 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU G 29 " --> pdb=" O VAL G 83 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N VAL G 85 " --> pdb=" O LEU G 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP G 31 " --> pdb=" O VAL G 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY G 28 " --> pdb=" O VAL G 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU G 128 " --> pdb=" O ILE G 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA G 154 " --> pdb=" O PHE G 179 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'G' and resid 188 through 189 Processing sheet with id= BD, first strand: chain 'G' and resid 257 through 259 Processing sheet with id= BE, first strand: chain 'G' and resid 331 through 334 removed outlier: 4.315A pdb=" N THR G 360 " --> pdb=" O ILE G 332 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N PHE G 359 " --> pdb=" O THR X 375 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'G' and resid 353 through 356 removed outlier: 6.851A pdb=" N VAL G 353 " --> pdb=" O ASN X 369 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N ARG X 371 " --> pdb=" O VAL G 353 " (cutoff:3.500A) removed outlier: 5.805A pdb=" N TRP G 355 " --> pdb=" O ARG X 371 " (cutoff:3.500A) removed outlier: 6.976A pdb=" N THR m 10 " --> pdb=" O PRO X 368 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N PHE X 370 " --> pdb=" O THR m 10 " (cutoff:3.500A) No H-bonds generated for sheet with id= BF Processing sheet with id= BG, first strand: chain 'K' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU K 21 " --> pdb=" O GLN K 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BG Processing sheet with id= BH, first strand: chain 'K' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE K 27 " --> pdb=" O VAL K 81 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N VAL K 83 " --> pdb=" O ILE K 27 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEU K 29 " --> pdb=" O VAL K 83 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N VAL K 85 " --> pdb=" O LEU K 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP K 31 " --> pdb=" O VAL K 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY K 28 " --> pdb=" O VAL K 129 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N LEU K 128 " --> pdb=" O ILE K 155 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ALA K 154 " --> pdb=" O PHE K 179 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'K' and resid 188 through 189 Processing sheet with id= BJ, first strand: chain 'K' and resid 257 through 259 Processing sheet with id= BK, first strand: chain 'K' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR K 360 " --> pdb=" O ILE K 332 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N PHE K 359 " --> pdb=" O THR d 375 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'K' and resid 353 through 356 removed outlier: 6.831A pdb=" N VAL K 353 " --> pdb=" O ASN d 369 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ARG d 371 " --> pdb=" O VAL K 353 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N TRP K 355 " --> pdb=" O ARG d 371 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'I' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU I 21 " --> pdb=" O GLN I 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BM Processing sheet with id= BN, first strand: chain 'I' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE I 27 " --> pdb=" O VAL I 81 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL I 83 " --> pdb=" O ILE I 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU I 29 " --> pdb=" O VAL I 83 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N VAL I 85 " --> pdb=" O LEU I 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP I 31 " --> pdb=" O VAL I 85 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N GLY I 28 " --> pdb=" O VAL I 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU I 128 " --> pdb=" O ILE I 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA I 154 " --> pdb=" O PHE I 179 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'I' and resid 188 through 189 Processing sheet with id= BP, first strand: chain 'I' and resid 257 through 259 Processing sheet with id= BQ, first strand: chain 'I' and resid 331 through 334 removed outlier: 4.321A pdb=" N THR I 360 " --> pdb=" O ILE I 332 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N PHE I 359 " --> pdb=" O THR a 375 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'I' and resid 353 through 356 removed outlier: 6.847A pdb=" N VAL I 353 " --> pdb=" O ASN a 369 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N ARG a 371 " --> pdb=" O VAL I 353 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N TRP I 355 " --> pdb=" O ARG a 371 " (cutoff:3.500A) Processing sheet with id= BS, first strand: chain 'O' and resid 21 through 22 removed outlier: 6.558A pdb=" N LEU O 21 " --> pdb=" O GLN O 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BS Processing sheet with id= BT, first strand: chain 'O' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE O 27 " --> pdb=" O VAL O 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL O 83 " --> pdb=" O ILE O 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU O 29 " --> pdb=" O VAL O 83 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N VAL O 85 " --> pdb=" O LEU O 29 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ASP O 31 " --> pdb=" O VAL O 85 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N GLY O 28 " --> pdb=" O VAL O 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU O 128 " --> pdb=" O ILE O 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA O 154 " --> pdb=" O PHE O 179 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'O' and resid 188 through 189 Processing sheet with id= BV, first strand: chain 'O' and resid 257 through 259 Processing sheet with id= BW, first strand: chain 'O' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR O 360 " --> pdb=" O ILE O 332 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N PHE O 359 " --> pdb=" O THR j 375 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'O' and resid 353 through 356 removed outlier: 6.842A pdb=" N VAL O 353 " --> pdb=" O ASN j 369 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N ARG j 371 " --> pdb=" O VAL O 353 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N TRP O 355 " --> pdb=" O ARG j 371 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'M' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU M 21 " --> pdb=" O GLN M 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BY Processing sheet with id= BZ, first strand: chain 'M' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE M 27 " --> pdb=" O VAL M 81 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N VAL M 83 " --> pdb=" O ILE M 27 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N LEU M 29 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N VAL M 85 " --> pdb=" O LEU M 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP M 31 " --> pdb=" O VAL M 85 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N GLY M 28 " --> pdb=" O VAL M 129 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LEU M 128 " --> pdb=" O ILE M 155 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ALA M 154 " --> pdb=" O PHE M 179 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'M' and resid 188 through 189 Processing sheet with id= CB, first strand: chain 'M' and resid 257 through 259 Processing sheet with id= CC, first strand: chain 'M' and resid 331 through 334 removed outlier: 4.318A pdb=" N THR M 360 " --> pdb=" O ILE M 332 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N PHE M 359 " --> pdb=" O THR g 375 " (cutoff:3.500A) Processing sheet with id= CD, first strand: chain 'M' and resid 353 through 356 removed outlier: 6.843A pdb=" N VAL M 353 " --> pdb=" O ASN g 369 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N ARG g 371 " --> pdb=" O VAL M 353 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N TRP M 355 " --> pdb=" O ARG g 371 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'Q' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU Q 21 " --> pdb=" O GLN Q 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CE Processing sheet with id= CF, first strand: chain 'Q' and resid 47 through 49 removed outlier: 6.555A pdb=" N ILE Q 27 " --> pdb=" O VAL Q 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL Q 83 " --> pdb=" O ILE Q 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU Q 29 " --> pdb=" O VAL Q 83 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N VAL Q 85 " --> pdb=" O LEU Q 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP Q 31 " --> pdb=" O VAL Q 85 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLY Q 28 " --> pdb=" O VAL Q 129 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N LEU Q 128 " --> pdb=" O ILE Q 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA Q 154 " --> pdb=" O PHE Q 179 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'Q' and resid 188 through 189 Processing sheet with id= CH, first strand: chain 'Q' and resid 257 through 259 Processing sheet with id= CI, first strand: chain 'Q' and resid 331 through 334 removed outlier: 4.320A pdb=" N THR Q 360 " --> pdb=" O ILE Q 332 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N PHE Q 359 " --> pdb=" O THR m 375 " (cutoff:3.500A) Processing sheet with id= CJ, first strand: chain 'Q' and resid 353 through 356 removed outlier: 6.839A pdb=" N VAL Q 353 " --> pdb=" O ASN m 369 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N ARG m 371 " --> pdb=" O VAL Q 353 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N TRP Q 355 " --> pdb=" O ARG m 371 " (cutoff:3.500A) Processing sheet with id= CK, first strand: chain 'H' and resid 9 through 11 Processing sheet with id= CL, first strand: chain 'H' and resid 21 through 22 removed outlier: 6.562A pdb=" N LEU H 21 " --> pdb=" O GLN H 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CL Processing sheet with id= CM, first strand: chain 'H' and resid 47 through 49 removed outlier: 6.550A pdb=" N ILE H 27 " --> pdb=" O VAL H 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL H 83 " --> pdb=" O ILE H 27 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N LEU H 29 " --> pdb=" O VAL H 83 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N VAL H 85 " --> pdb=" O LEU H 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP H 31 " --> pdb=" O VAL H 85 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N GLY H 28 " --> pdb=" O VAL H 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU H 128 " --> pdb=" O ILE H 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA H 154 " --> pdb=" O PHE H 179 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'H' and resid 188 through 189 Processing sheet with id= CO, first strand: chain 'H' and resid 257 through 259 Processing sheet with id= CP, first strand: chain 'H' and resid 370 through 372 removed outlier: 6.415A pdb=" N PHE H 370 " --> pdb=" O THR R 10 " (cutoff:3.500A) No H-bonds generated for sheet with id= CP Processing sheet with id= CQ, first strand: chain 'L' and resid 9 through 11 Processing sheet with id= CR, first strand: chain 'L' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU L 21 " --> pdb=" O GLN L 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CR Processing sheet with id= CS, first strand: chain 'L' and resid 47 through 49 removed outlier: 6.550A pdb=" N ILE L 27 " --> pdb=" O VAL L 81 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N VAL L 83 " --> pdb=" O ILE L 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU L 29 " --> pdb=" O VAL L 83 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N VAL L 85 " --> pdb=" O LEU L 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP L 31 " --> pdb=" O VAL L 85 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N GLY L 28 " --> pdb=" O VAL L 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU L 128 " --> pdb=" O ILE L 155 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ALA L 154 " --> pdb=" O PHE L 179 " (cutoff:3.500A) Processing sheet with id= CT, first strand: chain 'L' and resid 188 through 189 Processing sheet with id= CU, first strand: chain 'L' and resid 257 through 259 Processing sheet with id= CV, first strand: chain 'J' and resid 9 through 11 Processing sheet with id= CW, first strand: chain 'J' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU J 21 " --> pdb=" O GLN J 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CW Processing sheet with id= CX, first strand: chain 'J' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE J 27 " --> pdb=" O VAL J 81 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL J 83 " --> pdb=" O ILE J 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU J 29 " --> pdb=" O VAL J 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL J 85 " --> pdb=" O LEU J 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP J 31 " --> pdb=" O VAL J 85 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N GLY J 28 " --> pdb=" O VAL J 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU J 128 " --> pdb=" O ILE J 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA J 154 " --> pdb=" O PHE J 179 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'J' and resid 188 through 189 Processing sheet with id= CZ, first strand: chain 'J' and resid 257 through 259 Processing sheet with id= DA, first strand: chain 'P' and resid 9 through 11 Processing sheet with id= DB, first strand: chain 'P' and resid 21 through 22 removed outlier: 6.563A pdb=" N LEU P 21 " --> pdb=" O GLN P 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DB Processing sheet with id= DC, first strand: chain 'P' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE P 27 " --> pdb=" O VAL P 81 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N VAL P 83 " --> pdb=" O ILE P 27 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU P 29 " --> pdb=" O VAL P 83 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N VAL P 85 " --> pdb=" O LEU P 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP P 31 " --> pdb=" O VAL P 85 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLY P 28 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU P 128 " --> pdb=" O ILE P 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA P 154 " --> pdb=" O PHE P 179 " (cutoff:3.500A) Processing sheet with id= DD, first strand: chain 'P' and resid 188 through 189 Processing sheet with id= DE, first strand: chain 'P' and resid 257 through 259 Processing sheet with id= DF, first strand: chain 'N' and resid 9 through 11 Processing sheet with id= DG, first strand: chain 'N' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU N 21 " --> pdb=" O GLN N 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DG Processing sheet with id= DH, first strand: chain 'N' and resid 47 through 49 removed outlier: 6.555A pdb=" N ILE N 27 " --> pdb=" O VAL N 81 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N VAL N 83 " --> pdb=" O ILE N 27 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N LEU N 29 " --> pdb=" O VAL N 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL N 85 " --> pdb=" O LEU N 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP N 31 " --> pdb=" O VAL N 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY N 28 " --> pdb=" O VAL N 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU N 128 " --> pdb=" O ILE N 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA N 154 " --> pdb=" O PHE N 179 " (cutoff:3.500A) Processing sheet with id= DI, first strand: chain 'N' and resid 188 through 189 Processing sheet with id= DJ, first strand: chain 'N' and resid 257 through 259 Processing sheet with id= DK, first strand: chain 'R' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU R 21 " --> pdb=" O GLN R 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DK Processing sheet with id= DL, first strand: chain 'R' and resid 47 through 49 removed outlier: 6.547A pdb=" N ILE R 27 " --> pdb=" O VAL R 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL R 83 " --> pdb=" O ILE R 27 " (cutoff:3.500A) removed outlier: 7.362A pdb=" N LEU R 29 " --> pdb=" O VAL R 83 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N VAL R 85 " --> pdb=" O LEU R 29 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ASP R 31 " --> pdb=" O VAL R 85 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N GLY R 28 " --> pdb=" O VAL R 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU R 128 " --> pdb=" O ILE R 155 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ALA R 154 " --> pdb=" O PHE R 179 " (cutoff:3.500A) Processing sheet with id= DM, first strand: chain 'R' and resid 188 through 189 Processing sheet with id= DN, first strand: chain 'R' and resid 257 through 259 Processing sheet with id= DO, first strand: chain 'X' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU X 21 " --> pdb=" O GLN X 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DO Processing sheet with id= DP, first strand: chain 'X' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE X 27 " --> pdb=" O VAL X 81 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N VAL X 83 " --> pdb=" O ILE X 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU X 29 " --> pdb=" O VAL X 83 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N VAL X 85 " --> pdb=" O LEU X 29 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ASP X 31 " --> pdb=" O VAL X 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY X 28 " --> pdb=" O VAL X 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU X 128 " --> pdb=" O ILE X 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA X 154 " --> pdb=" O PHE X 179 " (cutoff:3.500A) Processing sheet with id= DQ, first strand: chain 'X' and resid 188 through 189 Processing sheet with id= DR, first strand: chain 'X' and resid 257 through 259 Processing sheet with id= DS, first strand: chain 'X' and resid 331 through 334 removed outlier: 4.324A pdb=" N THR X 360 " --> pdb=" O ILE X 332 " (cutoff:3.500A) Processing sheet with id= DT, first strand: chain 'd' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU d 21 " --> pdb=" O GLN d 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DT Processing sheet with id= DU, first strand: chain 'd' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE d 27 " --> pdb=" O VAL d 81 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL d 83 " --> pdb=" O ILE d 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU d 29 " --> pdb=" O VAL d 83 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N VAL d 85 " --> pdb=" O LEU d 29 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ASP d 31 " --> pdb=" O VAL d 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY d 28 " --> pdb=" O VAL d 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU d 128 " --> pdb=" O ILE d 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA d 154 " --> pdb=" O PHE d 179 " (cutoff:3.500A) Processing sheet with id= DV, first strand: chain 'd' and resid 188 through 189 Processing sheet with id= DW, first strand: chain 'd' and resid 257 through 259 Processing sheet with id= DX, first strand: chain 'd' and resid 331 through 334 removed outlier: 4.322A pdb=" N THR d 360 " --> pdb=" O ILE d 332 " (cutoff:3.500A) Processing sheet with id= DY, first strand: chain 'a' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU a 21 " --> pdb=" O GLN a 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DY Processing sheet with id= DZ, first strand: chain 'a' and resid 47 through 49 removed outlier: 6.555A pdb=" N ILE a 27 " --> pdb=" O VAL a 81 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N VAL a 83 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N LEU a 29 " --> pdb=" O VAL a 83 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N VAL a 85 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP a 31 " --> pdb=" O VAL a 85 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLY a 28 " --> pdb=" O VAL a 129 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LEU a 128 " --> pdb=" O ILE a 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA a 154 " --> pdb=" O PHE a 179 " (cutoff:3.500A) Processing sheet with id= EA, first strand: chain 'a' and resid 188 through 189 Processing sheet with id= EB, first strand: chain 'a' and resid 257 through 259 Processing sheet with id= EC, first strand: chain 'a' and resid 331 through 334 removed outlier: 4.323A pdb=" N THR a 360 " --> pdb=" O ILE a 332 " (cutoff:3.500A) Processing sheet with id= ED, first strand: chain 'j' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU j 21 " --> pdb=" O GLN j 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= ED Processing sheet with id= EE, first strand: chain 'j' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE j 27 " --> pdb=" O VAL j 81 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N VAL j 83 " --> pdb=" O ILE j 27 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEU j 29 " --> pdb=" O VAL j 83 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N VAL j 85 " --> pdb=" O LEU j 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP j 31 " --> pdb=" O VAL j 85 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N GLY j 28 " --> pdb=" O VAL j 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU j 128 " --> pdb=" O ILE j 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA j 154 " --> pdb=" O PHE j 179 " (cutoff:3.500A) Processing sheet with id= EF, first strand: chain 'j' and resid 188 through 189 Processing sheet with id= EG, first strand: chain 'j' and resid 257 through 259 Processing sheet with id= EH, first strand: chain 'j' and resid 331 through 334 removed outlier: 4.323A pdb=" N THR j 360 " --> pdb=" O ILE j 332 " (cutoff:3.500A) Processing sheet with id= EI, first strand: chain 'g' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU g 21 " --> pdb=" O GLN g 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= EI Processing sheet with id= EJ, first strand: chain 'g' and resid 47 through 49 removed outlier: 6.550A pdb=" N ILE g 27 " --> pdb=" O VAL g 81 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL g 83 " --> pdb=" O ILE g 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU g 29 " --> pdb=" O VAL g 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL g 85 " --> pdb=" O LEU g 29 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ASP g 31 " --> pdb=" O VAL g 85 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N GLY g 28 " --> pdb=" O VAL g 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU g 128 " --> pdb=" O ILE g 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA g 154 " --> pdb=" O PHE g 179 " (cutoff:3.500A) Processing sheet with id= EK, first strand: chain 'g' and resid 188 through 189 Processing sheet with id= EL, first strand: chain 'g' and resid 257 through 259 Processing sheet with id= EM, first strand: chain 'g' and resid 331 through 334 removed outlier: 4.320A pdb=" N THR g 360 " --> pdb=" O ILE g 332 " (cutoff:3.500A) Processing sheet with id= EN, first strand: chain 'm' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU m 21 " --> pdb=" O GLN m 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= EN Processing sheet with id= EO, first strand: chain 'm' and resid 47 through 49 removed outlier: 6.552A pdb=" N ILE m 27 " --> pdb=" O VAL m 81 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N VAL m 83 " --> pdb=" O ILE m 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU m 29 " --> pdb=" O VAL m 83 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N VAL m 85 " --> pdb=" O LEU m 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP m 31 " --> pdb=" O VAL m 85 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N GLY m 28 " --> pdb=" O VAL m 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU m 128 " --> pdb=" O ILE m 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA m 154 " --> pdb=" O PHE m 179 " (cutoff:3.500A) Processing sheet with id= EP, first strand: chain 'm' and resid 188 through 189 Processing sheet with id= EQ, first strand: chain 'm' and resid 257 through 259 Processing sheet with id= ER, first strand: chain 'm' and resid 331 through 334 removed outlier: 4.324A pdb=" N THR m 360 " --> pdb=" O ILE m 332 " (cutoff:3.500A) Processing sheet with id= ES, first strand: chain 'U' and resid 7 through 13 removed outlier: 3.533A pdb=" N ASN U 9 " --> pdb=" O SER U 88 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N VAL U 136 " --> pdb=" O GLU U 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU U 140 " --> pdb=" O VAL U 136 " (cutoff:3.500A) Processing sheet with id= ET, first strand: chain 'U' and resid 105 through 106 Processing sheet with id= EU, first strand: chain 'U' and resid 109 through 110 Processing sheet with id= EV, first strand: chain 'T' and resid 7 through 13 removed outlier: 3.532A pdb=" N ASN T 9 " --> pdb=" O SER T 88 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N VAL T 136 " --> pdb=" O GLU T 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU T 140 " --> pdb=" O VAL T 136 " (cutoff:3.500A) Processing sheet with id= EW, first strand: chain 'T' and resid 105 through 106 Processing sheet with id= EX, first strand: chain 'T' and resid 109 through 110 Processing sheet with id= EY, first strand: chain 'W' and resid 7 through 13 removed outlier: 3.538A pdb=" N ASN W 9 " --> pdb=" O SER W 88 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N VAL W 136 " --> pdb=" O GLU W 140 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N GLU W 140 " --> pdb=" O VAL W 136 " (cutoff:3.500A) Processing sheet with id= EZ, first strand: chain 'W' and resid 105 through 106 Processing sheet with id= FA, first strand: chain 'W' and resid 109 through 110 Processing sheet with id= FB, first strand: chain 'V' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN V 9 " --> pdb=" O SER V 88 " (cutoff:3.500A) Processing sheet with id= FC, first strand: chain 'V' and resid 105 through 106 Processing sheet with id= FD, first strand: chain 'V' and resid 109 through 110 Processing sheet with id= FE, first strand: chain 'Z' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN Z 9 " --> pdb=" O SER Z 88 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N VAL Z 136 " --> pdb=" O GLU Z 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU Z 140 " --> pdb=" O VAL Z 136 " (cutoff:3.500A) Processing sheet with id= FF, first strand: chain 'Z' and resid 105 through 106 Processing sheet with id= FG, first strand: chain 'Y' and resid 7 through 13 removed outlier: 3.530A pdb=" N ASN Y 9 " --> pdb=" O SER Y 88 " (cutoff:3.500A) Processing sheet with id= FH, first strand: chain 'Y' and resid 31 through 32 Processing sheet with id= FI, first strand: chain 'Y' and resid 105 through 106 Processing sheet with id= FJ, first strand: chain 'Y' and resid 109 through 110 Processing sheet with id= FK, first strand: chain 'e' and resid 7 through 13 removed outlier: 3.532A pdb=" N ASN e 9 " --> pdb=" O SER e 88 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N VAL e 136 " --> pdb=" O GLU e 140 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N GLU e 140 " --> pdb=" O VAL e 136 " (cutoff:3.500A) Processing sheet with id= FL, first strand: chain 'e' and resid 105 through 106 Processing sheet with id= FM, first strand: chain 'e' and resid 109 through 110 Processing sheet with id= FN, first strand: chain 'b' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN b 9 " --> pdb=" O SER b 88 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N VAL b 136 " --> pdb=" O GLU b 140 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N GLU b 140 " --> pdb=" O VAL b 136 " (cutoff:3.500A) Processing sheet with id= FO, first strand: chain 'b' and resid 105 through 106 Processing sheet with id= FP, first strand: chain 'b' and resid 109 through 110 Processing sheet with id= FQ, first strand: chain 'k' and resid 7 through 13 removed outlier: 3.529A pdb=" N ASN k 9 " --> pdb=" O SER k 88 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N VAL k 136 " --> pdb=" O GLU k 140 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N GLU k 140 " --> pdb=" O VAL k 136 " (cutoff:3.500A) Processing sheet with id= FR, first strand: chain 'k' and resid 105 through 106 Processing sheet with id= FS, first strand: chain 'k' and resid 109 through 110 Processing sheet with id= FT, first strand: chain 'h' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN h 9 " --> pdb=" O SER h 88 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N VAL h 136 " --> pdb=" O GLU h 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU h 140 " --> pdb=" O VAL h 136 " (cutoff:3.500A) Processing sheet with id= FU, first strand: chain 'h' and resid 105 through 106 Processing sheet with id= FV, first strand: chain 'h' and resid 109 through 110 Processing sheet with id= FW, first strand: chain 'n' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN n 9 " --> pdb=" O SER n 88 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N VAL n 136 " --> pdb=" O GLU n 140 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N GLU n 140 " --> pdb=" O VAL n 136 " (cutoff:3.500A) Processing sheet with id= FX, first strand: chain 'n' and resid 105 through 106 Processing sheet with id= FY, first strand: chain 'c' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN c 9 " --> pdb=" O SER c 88 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N VAL c 136 " --> pdb=" O GLU c 140 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N GLU c 140 " --> pdb=" O VAL c 136 " (cutoff:3.500A) Processing sheet with id= FZ, first strand: chain 'c' and resid 31 through 32 Processing sheet with id= GA, first strand: chain 'c' and resid 105 through 106 Processing sheet with id= GB, first strand: chain 'c' and resid 109 through 110 Processing sheet with id= GC, first strand: chain 'i' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN i 9 " --> pdb=" O SER i 88 " (cutoff:3.500A) Processing sheet with id= GD, first strand: chain 'i' and resid 105 through 106 Processing sheet with id= GE, first strand: chain 'i' and resid 109 through 110 Processing sheet with id= GF, first strand: chain 'f' and resid 7 through 13 removed outlier: 3.532A pdb=" N ASN f 9 " --> pdb=" O SER f 88 " (cutoff:3.500A) Processing sheet with id= GG, first strand: chain 'f' and resid 105 through 106 Processing sheet with id= GH, first strand: chain 'f' and resid 109 through 110 Processing sheet with id= GI, first strand: chain 'o' and resid 7 through 13 removed outlier: 3.530A pdb=" N ASN o 9 " --> pdb=" O SER o 88 " (cutoff:3.500A) Processing sheet with id= GJ, first strand: chain 'o' and resid 105 through 106 Processing sheet with id= GK, first strand: chain 'o' and resid 109 through 110 Processing sheet with id= GL, first strand: chain 'l' and resid 7 through 13 removed outlier: 3.535A pdb=" N ASN l 9 " --> pdb=" O SER l 88 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N VAL l 136 " --> pdb=" O GLU l 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU l 140 " --> pdb=" O VAL l 136 " (cutoff:3.500A) Processing sheet with id= GM, first strand: chain 'l' and resid 105 through 106 Processing sheet with id= GN, first strand: chain 'l' and resid 109 through 110 Processing sheet with id= GO, first strand: chain 'p' and resid 7 through 13 removed outlier: 3.533A pdb=" N ASN p 9 " --> pdb=" O SER p 88 " (cutoff:3.500A) Processing sheet with id= GP, first strand: chain 'p' and resid 105 through 106 Processing sheet with id= GQ, first strand: chain 'q' and resid 7 through 13 removed outlier: 3.526A pdb=" N ASN q 9 " --> pdb=" O SER q 88 " (cutoff:3.500A) Processing sheet with id= GR, first strand: chain 'q' and resid 31 through 32 Processing sheet with id= GS, first strand: chain 'q' and resid 105 through 106 Processing sheet with id= GT, first strand: chain 'q' and resid 109 through 110 Processing sheet with id= GU, first strand: chain 's' and resid 7 through 13 removed outlier: 3.541A pdb=" N ASN s 9 " --> pdb=" O SER s 88 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N VAL s 136 " --> pdb=" O GLU s 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU s 140 " --> pdb=" O VAL s 136 " (cutoff:3.500A) Processing sheet with id= GV, first strand: chain 's' and resid 105 through 106 Processing sheet with id= GW, first strand: chain 's' and resid 109 through 110 Processing sheet with id= GX, first strand: chain 'r' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN r 9 " --> pdb=" O SER r 88 " (cutoff:3.500A) Processing sheet with id= GY, first strand: chain 'r' and resid 105 through 106 Processing sheet with id= GZ, first strand: chain 'r' and resid 109 through 110 Processing sheet with id= HA, first strand: chain 'u' and resid 7 through 13 removed outlier: 3.524A pdb=" N ASN u 9 " --> pdb=" O SER u 88 " (cutoff:3.500A) Processing sheet with id= HB, first strand: chain 'u' and resid 105 through 106 Processing sheet with id= HC, first strand: chain 'u' and resid 109 through 110 Processing sheet with id= HD, first strand: chain 't' and resid 7 through 13 removed outlier: 3.540A pdb=" N ASN t 9 " --> pdb=" O SER t 88 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N VAL t 136 " --> pdb=" O GLU t 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU t 140 " --> pdb=" O VAL t 136 " (cutoff:3.500A) Processing sheet with id= HE, first strand: chain 't' and resid 105 through 106 Processing sheet with id= HF, first strand: chain 't' and resid 109 through 110 Processing sheet with id= HG, first strand: chain 'v' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN v 9 " --> pdb=" O SER v 88 " (cutoff:3.500A) Processing sheet with id= HH, first strand: chain 'v' and resid 105 through 106 3118 hydrogen bonds defined for protein. 7914 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: 53.60 Time building geometry restraints manager: 35.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.04 - 1.20: 40 1.20 - 1.35: 33691 1.35 - 1.51: 27510 1.51 - 1.66: 39823 1.66 - 1.82: 504 Bond restraints: 101568 Sorted by residual: bond pdb=" CG ASN H 369 " pdb=" ND2 ASN H 369 " ideal model delta sigma weight residual 1.328 1.044 0.284 2.10e-02 2.27e+03 1.83e+02 bond pdb=" CG ASN q 63 " pdb=" ND2 ASN q 63 " ideal model delta sigma weight residual 1.328 1.090 0.238 2.10e-02 2.27e+03 1.28e+02 bond pdb=" CG ASN r 63 " pdb=" ND2 ASN r 63 " ideal model delta sigma weight residual 1.328 1.091 0.237 2.10e-02 2.27e+03 1.28e+02 bond pdb=" CG ASN s 63 " pdb=" ND2 ASN s 63 " ideal model delta sigma weight residual 1.328 1.096 0.232 2.10e-02 2.27e+03 1.22e+02 bond pdb=" CG ASN t 63 " pdb=" ND2 ASN t 63 " ideal model delta sigma weight residual 1.328 1.097 0.231 2.10e-02 2.27e+03 1.21e+02 ... (remaining 101563 not shown) Histogram of bond angle deviations from ideal: 99.05 - 106.07: 2479 106.07 - 113.08: 53797 113.08 - 120.10: 33072 120.10 - 127.11: 47784 127.11 - 134.12: 988 Bond angle restraints: 138120 Sorted by residual: angle pdb=" OD1 ASN H 369 " pdb=" CG ASN H 369 " pdb=" ND2 ASN H 369 " ideal model delta sigma weight residual 122.60 116.92 5.68 1.00e+00 1.00e+00 3.22e+01 angle pdb=" N ARG R 265 " pdb=" CA ARG R 265 " pdb=" C ARG R 265 " ideal model delta sigma weight residual 108.96 116.44 -7.48 1.49e+00 4.50e-01 2.52e+01 angle pdb=" N ARG g 265 " pdb=" CA ARG g 265 " pdb=" C ARG g 265 " ideal model delta sigma weight residual 108.96 116.43 -7.47 1.49e+00 4.50e-01 2.51e+01 angle pdb=" N ARG J 265 " pdb=" CA ARG J 265 " pdb=" C ARG J 265 " ideal model delta sigma weight residual 108.96 116.42 -7.46 1.49e+00 4.50e-01 2.51e+01 angle pdb=" N ARG N 265 " pdb=" CA ARG N 265 " pdb=" C ARG N 265 " ideal model delta sigma weight residual 108.96 116.40 -7.44 1.49e+00 4.50e-01 2.49e+01 ... (remaining 138115 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.96: 55810 17.96 - 35.92: 3354 35.92 - 53.88: 812 53.88 - 71.84: 264 71.84 - 89.79: 120 Dihedral angle restraints: 60360 sinusoidal: 22704 harmonic: 37656 Sorted by residual: dihedral pdb=" CA ALA Y 65 " pdb=" C ALA Y 65 " pdb=" N ARG Y 66 " pdb=" CA ARG Y 66 " ideal model delta harmonic sigma weight residual 180.00 -159.35 -20.65 0 5.00e+00 4.00e-02 1.71e+01 dihedral pdb=" CA ALA T 65 " pdb=" C ALA T 65 " pdb=" N ARG T 66 " pdb=" CA ARG T 66 " ideal model delta harmonic sigma weight residual -180.00 -159.36 -20.64 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA ALA b 65 " pdb=" C ALA b 65 " pdb=" N ARG b 66 " pdb=" CA ARG b 66 " ideal model delta harmonic sigma weight residual -180.00 -159.38 -20.62 0 5.00e+00 4.00e-02 1.70e+01 ... (remaining 60357 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 9103 0.042 - 0.084: 3833 0.084 - 0.126: 1559 0.126 - 0.168: 871 0.168 - 0.209: 282 Chirality restraints: 15648 Sorted by residual: chirality pdb=" CA LYS S 108 " pdb=" N LYS S 108 " pdb=" C LYS S 108 " pdb=" CB LYS S 108 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CA VAL F 353 " pdb=" N VAL F 353 " pdb=" C VAL F 353 " pdb=" CB VAL F 353 " both_signs ideal model delta sigma weight residual False 2.44 2.65 -0.21 2.00e-01 2.50e+01 1.08e+00 chirality pdb=" CA VAL R 353 " pdb=" N VAL R 353 " pdb=" C VAL R 353 " pdb=" CB VAL R 353 " both_signs ideal model delta sigma weight residual False 2.44 2.65 -0.21 2.00e-01 2.50e+01 1.07e+00 ... (remaining 15645 not shown) Planarity restraints: 18216 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN t 63 " -0.020 2.00e-02 2.50e+03 4.27e-02 1.82e+01 pdb=" CG ASN t 63 " 0.074 2.00e-02 2.50e+03 pdb=" OD1 ASN t 63 " -0.028 2.00e-02 2.50e+03 pdb=" ND2 ASN t 63 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN s 63 " 0.019 2.00e-02 2.50e+03 4.16e-02 1.73e+01 pdb=" CG ASN s 63 " -0.072 2.00e-02 2.50e+03 pdb=" OD1 ASN s 63 " 0.027 2.00e-02 2.50e+03 pdb=" ND2 ASN s 63 " 0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN r 63 " 0.018 2.00e-02 2.50e+03 3.83e-02 1.46e+01 pdb=" CG ASN r 63 " -0.066 2.00e-02 2.50e+03 pdb=" OD1 ASN r 63 " 0.025 2.00e-02 2.50e+03 pdb=" ND2 ASN r 63 " 0.023 2.00e-02 2.50e+03 ... (remaining 18213 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.81: 27871 2.81 - 3.33: 106616 3.33 - 3.85: 166649 3.85 - 4.38: 202179 4.38 - 4.90: 340444 Nonbonded interactions: 843759 Sorted by model distance: nonbonded pdb=" O LYS I 118 " pdb=" OG SER I 119 " model vdw 2.284 2.440 nonbonded pdb=" O LYS D 118 " pdb=" OG SER D 119 " model vdw 2.284 2.440 nonbonded pdb=" O LYS A 118 " pdb=" OG SER A 119 " model vdw 2.285 2.440 nonbonded pdb=" O LYS g 118 " pdb=" OG SER g 119 " model vdw 2.286 2.440 nonbonded pdb=" O LYS m 118 " pdb=" OG SER m 119 " model vdw 2.286 2.440 ... (remaining 843754 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 '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 'X' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' selection = chain 'm' } ncs_group { reference = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'Y' selection = chain 'Z' selection = chain 'b' selection = chain 'c' selection = chain 'e' selection = chain 'f' selection = chain 'h' selection = chain 'i' selection = chain 'k' selection = chain 'l' 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' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.620 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 18.630 Check model and map are aligned: 1.120 Set scattering table: 0.690 Process input model: 221.780 Find NCS groups from input model: 5.480 Set up NCS constraints: 1.290 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:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 257.600 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8004 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 : 0.008 0.284 101568 Z= 0.499 Angle : 1.163 8.300 138120 Z= 0.731 Chirality : 0.063 0.209 15648 Planarity : 0.004 0.043 18216 Dihedral : 14.054 89.794 36216 Min Nonbonded Distance : 2.284 Molprobity Statistics. All-atom Clashscore : 4.67 Ramachandran Plot: Outliers : 5.83 % Allowed : 19.10 % Favored : 75.07 % Rotamer: Outliers : 8.68 % Allowed : 9.60 % Favored : 81.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.24 (0.06), residues: 13128 helix: -1.51 (0.08), residues: 3360 sheet: -4.54 (0.07), residues: 2352 loop : -4.26 (0.06), residues: 7416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 278 HIS 0.023 0.004 HIS d 133 PHE 0.012 0.002 PHE b 73 TYR 0.011 0.002 TYR o 38 ARG 0.004 0.001 ARG g 177 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4669 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 887 poor density : 3782 time to evaluate : 8.690 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: A 12 VAL cc_start: 0.8532 (p) cc_final: 0.8300 (p) REVERT: A 53 LYS cc_start: 0.8115 (OUTLIER) cc_final: 0.7701 (mttt) REVERT: A 74 ASN cc_start: 0.8198 (m-40) cc_final: 0.7931 (m-40) REVERT: A 149 LYS cc_start: 0.8480 (mtpt) cc_final: 0.8235 (ptpt) REVERT: A 208 PHE cc_start: 0.8991 (OUTLIER) cc_final: 0.8356 (m-80) REVERT: A 227 LYS cc_start: 0.7573 (mmtt) cc_final: 0.7325 (tttm) REVERT: A 287 MET cc_start: 0.7959 (tmt) cc_final: 0.7451 (tmt) REVERT: A 350 GLN cc_start: 0.8931 (mm-40) cc_final: 0.8703 (tt0) REVERT: A 377 GLN cc_start: 0.8479 (tt0) cc_final: 0.8232 (tt0) REVERT: S 3 ILE cc_start: 0.6101 (OUTLIER) cc_final: 0.5766 (tp) REVERT: S 66 ARG cc_start: 0.8492 (OUTLIER) cc_final: 0.8050 (mmt180) REVERT: S 82 ASN cc_start: 0.8297 (OUTLIER) cc_final: 0.7996 (p0) REVERT: B 12 VAL cc_start: 0.8232 (p) cc_final: 0.7931 (p) REVERT: B 53 LYS cc_start: 0.8326 (OUTLIER) cc_final: 0.8014 (mttt) REVERT: B 176 LYS cc_start: 0.8609 (tttt) cc_final: 0.8225 (ttpp) REVERT: B 208 PHE cc_start: 0.9089 (OUTLIER) cc_final: 0.8400 (m-80) REVERT: B 287 MET cc_start: 0.7918 (tmt) cc_final: 0.7542 (tmm) REVERT: C 4 PHE cc_start: 0.7608 (t80) cc_final: 0.7297 (t80) REVERT: C 12 VAL cc_start: 0.8423 (p) cc_final: 0.8159 (p) REVERT: C 53 LYS cc_start: 0.8282 (OUTLIER) cc_final: 0.7949 (mttt) REVERT: C 176 LYS cc_start: 0.8718 (tttt) cc_final: 0.8267 (ttpp) REVERT: C 208 PHE cc_start: 0.9012 (OUTLIER) cc_final: 0.8546 (m-80) REVERT: C 249 LEU cc_start: 0.8826 (tp) cc_final: 0.8586 (mp) REVERT: C 354 TYR cc_start: 0.8670 (m-80) cc_final: 0.8197 (m-80) REVERT: D 12 VAL cc_start: 0.8488 (p) cc_final: 0.8279 (p) REVERT: D 53 LYS cc_start: 0.8176 (OUTLIER) cc_final: 0.7851 (mttt) REVERT: D 74 ASN cc_start: 0.8196 (m-40) cc_final: 0.7927 (m-40) REVERT: D 208 PHE cc_start: 0.8987 (OUTLIER) cc_final: 0.8336 (m-80) REVERT: D 227 LYS cc_start: 0.7636 (mmtt) cc_final: 0.7405 (tttm) REVERT: D 287 MET cc_start: 0.7828 (tmt) cc_final: 0.7313 (tmt) REVERT: D 350 GLN cc_start: 0.8858 (mm-40) cc_final: 0.8641 (tt0) REVERT: E 12 VAL cc_start: 0.8240 (p) cc_final: 0.7909 (p) REVERT: E 53 LYS cc_start: 0.8400 (OUTLIER) cc_final: 0.8069 (mttt) REVERT: E 74 ASN cc_start: 0.8137 (m-40) cc_final: 0.7478 (m110) REVERT: E 176 LYS cc_start: 0.8557 (tttt) cc_final: 0.8263 (ttpp) REVERT: E 208 PHE cc_start: 0.9022 (OUTLIER) cc_final: 0.8334 (m-80) REVERT: E 249 LEU cc_start: 0.8688 (tp) cc_final: 0.8407 (mp) REVERT: E 287 MET cc_start: 0.7940 (tmt) cc_final: 0.7628 (tmm) REVERT: F 4 PHE cc_start: 0.7520 (t80) cc_final: 0.7231 (t80) REVERT: F 53 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.8011 (mttt) REVERT: F 137 GLN cc_start: 0.8385 (tm-30) cc_final: 0.7813 (tp-100) REVERT: F 141 THR cc_start: 0.8610 (m) cc_final: 0.8263 (p) REVERT: F 176 LYS cc_start: 0.8748 (tttt) cc_final: 0.8277 (ttpp) REVERT: F 208 PHE cc_start: 0.9004 (OUTLIER) cc_final: 0.8604 (m-80) REVERT: F 227 LYS cc_start: 0.7780 (mmtt) cc_final: 0.7563 (tppt) REVERT: F 249 LEU cc_start: 0.8820 (tp) cc_final: 0.8536 (mp) REVERT: F 354 TYR cc_start: 0.8703 (m-80) cc_final: 0.8283 (m-80) REVERT: G 11 ASN cc_start: 0.8513 (t0) cc_final: 0.8212 (t0) REVERT: G 12 VAL cc_start: 0.8070 (p) cc_final: 0.7728 (m) REVERT: G 19 ILE cc_start: 0.7344 (OUTLIER) cc_final: 0.7093 (mm) REVERT: G 53 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7550 (tppt) REVERT: G 74 ASN cc_start: 0.8326 (m-40) cc_final: 0.8019 (m110) REVERT: G 85 VAL cc_start: 0.8838 (t) cc_final: 0.8412 (t) REVERT: G 176 LYS cc_start: 0.8737 (tttt) cc_final: 0.8318 (ttpt) REVERT: K 11 ASN cc_start: 0.8811 (t0) cc_final: 0.8520 (t0) REVERT: K 53 LYS cc_start: 0.8271 (OUTLIER) cc_final: 0.7985 (mttt) REVERT: K 74 ASN cc_start: 0.8255 (m-40) cc_final: 0.7394 (m110) REVERT: K 94 GLN cc_start: 0.8703 (tp-100) cc_final: 0.8388 (tp40) REVERT: K 227 LYS cc_start: 0.7863 (mmtt) cc_final: 0.7490 (tttt) REVERT: K 252 ASN cc_start: 0.8302 (m-40) cc_final: 0.7930 (m-40) REVERT: K 287 MET cc_start: 0.8105 (tmt) cc_final: 0.7757 (tmm) REVERT: I 53 LYS cc_start: 0.8509 (OUTLIER) cc_final: 0.7759 (tppt) REVERT: I 74 ASN cc_start: 0.8418 (m-40) cc_final: 0.8094 (m110) REVERT: I 85 VAL cc_start: 0.8821 (t) cc_final: 0.8349 (t) REVERT: I 94 GLN cc_start: 0.8762 (tp-100) cc_final: 0.8497 (tp40) REVERT: I 176 LYS cc_start: 0.8427 (tttt) cc_final: 0.8212 (ttpp) REVERT: I 203 TYR cc_start: 0.9023 (m-80) cc_final: 0.8443 (m-80) REVERT: I 287 MET cc_start: 0.8219 (tmt) cc_final: 0.7844 (tmm) REVERT: O 19 ILE cc_start: 0.7408 (OUTLIER) cc_final: 0.7190 (mm) REVERT: O 53 LYS cc_start: 0.8282 (OUTLIER) cc_final: 0.7700 (tppt) REVERT: O 74 ASN cc_start: 0.8350 (m-40) cc_final: 0.8044 (m110) REVERT: O 85 VAL cc_start: 0.8765 (t) cc_final: 0.8341 (t) REVERT: O 137 GLN cc_start: 0.8355 (tm-30) cc_final: 0.8048 (tp40) REVERT: O 141 THR cc_start: 0.8577 (m) cc_final: 0.8271 (p) REVERT: O 176 LYS cc_start: 0.8719 (tttt) cc_final: 0.8244 (ttpt) REVERT: M 11 ASN cc_start: 0.8794 (t0) cc_final: 0.8569 (t0) REVERT: M 53 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7838 (tppt) REVERT: M 74 ASN cc_start: 0.8295 (m-40) cc_final: 0.7599 (m110) REVERT: M 94 GLN cc_start: 0.8670 (tp-100) cc_final: 0.8363 (tp40) REVERT: M 227 LYS cc_start: 0.7808 (mmtt) cc_final: 0.7357 (tttt) REVERT: M 252 ASN cc_start: 0.8228 (m-40) cc_final: 0.7913 (m-40) REVERT: M 287 MET cc_start: 0.8096 (tmt) cc_final: 0.7755 (tmm) REVERT: Q 53 LYS cc_start: 0.8455 (OUTLIER) cc_final: 0.7705 (tppt) REVERT: Q 74 ASN cc_start: 0.8392 (m-40) cc_final: 0.8149 (m110) REVERT: Q 94 GLN cc_start: 0.8769 (tp-100) cc_final: 0.8476 (tp40) REVERT: Q 203 TYR cc_start: 0.9052 (m-80) cc_final: 0.8561 (m-80) REVERT: Q 287 MET cc_start: 0.8226 (tmt) cc_final: 0.7836 (tmm) REVERT: H 4 PHE cc_start: 0.7605 (t80) cc_final: 0.7364 (t80) REVERT: H 53 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.8139 (mtpt) REVERT: H 74 ASN cc_start: 0.8280 (m-40) cc_final: 0.7938 (m110) REVERT: H 94 GLN cc_start: 0.8577 (tp-100) cc_final: 0.8279 (tp40) REVERT: H 156 LEU cc_start: 0.8470 (mt) cc_final: 0.8152 (mt) REVERT: H 203 TYR cc_start: 0.9008 (m-80) cc_final: 0.8482 (m-80) REVERT: H 227 LYS cc_start: 0.7848 (mmtt) cc_final: 0.7299 (tppp) REVERT: H 287 MET cc_start: 0.7831 (tmt) cc_final: 0.7489 (tmm) REVERT: L 77 GLN cc_start: 0.7998 (tt0) cc_final: 0.7742 (tm-30) REVERT: L 169 TYR cc_start: 0.7870 (t80) cc_final: 0.7569 (t80) REVERT: L 303 ASP cc_start: 0.7871 (p0) cc_final: 0.7551 (p0) REVERT: J 19 ILE cc_start: 0.7342 (OUTLIER) cc_final: 0.6963 (mm) REVERT: J 74 ASN cc_start: 0.8161 (m-40) cc_final: 0.7943 (m110) REVERT: J 149 LYS cc_start: 0.8408 (mtpt) cc_final: 0.8167 (ptpt) REVERT: J 287 MET cc_start: 0.8048 (tmt) cc_final: 0.7718 (tmm) REVERT: P 4 PHE cc_start: 0.7722 (t80) cc_final: 0.7477 (t80) REVERT: P 17 ARG cc_start: 0.6590 (ptp-170) cc_final: 0.5964 (mpt-90) REVERT: P 53 LYS cc_start: 0.8380 (OUTLIER) cc_final: 0.8143 (mtpt) REVERT: P 74 ASN cc_start: 0.8319 (m-40) cc_final: 0.7959 (m110) REVERT: P 77 GLN cc_start: 0.8036 (tt0) cc_final: 0.7828 (tm-30) REVERT: P 94 GLN cc_start: 0.8572 (tp-100) cc_final: 0.8212 (tp40) REVERT: P 156 LEU cc_start: 0.8495 (mt) cc_final: 0.8170 (mt) REVERT: P 203 TYR cc_start: 0.9050 (m-80) cc_final: 0.8559 (m-80) REVERT: P 227 LYS cc_start: 0.7875 (mmtt) cc_final: 0.7315 (tppp) REVERT: P 287 MET cc_start: 0.7878 (tmt) cc_final: 0.7589 (tmm) REVERT: N 17 ARG cc_start: 0.6027 (ptp-170) cc_final: 0.5798 (mpt-90) REVERT: N 77 GLN cc_start: 0.8102 (tt0) cc_final: 0.7790 (tm-30) REVERT: N 156 LEU cc_start: 0.8563 (mt) cc_final: 0.8334 (mt) REVERT: N 287 MET cc_start: 0.8088 (tmt) cc_final: 0.7801 (tmm) REVERT: N 303 ASP cc_start: 0.7831 (p0) cc_final: 0.7490 (p0) REVERT: R 19 ILE cc_start: 0.7402 (OUTLIER) cc_final: 0.7050 (mm) REVERT: R 74 ASN cc_start: 0.8224 (m-40) cc_final: 0.7950 (m110) REVERT: R 156 LEU cc_start: 0.8500 (mt) cc_final: 0.8294 (mt) REVERT: R 287 MET cc_start: 0.8085 (tmt) cc_final: 0.7830 (tmm) REVERT: X 4 PHE cc_start: 0.7749 (t80) cc_final: 0.7474 (t80) REVERT: X 19 ILE cc_start: 0.7030 (OUTLIER) cc_final: 0.6814 (tp) REVERT: X 53 LYS cc_start: 0.8256 (OUTLIER) cc_final: 0.7623 (tppt) REVERT: X 74 ASN cc_start: 0.8130 (m-40) cc_final: 0.7913 (t0) REVERT: X 108 ARG cc_start: 0.7282 (mtp85) cc_final: 0.6959 (mtt180) REVERT: X 208 PHE cc_start: 0.9017 (OUTLIER) cc_final: 0.8745 (m-80) REVERT: X 227 LYS cc_start: 0.7780 (mmtt) cc_final: 0.7156 (tttm) REVERT: X 287 MET cc_start: 0.7951 (tmt) cc_final: 0.7697 (tmm) REVERT: d 4 PHE cc_start: 0.7904 (t80) cc_final: 0.7549 (t80) REVERT: d 12 VAL cc_start: 0.8317 (p) cc_final: 0.7938 (m) REVERT: d 19 ILE cc_start: 0.7122 (OUTLIER) cc_final: 0.6879 (mm) REVERT: d 53 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.8006 (tppt) REVERT: d 74 ASN cc_start: 0.8508 (m-40) cc_final: 0.7780 (m-40) REVERT: d 96 SER cc_start: 0.7912 (t) cc_final: 0.7690 (p) REVERT: d 149 LYS cc_start: 0.8136 (mtpt) cc_final: 0.7925 (ptpt) REVERT: d 208 PHE cc_start: 0.8897 (OUTLIER) cc_final: 0.8493 (t80) REVERT: d 227 LYS cc_start: 0.7912 (mmtt) cc_final: 0.7440 (tttm) REVERT: a 4 PHE cc_start: 0.8099 (t80) cc_final: 0.7840 (t80) REVERT: a 53 LYS cc_start: 0.8270 (OUTLIER) cc_final: 0.7797 (tppt) REVERT: a 74 ASN cc_start: 0.8178 (m-40) cc_final: 0.7313 (m-40) REVERT: a 176 LYS cc_start: 0.8437 (tttt) cc_final: 0.8185 (ttpp) REVERT: a 203 TYR cc_start: 0.8951 (m-80) cc_final: 0.8634 (m-80) REVERT: a 227 LYS cc_start: 0.7801 (mmtt) cc_final: 0.7188 (tttm) REVERT: a 287 MET cc_start: 0.8194 (tmt) cc_final: 0.7847 (tmm) REVERT: j 4 PHE cc_start: 0.7776 (t80) cc_final: 0.7515 (t80) REVERT: j 19 ILE cc_start: 0.7033 (OUTLIER) cc_final: 0.6779 (tp) REVERT: j 53 LYS cc_start: 0.8289 (OUTLIER) cc_final: 0.7677 (tppt) REVERT: j 74 ASN cc_start: 0.8173 (m-40) cc_final: 0.7686 (m110) REVERT: j 208 PHE cc_start: 0.9013 (OUTLIER) cc_final: 0.8768 (m-80) REVERT: j 227 LYS cc_start: 0.7731 (mmtt) cc_final: 0.7116 (tttm) REVERT: j 287 MET cc_start: 0.8023 (tmt) cc_final: 0.7739 (tmm) REVERT: g 12 VAL cc_start: 0.8291 (p) cc_final: 0.7932 (m) REVERT: g 19 ILE cc_start: 0.7163 (OUTLIER) cc_final: 0.6932 (mm) REVERT: g 53 LYS cc_start: 0.8603 (OUTLIER) cc_final: 0.8004 (tppt) REVERT: g 74 ASN cc_start: 0.8524 (m-40) cc_final: 0.7825 (m110) REVERT: g 96 SER cc_start: 0.8023 (t) cc_final: 0.7793 (p) REVERT: g 134 SER cc_start: 0.8574 (OUTLIER) cc_final: 0.8249 (m) REVERT: g 208 PHE cc_start: 0.8879 (OUTLIER) cc_final: 0.8417 (t80) REVERT: g 227 LYS cc_start: 0.7924 (mmtt) cc_final: 0.7432 (tttm) REVERT: m 4 PHE cc_start: 0.8047 (t80) cc_final: 0.7812 (t80) REVERT: m 53 LYS cc_start: 0.8267 (OUTLIER) cc_final: 0.7736 (tppt) REVERT: m 74 ASN cc_start: 0.8185 (m-40) cc_final: 0.7401 (m-40) REVERT: m 203 TYR cc_start: 0.8963 (m-80) cc_final: 0.8590 (m-80) REVERT: m 227 LYS cc_start: 0.7836 (mmtt) cc_final: 0.7203 (tttm) REVERT: U 3 ILE cc_start: 0.6311 (OUTLIER) cc_final: 0.5606 (mp) REVERT: U 23 VAL cc_start: 0.8340 (OUTLIER) cc_final: 0.7981 (m) REVERT: U 66 ARG cc_start: 0.8301 (OUTLIER) cc_final: 0.7906 (mmt-90) REVERT: U 82 ASN cc_start: 0.8393 (OUTLIER) cc_final: 0.8135 (p0) REVERT: U 134 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8766 (tp) REVERT: T 3 ILE cc_start: 0.5700 (OUTLIER) cc_final: 0.5345 (tp) REVERT: T 43 MET cc_start: 0.8189 (ptt) cc_final: 0.7961 (ptt) REVERT: T 49 ILE cc_start: 0.8077 (mm) cc_final: 0.7825 (mm) REVERT: T 78 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.7773 (mp10) REVERT: T 82 ASN cc_start: 0.8419 (OUTLIER) cc_final: 0.8213 (p0) REVERT: T 103 LEU cc_start: 0.9406 (OUTLIER) cc_final: 0.9019 (pp) REVERT: T 134 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8720 (tp) REVERT: W 3 ILE cc_start: 0.6218 (OUTLIER) cc_final: 0.5855 (tp) REVERT: W 66 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7942 (mmt180) REVERT: W 82 ASN cc_start: 0.8290 (OUTLIER) cc_final: 0.8006 (p0) REVERT: V 3 ILE cc_start: 0.6306 (OUTLIER) cc_final: 0.5607 (mp) REVERT: V 23 VAL cc_start: 0.8358 (OUTLIER) cc_final: 0.8002 (m) REVERT: V 66 ARG cc_start: 0.8351 (OUTLIER) cc_final: 0.8082 (mmt-90) REVERT: V 82 ASN cc_start: 0.8401 (OUTLIER) cc_final: 0.8136 (p0) REVERT: V 134 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8779 (tp) REVERT: Z 49 ILE cc_start: 0.8134 (mm) cc_final: 0.7900 (mm) REVERT: Z 66 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.8138 (mmt-90) REVERT: Z 78 GLN cc_start: 0.8076 (OUTLIER) cc_final: 0.7817 (mp10) REVERT: Z 82 ASN cc_start: 0.8411 (OUTLIER) cc_final: 0.8171 (p0) REVERT: Z 103 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9030 (pp) REVERT: Z 134 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8717 (tp) REVERT: Y 3 ILE cc_start: 0.6375 (OUTLIER) cc_final: 0.5779 (tp) REVERT: Y 23 VAL cc_start: 0.8696 (OUTLIER) cc_final: 0.8457 (m) REVERT: Y 66 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.8422 (mmt-90) REVERT: Y 82 ASN cc_start: 0.8481 (OUTLIER) cc_final: 0.8220 (p0) REVERT: Y 103 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8990 (pp) REVERT: Y 143 GLU cc_start: 0.7812 (tt0) cc_final: 0.7591 (tt0) REVERT: e 49 ILE cc_start: 0.8334 (mm) cc_final: 0.8017 (mm) REVERT: e 66 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.8196 (mmt-90) REVERT: e 103 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.8962 (pp) REVERT: e 116 LYS cc_start: 0.8318 (mttm) cc_final: 0.8092 (mttm) REVERT: b 3 ILE cc_start: 0.6067 (OUTLIER) cc_final: 0.5321 (tp) REVERT: b 62 THR cc_start: 0.8572 (t) cc_final: 0.8366 (t) REVERT: b 66 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.8287 (mmt-90) REVERT: b 124 LYS cc_start: 0.7555 (OUTLIER) cc_final: 0.7294 (mmtt) REVERT: k 3 ILE cc_start: 0.6444 (OUTLIER) cc_final: 0.5858 (tp) REVERT: k 23 VAL cc_start: 0.8691 (OUTLIER) cc_final: 0.8483 (m) REVERT: k 66 ARG cc_start: 0.8586 (OUTLIER) cc_final: 0.8223 (mmt-90) REVERT: k 82 ASN cc_start: 0.8444 (OUTLIER) cc_final: 0.8201 (p0) REVERT: k 103 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.8998 (pp) REVERT: k 143 GLU cc_start: 0.7777 (tt0) cc_final: 0.7520 (tt0) REVERT: h 49 ILE cc_start: 0.8301 (mm) cc_final: 0.7985 (mm) REVERT: h 66 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.8138 (mmt-90) REVERT: h 103 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.9010 (pp) REVERT: n 3 ILE cc_start: 0.6131 (OUTLIER) cc_final: 0.5390 (tp) REVERT: n 49 ILE cc_start: 0.8151 (mm) cc_final: 0.7941 (mt) REVERT: n 62 THR cc_start: 0.8547 (t) cc_final: 0.8329 (t) REVERT: n 66 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.8260 (mmt-90) REVERT: n 124 LYS cc_start: 0.7621 (OUTLIER) cc_final: 0.7400 (mmtt) REVERT: c 3 ILE cc_start: 0.6478 (OUTLIER) cc_final: 0.6252 (tp) REVERT: i 49 ILE cc_start: 0.8378 (mm) cc_final: 0.8082 (mm) REVERT: i 66 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.8034 (mmt-90) REVERT: i 166 LEU cc_start: 0.8277 (mt) cc_final: 0.8077 (mt) REVERT: f 3 ILE cc_start: 0.6362 (OUTLIER) cc_final: 0.5781 (tp) REVERT: f 15 ASP cc_start: 0.8306 (t0) cc_final: 0.8104 (t0) REVERT: f 23 VAL cc_start: 0.8448 (OUTLIER) cc_final: 0.8177 (m) REVERT: f 48 SER cc_start: 0.8852 (m) cc_final: 0.8604 (p) REVERT: f 49 ILE cc_start: 0.8328 (mm) cc_final: 0.7946 (mm) REVERT: f 66 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.8003 (tpp-160) REVERT: f 103 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8723 (pp) REVERT: f 116 LYS cc_start: 0.8434 (mttm) cc_final: 0.8234 (mttm) REVERT: f 151 ARG cc_start: 0.8558 (ttp-170) cc_final: 0.8328 (ttp-170) REVERT: o 3 ILE cc_start: 0.6506 (OUTLIER) cc_final: 0.6266 (tp) REVERT: o 103 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8719 (pp) REVERT: l 49 ILE cc_start: 0.8389 (mm) cc_final: 0.8105 (mm) REVERT: l 66 ARG cc_start: 0.8314 (OUTLIER) cc_final: 0.7770 (mmt-90) REVERT: l 134 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8752 (tp) REVERT: p 23 VAL cc_start: 0.8387 (OUTLIER) cc_final: 0.8123 (m) REVERT: p 48 SER cc_start: 0.8764 (m) cc_final: 0.8545 (p) REVERT: p 49 ILE cc_start: 0.8342 (mm) cc_final: 0.7953 (mm) REVERT: p 66 ARG cc_start: 0.8218 (OUTLIER) cc_final: 0.7979 (tpp-160) REVERT: p 103 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8646 (pp) REVERT: p 142 TYR cc_start: 0.8629 (m-10) cc_final: 0.8379 (m-10) REVERT: p 151 ARG cc_start: 0.8550 (ttp-170) cc_final: 0.8304 (ttp-170) REVERT: q 3 ILE cc_start: 0.6689 (OUTLIER) cc_final: 0.5675 (tp) REVERT: q 49 ILE cc_start: 0.8169 (mm) cc_final: 0.7733 (mm) REVERT: q 66 ARG cc_start: 0.8576 (OUTLIER) cc_final: 0.8010 (mmt-90) REVERT: q 86 ARG cc_start: 0.8246 (mtt-85) cc_final: 0.6499 (ttp80) REVERT: q 103 LEU cc_start: 0.9333 (OUTLIER) cc_final: 0.8884 (pp) REVERT: q 124 LYS cc_start: 0.7979 (OUTLIER) cc_final: 0.7768 (mttm) REVERT: q 151 ARG cc_start: 0.8552 (ttp-170) cc_final: 0.8284 (ttp-170) REVERT: s 66 ARG cc_start: 0.8281 (OUTLIER) cc_final: 0.7948 (mmt180) REVERT: s 86 ARG cc_start: 0.8577 (mtt-85) cc_final: 0.6717 (ttp80) REVERT: s 103 LEU cc_start: 0.9359 (OUTLIER) cc_final: 0.9059 (pp) REVERT: r 26 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8667 (mt) REVERT: r 49 ILE cc_start: 0.8069 (mm) cc_final: 0.7744 (mm) REVERT: r 82 ASN cc_start: 0.8371 (OUTLIER) cc_final: 0.8119 (p0) REVERT: r 86 ARG cc_start: 0.8399 (mtt-85) cc_final: 0.6643 (ttp80) REVERT: r 103 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.8877 (pp) REVERT: r 134 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.8805 (tp) REVERT: r 157 ASP cc_start: 0.7821 (t0) cc_final: 0.7507 (t0) REVERT: r 162 MET cc_start: 0.8754 (pp-130) cc_final: 0.8526 (tmm) REVERT: u 3 ILE cc_start: 0.6667 (OUTLIER) cc_final: 0.5792 (tp) REVERT: u 49 ILE cc_start: 0.8125 (mm) cc_final: 0.7670 (mm) REVERT: u 66 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.8002 (mmt-90) REVERT: u 86 ARG cc_start: 0.8210 (mtt-85) cc_final: 0.6444 (ttp80) REVERT: u 103 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.8877 (pp) REVERT: u 134 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.8872 (tp) REVERT: u 151 ARG cc_start: 0.8560 (ttp-170) cc_final: 0.8277 (ttp-170) REVERT: t 66 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.8014 (mmt180) REVERT: t 86 ARG cc_start: 0.8581 (mtt-85) cc_final: 0.6660 (ttp80) REVERT: t 103 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9064 (pp) REVERT: v 26 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8681 (mt) REVERT: v 49 ILE cc_start: 0.8100 (mm) cc_final: 0.7720 (mm) REVERT: v 66 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8292 (mmt180) REVERT: v 82 ASN cc_start: 0.8479 (OUTLIER) cc_final: 0.8207 (p0) REVERT: v 86 ARG cc_start: 0.8443 (mtt-85) cc_final: 0.6604 (ttp80) REVERT: v 103 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.8860 (pp) REVERT: v 134 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.8783 (tp) REVERT: v 157 ASP cc_start: 0.7772 (t0) cc_final: 0.7476 (t0) REVERT: v 162 MET cc_start: 0.8749 (pp-130) cc_final: 0.8533 (tmm) outliers start: 887 outliers final: 248 residues processed: 4408 average time/residue: 0.9531 time to fit residues: 7052.3366 Evaluate side-chains 2521 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 2154 time to evaluate : 8.450 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 134 SER Chi-restraints excluded: chain A residue 208 PHE Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 66 ARG Chi-restraints excluded: chain S residue 82 ASN Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 208 PHE Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 294 ILE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 208 PHE Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 274 SER Chi-restraints excluded: chain C residue 294 ILE Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 134 SER Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 274 SER Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 134 SER Chi-restraints excluded: chain E residue 208 PHE Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 274 SER Chi-restraints excluded: chain E residue 294 ILE Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 134 SER Chi-restraints excluded: chain F residue 208 PHE Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 274 SER Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 208 PHE Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 134 SER Chi-restraints excluded: chain K residue 208 PHE Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 274 SER Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 134 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 274 SER Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 134 SER Chi-restraints excluded: chain O residue 208 PHE Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 274 SER Chi-restraints excluded: chain O residue 294 ILE Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 208 PHE Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 274 SER Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 274 SER Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 208 PHE Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 274 SER Chi-restraints excluded: chain H residue 294 ILE Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 274 SER Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 208 PHE Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 274 SER Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 208 PHE Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 274 SER Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 134 SER Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 274 SER Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 208 PHE Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 134 SER Chi-restraints excluded: chain X residue 208 PHE Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 274 SER Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 134 SER Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 208 PHE Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 274 SER Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain d residue 379 LEU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 208 PHE Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 274 SER Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 134 SER Chi-restraints excluded: chain j residue 208 PHE Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 274 SER Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 182 ASP Chi-restraints excluded: chain g residue 208 PHE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 274 SER Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain g residue 379 LEU Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 134 SER Chi-restraints excluded: chain m residue 208 PHE Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 274 SER Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 82 ASN Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 134 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 54 GLU Chi-restraints excluded: chain T residue 78 GLN Chi-restraints excluded: chain T residue 82 ASN Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 54 GLU Chi-restraints excluded: chain W residue 66 ARG Chi-restraints excluded: chain W residue 82 ASN Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 23 VAL Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 82 ASN Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 54 GLU Chi-restraints excluded: chain Z residue 66 ARG Chi-restraints excluded: chain Z residue 78 GLN Chi-restraints excluded: chain Z residue 82 ASN Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 106 LEU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 66 ARG Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 134 LEU Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 54 GLU Chi-restraints excluded: chain b residue 66 ARG Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 124 LYS Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 12 LEU Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 66 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 134 LEU Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 66 ARG Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 12 LEU Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 54 GLU Chi-restraints excluded: chain n residue 66 ARG Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 124 LYS Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 8 THR Chi-restraints excluded: chain c residue 12 LEU Chi-restraints excluded: chain c residue 54 GLU Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 66 ARG Chi-restraints excluded: chain i residue 106 LEU Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 54 GLU Chi-restraints excluded: chain f residue 66 ARG Chi-restraints excluded: chain f residue 71 ASN Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 12 LEU Chi-restraints excluded: chain o residue 54 GLU Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 12 LEU Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 54 GLU Chi-restraints excluded: chain l residue 66 ARG Chi-restraints excluded: chain l residue 106 LEU Chi-restraints excluded: chain l residue 134 LEU Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 54 GLU Chi-restraints excluded: chain p residue 66 ARG Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 66 ARG Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 124 LYS Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 66 ARG Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 106 LEU Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 12 LEU Chi-restraints excluded: chain r residue 26 LEU Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 82 ASN Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 106 LEU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 54 GLU Chi-restraints excluded: chain u residue 66 ARG Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 66 ARG Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 106 LEU Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 12 LEU Chi-restraints excluded: chain v residue 26 LEU Chi-restraints excluded: chain v residue 54 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 82 ASN Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 134 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1094 optimal weight: 7.9990 chunk 982 optimal weight: 4.9990 chunk 545 optimal weight: 3.9990 chunk 335 optimal weight: 6.9990 chunk 662 optimal weight: 6.9990 chunk 524 optimal weight: 6.9990 chunk 1015 optimal weight: 5.9990 chunk 393 optimal weight: 1.9990 chunk 617 optimal weight: 8.9990 chunk 756 optimal weight: 7.9990 chunk 1176 optimal weight: 2.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 186 GLN S 37 GLN ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 186 GLN C 328 GLN D 124 GLN D 186 GLN F 186 GLN F 328 GLN G 11 ASN G 298 HIS K 298 HIS K 350 GLN O 298 HIS M 298 HIS ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 369 ASN L 137 GLN J 94 GLN J 137 GLN J 377 GLN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 137 GLN R 94 GLN R 377 GLN X 94 GLN X 186 GLN ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 94 GLN ** g 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 11 ASN U 37 GLN ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 164 ASN T 9 ASN ** T 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 158 GLN W 9 ASN W 37 GLN ** W 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 11 ASN V 37 GLN ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 164 ASN Z 9 ASN ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 158 GLN Y 37 GLN ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 92 GLN Y 158 GLN e 9 ASN ** e 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 92 GLN e 158 GLN b 37 GLN ** b 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 92 GLN b 158 GLN k 37 GLN ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 92 GLN ** h 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 158 GLN n 37 GLN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 92 GLN n 158 GLN ** c 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 158 GLN i 9 ASN i 11 ASN i 37 GLN ** i 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 11 ASN f 158 GLN l 9 ASN l 11 ASN l 37 GLN ** l 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 158 GLN p 11 ASN p 158 GLN ** p 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN s 63 ASN r 9 ASN r 37 GLN r 63 ASN u 158 GLN t 63 ASN v 9 ASN v 37 GLN Total number of N/Q/H flips: 74 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.3469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 101568 Z= 0.394 Angle : 0.800 9.752 138120 Z= 0.418 Chirality : 0.049 0.200 15648 Planarity : 0.005 0.050 18216 Dihedral : 9.536 85.043 14968 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 12.72 Ramachandran Plot: Outliers : 1.96 % Allowed : 12.86 % Favored : 85.18 % Rotamer: Outliers : 8.42 % Allowed : 18.62 % Favored : 72.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.76 (0.07), residues: 13128 helix: -0.08 (0.09), residues: 3432 sheet: -3.91 (0.08), residues: 2280 loop : -3.36 (0.07), residues: 7416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP B 188 HIS 0.004 0.001 HIS g 5 PHE 0.021 0.002 PHE i 123 TYR 0.021 0.003 TYR A 264 ARG 0.008 0.001 ARG M 75 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3216 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 861 poor density : 2355 time to evaluate : 8.594 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: A 53 LYS cc_start: 0.8242 (OUTLIER) cc_final: 0.7875 (mttt) REVERT: A 74 ASN cc_start: 0.8358 (m-40) cc_final: 0.7940 (m110) REVERT: A 143 MET cc_start: 0.7851 (OUTLIER) cc_final: 0.7628 (mtt) REVERT: A 287 MET cc_start: 0.7896 (tmt) cc_final: 0.7533 (tmt) REVERT: A 335 GLU cc_start: 0.7932 (tt0) cc_final: 0.7667 (tt0) REVERT: S 53 LEU cc_start: 0.8704 (mp) cc_final: 0.8496 (mt) REVERT: S 66 ARG cc_start: 0.8707 (OUTLIER) cc_final: 0.8372 (mmt-90) REVERT: B 53 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8078 (mttt) REVERT: B 73 TYR cc_start: 0.8220 (m-10) cc_final: 0.7897 (m-80) REVERT: B 277 LYS cc_start: 0.8784 (OUTLIER) cc_final: 0.8579 (ptmm) REVERT: B 335 GLU cc_start: 0.7759 (tt0) cc_final: 0.7210 (tt0) REVERT: B 384 ASP cc_start: 0.6759 (t0) cc_final: 0.6470 (t70) REVERT: C 32 VAL cc_start: 0.9058 (OUTLIER) cc_final: 0.8852 (t) REVERT: C 53 LYS cc_start: 0.8262 (OUTLIER) cc_final: 0.7841 (mttp) REVERT: C 74 ASN cc_start: 0.8322 (m110) cc_final: 0.8071 (m110) REVERT: C 133 HIS cc_start: 0.8560 (OUTLIER) cc_final: 0.8066 (m-70) REVERT: C 249 LEU cc_start: 0.8935 (tp) cc_final: 0.8596 (mm) REVERT: C 384 ASP cc_start: 0.6638 (t0) cc_final: 0.6422 (t0) REVERT: D 53 LYS cc_start: 0.8264 (OUTLIER) cc_final: 0.7908 (mttt) REVERT: D 74 ASN cc_start: 0.8367 (m-40) cc_final: 0.8042 (m110) REVERT: D 143 MET cc_start: 0.7822 (OUTLIER) cc_final: 0.7601 (mtt) REVERT: D 287 MET cc_start: 0.7902 (tmt) cc_final: 0.7534 (tmt) REVERT: E 53 LYS cc_start: 0.8407 (OUTLIER) cc_final: 0.7601 (tppt) REVERT: E 120 ARG cc_start: 0.7859 (mmt90) cc_final: 0.7589 (mmt90) REVERT: F 32 VAL cc_start: 0.9054 (OUTLIER) cc_final: 0.8844 (t) REVERT: F 53 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7871 (mttp) REVERT: F 74 ASN cc_start: 0.8417 (m110) cc_final: 0.7176 (m110) REVERT: F 133 HIS cc_start: 0.8560 (OUTLIER) cc_final: 0.8005 (m-70) REVERT: F 227 LYS cc_start: 0.7639 (mmtt) cc_final: 0.7394 (ttmm) REVERT: F 249 LEU cc_start: 0.8933 (tp) cc_final: 0.8551 (mm) REVERT: G 53 LYS cc_start: 0.8226 (OUTLIER) cc_final: 0.7633 (tppt) REVERT: G 74 ASN cc_start: 0.8214 (m-40) cc_final: 0.7790 (m-40) REVERT: G 283 ARG cc_start: 0.7674 (OUTLIER) cc_final: 0.7387 (mmm-85) REVERT: G 287 MET cc_start: 0.8229 (tmm) cc_final: 0.7856 (tmm) REVERT: G 321 PHE cc_start: 0.8209 (m-80) cc_final: 0.7955 (m-80) REVERT: K 53 LYS cc_start: 0.8383 (OUTLIER) cc_final: 0.7796 (tppt) REVERT: K 74 ASN cc_start: 0.8301 (m-40) cc_final: 0.7873 (m-40) REVERT: K 169 TYR cc_start: 0.8107 (t80) cc_final: 0.7777 (t80) REVERT: K 252 ASN cc_start: 0.8518 (m-40) cc_final: 0.8277 (m-40) REVERT: K 287 MET cc_start: 0.8389 (tmt) cc_final: 0.8114 (tmm) REVERT: K 321 PHE cc_start: 0.8044 (m-80) cc_final: 0.7790 (m-80) REVERT: I 53 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.7772 (tppt) REVERT: I 133 HIS cc_start: 0.8400 (OUTLIER) cc_final: 0.7122 (m-70) REVERT: I 181 VAL cc_start: 0.8821 (t) cc_final: 0.8473 (m) REVERT: I 203 TYR cc_start: 0.8960 (m-80) cc_final: 0.8584 (m-80) REVERT: O 53 LYS cc_start: 0.8201 (OUTLIER) cc_final: 0.7650 (tppt) REVERT: O 74 ASN cc_start: 0.8243 (m-40) cc_final: 0.7814 (m-40) REVERT: O 283 ARG cc_start: 0.7685 (OUTLIER) cc_final: 0.7406 (mmm-85) REVERT: O 321 PHE cc_start: 0.8234 (m-80) cc_final: 0.7983 (m-80) REVERT: O 367 ASN cc_start: 0.8301 (t0) cc_final: 0.8089 (t0) REVERT: M 53 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7861 (tppt) REVERT: M 74 ASN cc_start: 0.8410 (m-40) cc_final: 0.7991 (m-40) REVERT: M 169 TYR cc_start: 0.7866 (t80) cc_final: 0.7652 (t80) REVERT: M 252 ASN cc_start: 0.8517 (m-40) cc_final: 0.8283 (m-40) REVERT: M 287 MET cc_start: 0.8373 (tmt) cc_final: 0.8137 (tmm) REVERT: M 321 PHE cc_start: 0.8059 (m-80) cc_final: 0.7788 (m-80) REVERT: Q 53 LYS cc_start: 0.8558 (OUTLIER) cc_final: 0.7811 (tppt) REVERT: Q 133 HIS cc_start: 0.8398 (OUTLIER) cc_final: 0.7144 (m-70) REVERT: H 4 PHE cc_start: 0.7412 (t80) cc_final: 0.7161 (t80) REVERT: H 17 ARG cc_start: 0.6296 (ptp-170) cc_final: 0.5805 (mpp80) REVERT: H 53 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.8054 (mtpt) REVERT: H 70 GLU cc_start: 0.7539 (tm-30) cc_final: 0.7088 (tm-30) REVERT: H 74 ASN cc_start: 0.8299 (m-40) cc_final: 0.7742 (m110) REVERT: H 94 GLN cc_start: 0.8610 (tp-100) cc_final: 0.8277 (tp40) REVERT: H 203 TYR cc_start: 0.8966 (m-80) cc_final: 0.8728 (m-80) REVERT: L 17 ARG cc_start: 0.5919 (ptp-170) cc_final: 0.5693 (mtt180) REVERT: L 77 GLN cc_start: 0.8383 (tt0) cc_final: 0.8004 (tm-30) REVERT: L 133 HIS cc_start: 0.8314 (OUTLIER) cc_final: 0.7376 (m-70) REVERT: J 17 ARG cc_start: 0.6262 (ptp-170) cc_final: 0.5860 (mpp80) REVERT: J 19 ILE cc_start: 0.7423 (OUTLIER) cc_final: 0.7057 (mm) REVERT: J 32 VAL cc_start: 0.9241 (OUTLIER) cc_final: 0.8926 (t) REVERT: J 77 GLN cc_start: 0.8100 (tm-30) cc_final: 0.7663 (tm-30) REVERT: J 133 HIS cc_start: 0.8424 (OUTLIER) cc_final: 0.7821 (m-70) REVERT: J 137 GLN cc_start: 0.8213 (OUTLIER) cc_final: 0.7821 (tp40) REVERT: J 335 GLU cc_start: 0.7617 (tt0) cc_final: 0.7354 (tt0) REVERT: J 373 GLU cc_start: 0.7238 (pt0) cc_final: 0.6922 (pm20) REVERT: P 4 PHE cc_start: 0.7454 (t80) cc_final: 0.7191 (t80) REVERT: P 17 ARG cc_start: 0.6294 (ptp-170) cc_final: 0.5833 (mpp80) REVERT: P 53 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.8057 (mtpt) REVERT: P 70 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7053 (tm-30) REVERT: P 74 ASN cc_start: 0.8261 (m-40) cc_final: 0.7705 (m110) REVERT: P 77 GLN cc_start: 0.8342 (tt0) cc_final: 0.8024 (tm-30) REVERT: P 94 GLN cc_start: 0.8613 (tp-100) cc_final: 0.8233 (tp40) REVERT: N 17 ARG cc_start: 0.6036 (ptp-170) cc_final: 0.5808 (mtt180) REVERT: N 77 GLN cc_start: 0.8381 (tt0) cc_final: 0.7961 (tm-30) REVERT: N 133 HIS cc_start: 0.8372 (OUTLIER) cc_final: 0.7493 (m-70) REVERT: N 169 TYR cc_start: 0.8141 (t80) cc_final: 0.7816 (t80) REVERT: R 17 ARG cc_start: 0.6242 (ptp-170) cc_final: 0.5850 (mpp80) REVERT: R 19 ILE cc_start: 0.7535 (OUTLIER) cc_final: 0.7171 (mm) REVERT: R 32 VAL cc_start: 0.9156 (OUTLIER) cc_final: 0.8857 (t) REVERT: R 77 GLN cc_start: 0.8097 (tm-30) cc_final: 0.7652 (tm-30) REVERT: R 133 HIS cc_start: 0.8457 (OUTLIER) cc_final: 0.7887 (m-70) REVERT: R 335 GLU cc_start: 0.7674 (tt0) cc_final: 0.7415 (tt0) REVERT: R 373 GLU cc_start: 0.7249 (pt0) cc_final: 0.6941 (pm20) REVERT: X 53 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.7725 (tppt) REVERT: X 148 GLU cc_start: 0.7940 (tp30) cc_final: 0.7723 (mm-30) REVERT: X 208 PHE cc_start: 0.9191 (OUTLIER) cc_final: 0.8984 (m-80) REVERT: X 287 MET cc_start: 0.8087 (tmt) cc_final: 0.7815 (tmm) REVERT: d 4 PHE cc_start: 0.7778 (t80) cc_final: 0.7550 (t80) REVERT: d 19 ILE cc_start: 0.7135 (OUTLIER) cc_final: 0.6877 (pt) REVERT: d 53 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.7864 (tppt) REVERT: d 70 GLU cc_start: 0.6776 (tm-30) cc_final: 0.6200 (tm-30) REVERT: d 74 ASN cc_start: 0.8399 (m-40) cc_final: 0.7954 (m110) REVERT: d 287 MET cc_start: 0.8112 (tmt) cc_final: 0.7842 (tmt) REVERT: a 4 PHE cc_start: 0.7909 (t80) cc_final: 0.7493 (t80) REVERT: a 12 VAL cc_start: 0.8637 (p) cc_final: 0.8278 (p) REVERT: a 53 LYS cc_start: 0.8185 (OUTLIER) cc_final: 0.7753 (tppt) REVERT: a 70 GLU cc_start: 0.7012 (tm-30) cc_final: 0.5801 (tm-30) REVERT: a 74 ASN cc_start: 0.8092 (m-40) cc_final: 0.7561 (m110) REVERT: a 287 MET cc_start: 0.8282 (tmt) cc_final: 0.8071 (tmm) REVERT: j 11 ASN cc_start: 0.8663 (t0) cc_final: 0.8455 (t0) REVERT: j 53 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.7853 (tppt) REVERT: j 148 GLU cc_start: 0.8008 (tp30) cc_final: 0.7758 (mm-30) REVERT: j 287 MET cc_start: 0.8094 (tmt) cc_final: 0.7874 (tmm) REVERT: j 367 ASN cc_start: 0.8216 (t0) cc_final: 0.7992 (t0) REVERT: g 19 ILE cc_start: 0.7215 (OUTLIER) cc_final: 0.6957 (pt) REVERT: g 53 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.7891 (tppt) REVERT: g 70 GLU cc_start: 0.6802 (tm-30) cc_final: 0.6175 (tm-30) REVERT: g 74 ASN cc_start: 0.8382 (m-40) cc_final: 0.7898 (m110) REVERT: g 120 ARG cc_start: 0.8256 (mmt90) cc_final: 0.7900 (mmt90) REVERT: g 287 MET cc_start: 0.8049 (tmt) cc_final: 0.7785 (tmt) REVERT: m 4 PHE cc_start: 0.7877 (t80) cc_final: 0.7492 (t80) REVERT: m 12 VAL cc_start: 0.8855 (p) cc_final: 0.8434 (p) REVERT: m 53 LYS cc_start: 0.8194 (OUTLIER) cc_final: 0.7657 (tppt) REVERT: m 70 GLU cc_start: 0.6968 (tm-30) cc_final: 0.5741 (tm-30) REVERT: m 74 ASN cc_start: 0.8081 (m-40) cc_final: 0.7563 (m110) REVERT: U 23 VAL cc_start: 0.8400 (OUTLIER) cc_final: 0.8143 (m) REVERT: U 66 ARG cc_start: 0.8367 (OUTLIER) cc_final: 0.8159 (mmt-90) REVERT: U 134 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8691 (tp) REVERT: T 3 ILE cc_start: 0.6596 (OUTLIER) cc_final: 0.5700 (tp) REVERT: T 103 LEU cc_start: 0.9383 (OUTLIER) cc_final: 0.9117 (pp) REVERT: W 66 ARG cc_start: 0.8659 (OUTLIER) cc_final: 0.8314 (mmt-90) REVERT: W 70 LEU cc_start: 0.9000 (mt) cc_final: 0.8799 (mt) REVERT: W 134 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8722 (tp) REVERT: V 23 VAL cc_start: 0.8434 (OUTLIER) cc_final: 0.8170 (m) REVERT: V 66 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.8275 (mmt-90) REVERT: V 134 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8857 (tp) REVERT: Z 66 ARG cc_start: 0.8731 (OUTLIER) cc_final: 0.8297 (mmt180) REVERT: Z 103 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.9090 (pp) REVERT: Y 3 ILE cc_start: 0.7105 (OUTLIER) cc_final: 0.6180 (tp) REVERT: Y 66 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.8415 (mmt-90) REVERT: Y 82 ASN cc_start: 0.8444 (OUTLIER) cc_final: 0.7921 (p0) REVERT: Y 103 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.9077 (pp) REVERT: e 116 LYS cc_start: 0.8462 (mttm) cc_final: 0.8191 (mtmm) REVERT: e 143 GLU cc_start: 0.8012 (tt0) cc_final: 0.7704 (tt0) REVERT: b 3 ILE cc_start: 0.6908 (OUTLIER) cc_final: 0.5695 (mp) REVERT: k 3 ILE cc_start: 0.6981 (OUTLIER) cc_final: 0.5949 (tp) REVERT: k 66 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8384 (mmt-90) REVERT: k 82 ASN cc_start: 0.8370 (OUTLIER) cc_final: 0.7926 (p0) REVERT: k 103 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9064 (pp) REVERT: h 82 ASN cc_start: 0.8015 (OUTLIER) cc_final: 0.7785 (p0) REVERT: h 116 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8348 (mtmm) REVERT: h 143 GLU cc_start: 0.8037 (tt0) cc_final: 0.7668 (tt0) REVERT: n 3 ILE cc_start: 0.6944 (OUTLIER) cc_final: 0.5718 (mp) REVERT: c 54 GLU cc_start: 0.7230 (OUTLIER) cc_final: 0.6693 (mp0) REVERT: c 77 ASP cc_start: 0.7481 (t0) cc_final: 0.7252 (t70) REVERT: c 103 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.9061 (pp) REVERT: i 23 VAL cc_start: 0.8515 (OUTLIER) cc_final: 0.8167 (m) REVERT: f 23 VAL cc_start: 0.8567 (OUTLIER) cc_final: 0.8347 (m) REVERT: f 66 ARG cc_start: 0.8566 (OUTLIER) cc_final: 0.8209 (mmt-90) REVERT: f 103 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.8712 (pp) REVERT: f 157 ASP cc_start: 0.8364 (t0) cc_final: 0.8132 (t0) REVERT: o 3 ILE cc_start: 0.7191 (OUTLIER) cc_final: 0.6098 (tp) REVERT: o 54 GLU cc_start: 0.7251 (OUTLIER) cc_final: 0.6738 (mp0) REVERT: o 103 LEU cc_start: 0.9270 (OUTLIER) cc_final: 0.9061 (pp) REVERT: p 66 ARG cc_start: 0.8573 (OUTLIER) cc_final: 0.8193 (mmt-90) REVERT: p 103 LEU cc_start: 0.9325 (OUTLIER) cc_final: 0.8907 (pp) REVERT: q 43 MET cc_start: 0.8419 (ptt) cc_final: 0.8165 (ptt) REVERT: q 103 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.8882 (pp) REVERT: q 151 ARG cc_start: 0.8449 (ttp-170) cc_final: 0.8180 (ttp-170) REVERT: s 47 VAL cc_start: 0.8850 (p) cc_final: 0.8585 (t) REVERT: s 48 SER cc_start: 0.9101 (m) cc_final: 0.8713 (p) REVERT: s 54 GLU cc_start: 0.6951 (OUTLIER) cc_final: 0.6362 (mp0) REVERT: s 66 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.8289 (mmt180) REVERT: s 103 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.8983 (pp) REVERT: s 162 MET cc_start: 0.8750 (tmm) cc_final: 0.8441 (ttp) REVERT: r 33 VAL cc_start: 0.8600 (OUTLIER) cc_final: 0.8387 (m) REVERT: r 54 GLU cc_start: 0.7010 (OUTLIER) cc_final: 0.6389 (mp0) REVERT: r 103 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.8678 (pp) REVERT: r 134 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.8878 (tp) REVERT: r 143 GLU cc_start: 0.7708 (tt0) cc_final: 0.7474 (tt0) REVERT: u 43 MET cc_start: 0.8457 (ptt) cc_final: 0.8221 (ptt) REVERT: u 63 ASN cc_start: 0.8447 (p0) cc_final: 0.8071 (p0) REVERT: u 103 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8893 (pp) REVERT: u 151 ARG cc_start: 0.8482 (ttp-170) cc_final: 0.8174 (ttp-170) REVERT: t 47 VAL cc_start: 0.8906 (p) cc_final: 0.8611 (t) REVERT: t 48 SER cc_start: 0.9122 (m) cc_final: 0.8717 (p) REVERT: t 54 GLU cc_start: 0.6910 (OUTLIER) cc_final: 0.6312 (mp0) REVERT: t 66 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8302 (mmt180) REVERT: t 103 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8961 (pp) REVERT: v 26 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8522 (mt) REVERT: v 54 GLU cc_start: 0.6969 (OUTLIER) cc_final: 0.6376 (mp0) REVERT: v 63 ASN cc_start: 0.8773 (p0) cc_final: 0.8512 (p0) REVERT: v 66 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.8371 (mmt180) REVERT: v 103 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8661 (pp) REVERT: v 134 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.8868 (tp) REVERT: v 143 GLU cc_start: 0.7845 (tt0) cc_final: 0.7642 (tt0) outliers start: 861 outliers final: 510 residues processed: 3048 average time/residue: 0.9190 time to fit residues: 4841.9359 Evaluate side-chains 2550 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 606 poor density : 1944 time to evaluate : 8.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 133 HIS Chi-restraints excluded: chain A residue 143 MET Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 245 CYS Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 342 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 66 ARG Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 25 SER Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 89 GLU Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 277 LYS Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 SER Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 89 GLU Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 133 HIS Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 187 VAL Chi-restraints excluded: chain C residue 219 SER Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 25 SER Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 133 HIS Chi-restraints excluded: chain D residue 143 MET Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 187 VAL Chi-restraints excluded: chain D residue 219 SER Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 25 SER Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 96 SER Chi-restraints excluded: chain E residue 121 PHE Chi-restraints excluded: chain E residue 219 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 89 GLU Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 133 HIS Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 187 VAL Chi-restraints excluded: chain F residue 219 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 362 VAL Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 121 PHE Chi-restraints excluded: chain G residue 133 HIS Chi-restraints excluded: chain G residue 187 VAL Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 283 ARG Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 304 ARG Chi-restraints excluded: chain G residue 342 LEU Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 4 PHE Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 133 HIS Chi-restraints excluded: chain K residue 187 VAL Chi-restraints excluded: chain K residue 219 SER Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain K residue 348 LEU Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 133 HIS Chi-restraints excluded: chain I residue 219 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain I residue 332 ILE Chi-restraints excluded: chain I residue 362 VAL Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 374 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 121 PHE Chi-restraints excluded: chain O residue 133 HIS Chi-restraints excluded: chain O residue 187 VAL Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 283 ARG Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 342 LEU Chi-restraints excluded: chain O residue 348 LEU Chi-restraints excluded: chain O residue 362 VAL Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 133 HIS Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 187 VAL Chi-restraints excluded: chain M residue 219 SER Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 342 LEU Chi-restraints excluded: chain M residue 348 LEU Chi-restraints excluded: chain Q residue 4 PHE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 133 HIS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 245 CYS Chi-restraints excluded: chain Q residue 294 ILE Chi-restraints excluded: chain Q residue 302 VAL Chi-restraints excluded: chain Q residue 332 ILE Chi-restraints excluded: chain Q residue 362 VAL Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 50 THR Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 89 GLU Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 121 PHE Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 219 SER Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 362 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 96 SER Chi-restraints excluded: chain L residue 133 HIS Chi-restraints excluded: chain L residue 187 VAL Chi-restraints excluded: chain L residue 219 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 259 ILE Chi-restraints excluded: chain L residue 283 ARG Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 96 SER Chi-restraints excluded: chain J residue 133 HIS Chi-restraints excluded: chain J residue 137 GLN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 302 VAL Chi-restraints excluded: chain J residue 303 ASP Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 219 SER Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 133 HIS Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 259 ILE Chi-restraints excluded: chain N residue 283 ARG Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 133 HIS Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 187 VAL Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 122 ASN Chi-restraints excluded: chain X residue 133 HIS Chi-restraints excluded: chain X residue 208 PHE Chi-restraints excluded: chain X residue 219 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 230 THR Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 348 LEU Chi-restraints excluded: chain X residue 362 VAL Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 129 VAL Chi-restraints excluded: chain d residue 133 HIS Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 208 PHE Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 240 ASP Chi-restraints excluded: chain d residue 294 ILE Chi-restraints excluded: chain d residue 302 VAL Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 348 LEU Chi-restraints excluded: chain d residue 362 VAL Chi-restraints excluded: chain d residue 379 LEU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 96 SER Chi-restraints excluded: chain a residue 133 HIS Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 240 ASP Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 348 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 133 HIS Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 245 CYS Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 348 LEU Chi-restraints excluded: chain j residue 362 VAL Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 54 ASP Chi-restraints excluded: chain g residue 129 VAL Chi-restraints excluded: chain g residue 133 HIS Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 187 VAL Chi-restraints excluded: chain g residue 208 PHE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 240 ASP Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 302 VAL Chi-restraints excluded: chain g residue 327 ASN Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 362 VAL Chi-restraints excluded: chain g residue 379 LEU Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 133 HIS Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 240 ASP Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 348 LEU Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 134 LEU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 8 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 25 SER Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 66 ARG Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 164 ASN Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 8 THR Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 23 VAL Chi-restraints excluded: chain V residue 25 SER Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 25 SER Chi-restraints excluded: chain Z residue 33 VAL Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 66 ARG Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 106 LEU Chi-restraints excluded: chain Z residue 141 VAL Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 8 THR Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 100 VAL Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 164 ASN Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 8 THR Chi-restraints excluded: chain k residue 12 LEU Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 66 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain h residue 164 ASN Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 12 LEU Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 12 LEU Chi-restraints excluded: chain c residue 54 GLU Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 82 ASN Chi-restraints excluded: chain i residue 96 SER Chi-restraints excluded: chain i residue 106 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain i residue 147 VAL Chi-restraints excluded: chain i residue 164 ASN Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 8 THR Chi-restraints excluded: chain f residue 12 LEU Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 25 SER Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 66 ARG Chi-restraints excluded: chain f residue 71 ASN Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 100 VAL Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain f residue 159 LEU Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 12 LEU Chi-restraints excluded: chain o residue 54 GLU Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 141 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 6 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 12 LEU Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 54 GLU Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 106 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 164 ASN Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 12 LEU Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 66 ARG Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 100 VAL Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 8 THR Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 8 THR Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 66 ARG Chi-restraints excluded: chain s residue 100 VAL Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 106 LEU Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 164 ASN Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 12 LEU Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 66 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 106 LEU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 8 THR Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 147 VAL Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 66 ARG Chi-restraints excluded: chain t residue 100 VAL Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 106 LEU Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 164 ASN Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 8 THR Chi-restraints excluded: chain v residue 12 LEU Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 26 LEU Chi-restraints excluded: chain v residue 54 GLU Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 82 ASN Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 134 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 654 optimal weight: 2.9990 chunk 365 optimal weight: 3.9990 chunk 979 optimal weight: 7.9990 chunk 801 optimal weight: 1.9990 chunk 324 optimal weight: 2.9990 chunk 1179 optimal weight: 7.9990 chunk 1273 optimal weight: 3.9990 chunk 1050 optimal weight: 4.9990 chunk 1169 optimal weight: 4.9990 chunk 401 optimal weight: 9.9990 chunk 945 optimal weight: 7.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 11 ASN C 11 ASN C 186 GLN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 11 ASN ** E 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 11 ASN F 186 GLN G 298 HIS I 186 GLN ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 298 HIS ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 186 GLN H 137 GLN H 172 ASN ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 74 ASN ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 GLN P 172 ASN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 94 GLN R 74 ASN R 137 GLN R 186 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 11 ASN d 11 ASN ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 11 ASN a 350 GLN g 11 ASN ** g 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 158 GLN U 164 ASN ** T 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 158 GLN V 164 ASN ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 GLN ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 9 ASN ** e 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 158 GLN h 9 ASN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 78 GLN i 158 GLN ** f 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 ASN s 37 GLN r 63 ASN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.4215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 101568 Z= 0.309 Angle : 0.720 9.400 138120 Z= 0.373 Chirality : 0.047 0.244 15648 Planarity : 0.004 0.049 18216 Dihedral : 8.732 89.707 14728 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 13.87 Ramachandran Plot: Outliers : 1.84 % Allowed : 12.73 % Favored : 85.44 % Rotamer: Outliers : 8.70 % Allowed : 20.21 % Favored : 71.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.90 (0.07), residues: 13128 helix: 0.72 (0.09), residues: 3408 sheet: -3.12 (0.09), residues: 2688 loop : -2.89 (0.07), residues: 7032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP g 188 HIS 0.003 0.001 HIS R 5 PHE 0.018 0.002 PHE l 123 TYR 0.022 0.002 TYR C 203 ARG 0.008 0.001 ARG p 163 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2968 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 889 poor density : 2079 time to evaluate : 8.397 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 53 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7859 (mttt) REVERT: A 74 ASN cc_start: 0.8394 (m-40) cc_final: 0.7945 (m110) REVERT: A 157 ASP cc_start: 0.6800 (OUTLIER) cc_final: 0.6594 (p0) REVERT: A 287 MET cc_start: 0.7886 (tmt) cc_final: 0.7448 (tmt) REVERT: A 335 GLU cc_start: 0.7922 (tt0) cc_final: 0.7658 (tt0) REVERT: S 53 LEU cc_start: 0.8769 (mp) cc_final: 0.8500 (mt) REVERT: S 66 ARG cc_start: 0.8290 (OUTLIER) cc_final: 0.7857 (mmt180) REVERT: S 134 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8780 (tp) REVERT: B 53 LYS cc_start: 0.8357 (OUTLIER) cc_final: 0.8038 (mttt) REVERT: B 73 TYR cc_start: 0.8213 (m-10) cc_final: 0.7933 (m-80) REVERT: B 133 HIS cc_start: 0.8385 (OUTLIER) cc_final: 0.8056 (m-70) REVERT: B 322 MET cc_start: 0.8257 (tpp) cc_final: 0.8011 (tpp) REVERT: B 335 GLU cc_start: 0.7680 (tt0) cc_final: 0.7084 (tt0) REVERT: B 384 ASP cc_start: 0.6906 (t0) cc_final: 0.6532 (t70) REVERT: C 53 LYS cc_start: 0.8285 (OUTLIER) cc_final: 0.7908 (mttt) REVERT: C 74 ASN cc_start: 0.8381 (m110) cc_final: 0.7562 (m110) REVERT: C 384 ASP cc_start: 0.6725 (t0) cc_final: 0.6431 (t0) REVERT: D 53 LYS cc_start: 0.8325 (OUTLIER) cc_final: 0.7849 (mttt) REVERT: D 74 ASN cc_start: 0.8378 (m-40) cc_final: 0.8066 (m110) REVERT: D 157 ASP cc_start: 0.6923 (OUTLIER) cc_final: 0.6700 (p0) REVERT: D 287 MET cc_start: 0.7917 (tmt) cc_final: 0.7479 (tmt) REVERT: E 53 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.8058 (mttt) REVERT: E 70 GLU cc_start: 0.7577 (tm-30) cc_final: 0.7286 (tm-30) REVERT: E 73 TYR cc_start: 0.8176 (m-10) cc_final: 0.7923 (m-80) REVERT: E 133 HIS cc_start: 0.8357 (OUTLIER) cc_final: 0.8034 (m-70) REVERT: F 19 ILE cc_start: 0.7465 (OUTLIER) cc_final: 0.7192 (mm) REVERT: F 53 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.7922 (mttt) REVERT: F 74 ASN cc_start: 0.8299 (m110) cc_final: 0.7844 (m-40) REVERT: F 227 LYS cc_start: 0.7514 (mmtt) cc_final: 0.7264 (ttmm) REVERT: F 335 GLU cc_start: 0.7742 (tt0) cc_final: 0.7456 (tt0) REVERT: F 384 ASP cc_start: 0.6753 (t0) cc_final: 0.6530 (t0) REVERT: G 53 LYS cc_start: 0.8330 (OUTLIER) cc_final: 0.7754 (tppt) REVERT: G 70 GLU cc_start: 0.6869 (tm-30) cc_final: 0.6150 (tm-30) REVERT: G 74 ASN cc_start: 0.8234 (m-40) cc_final: 0.7555 (m110) REVERT: G 287 MET cc_start: 0.8348 (tmm) cc_final: 0.7992 (tmm) REVERT: G 321 PHE cc_start: 0.8347 (m-80) cc_final: 0.8019 (m-80) REVERT: G 335 GLU cc_start: 0.7966 (tt0) cc_final: 0.7539 (tt0) REVERT: K 53 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7798 (tppt) REVERT: K 169 TYR cc_start: 0.8061 (t80) cc_final: 0.7659 (t80) REVERT: K 287 MET cc_start: 0.8358 (tmt) cc_final: 0.7942 (tmm) REVERT: I 53 LYS cc_start: 0.8581 (OUTLIER) cc_final: 0.8277 (mttt) REVERT: I 74 ASN cc_start: 0.8408 (m-40) cc_final: 0.8025 (m110) REVERT: I 373 GLU cc_start: 0.8268 (tp30) cc_final: 0.7808 (tp30) REVERT: O 4 PHE cc_start: 0.7398 (t80) cc_final: 0.7101 (m-80) REVERT: O 53 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.7883 (tppt) REVERT: O 70 GLU cc_start: 0.6712 (tm-30) cc_final: 0.5961 (tm-30) REVERT: O 74 ASN cc_start: 0.8257 (m-40) cc_final: 0.7575 (m110) REVERT: O 287 MET cc_start: 0.8294 (tmm) cc_final: 0.8030 (tmm) REVERT: O 321 PHE cc_start: 0.8364 (m-80) cc_final: 0.8061 (m-80) REVERT: O 335 GLU cc_start: 0.7946 (tt0) cc_final: 0.7531 (tt0) REVERT: O 367 ASN cc_start: 0.8255 (t0) cc_final: 0.8018 (t0) REVERT: M 53 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.7827 (tppt) REVERT: M 287 MET cc_start: 0.8391 (tmt) cc_final: 0.7975 (tmm) REVERT: M 322 MET cc_start: 0.8018 (tpp) cc_final: 0.7464 (tpp) REVERT: Q 53 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8274 (mttt) REVERT: Q 74 ASN cc_start: 0.8405 (m-40) cc_final: 0.8065 (m110) REVERT: Q 94 GLN cc_start: 0.8809 (tp-100) cc_final: 0.8592 (tp40) REVERT: Q 287 MET cc_start: 0.8294 (tmt) cc_final: 0.7970 (tmt) REVERT: H 4 PHE cc_start: 0.7477 (t80) cc_final: 0.7130 (t80) REVERT: H 17 ARG cc_start: 0.6491 (ptp-170) cc_final: 0.6030 (mpp80) REVERT: H 53 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.8132 (mtpt) REVERT: H 70 GLU cc_start: 0.7575 (tm-30) cc_final: 0.7161 (tm-30) REVERT: H 74 ASN cc_start: 0.8272 (m-40) cc_final: 0.7875 (m110) REVERT: H 94 GLN cc_start: 0.8590 (tp-100) cc_final: 0.8334 (tp40) REVERT: H 214 GLU cc_start: 0.8136 (tt0) cc_final: 0.7883 (tm-30) REVERT: H 215 TYR cc_start: 0.8055 (OUTLIER) cc_final: 0.7314 (m-10) REVERT: H 322 MET cc_start: 0.8365 (tpp) cc_final: 0.8065 (tpp) REVERT: L 17 ARG cc_start: 0.6005 (ptp-170) cc_final: 0.5722 (mtt180) REVERT: L 77 GLN cc_start: 0.8333 (tt0) cc_final: 0.7799 (tm-30) REVERT: J 19 ILE cc_start: 0.7583 (OUTLIER) cc_final: 0.7179 (mm) REVERT: J 32 VAL cc_start: 0.9042 (OUTLIER) cc_final: 0.8769 (t) REVERT: J 77 GLN cc_start: 0.8160 (tm-30) cc_final: 0.7690 (tm-30) REVERT: J 373 GLU cc_start: 0.7394 (pt0) cc_final: 0.7039 (pm20) REVERT: P 4 PHE cc_start: 0.7492 (t80) cc_final: 0.7081 (t80) REVERT: P 17 ARG cc_start: 0.6475 (ptp-170) cc_final: 0.6042 (mpp80) REVERT: P 53 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.8120 (mtpt) REVERT: P 70 GLU cc_start: 0.7526 (tm-30) cc_final: 0.7076 (tm-30) REVERT: P 74 ASN cc_start: 0.8249 (m-40) cc_final: 0.7860 (m110) REVERT: P 77 GLN cc_start: 0.8413 (tt0) cc_final: 0.8074 (tm-30) REVERT: P 94 GLN cc_start: 0.8587 (tp-100) cc_final: 0.8281 (tp40) REVERT: P 322 MET cc_start: 0.8301 (tpp) cc_final: 0.7943 (tpp) REVERT: P 335 GLU cc_start: 0.7589 (tt0) cc_final: 0.7294 (tt0) REVERT: N 17 ARG cc_start: 0.6038 (ptp-170) cc_final: 0.5747 (mtt180) REVERT: N 77 GLN cc_start: 0.8372 (tt0) cc_final: 0.7789 (tm-30) REVERT: N 169 TYR cc_start: 0.8066 (t80) cc_final: 0.7745 (t80) REVERT: R 19 ILE cc_start: 0.7590 (OUTLIER) cc_final: 0.7200 (mm) REVERT: R 77 GLN cc_start: 0.8122 (tm-30) cc_final: 0.7660 (tm-30) REVERT: R 137 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.7884 (tp40) REVERT: R 373 GLU cc_start: 0.7297 (pt0) cc_final: 0.6965 (pm20) REVERT: X 53 LYS cc_start: 0.8352 (OUTLIER) cc_final: 0.7810 (tppt) REVERT: d 4 PHE cc_start: 0.7677 (t80) cc_final: 0.7326 (t80) REVERT: d 19 ILE cc_start: 0.7199 (OUTLIER) cc_final: 0.6887 (mm) REVERT: d 53 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.7981 (tppt) REVERT: d 70 GLU cc_start: 0.6975 (tm-30) cc_final: 0.6666 (tm-30) REVERT: d 288 ASP cc_start: 0.7984 (m-30) cc_final: 0.7734 (m-30) REVERT: a 53 LYS cc_start: 0.8209 (OUTLIER) cc_final: 0.7715 (tppt) REVERT: a 70 GLU cc_start: 0.7148 (tm-30) cc_final: 0.6127 (tm-30) REVERT: a 74 ASN cc_start: 0.8089 (m-40) cc_final: 0.7561 (m110) REVERT: a 169 TYR cc_start: 0.8151 (t80) cc_final: 0.7813 (t80) REVERT: a 283 ARG cc_start: 0.7954 (OUTLIER) cc_final: 0.7568 (mmm-85) REVERT: a 287 MET cc_start: 0.8250 (tmt) cc_final: 0.7962 (tmm) REVERT: j 32 VAL cc_start: 0.9033 (OUTLIER) cc_final: 0.8804 (t) REVERT: j 53 LYS cc_start: 0.8416 (OUTLIER) cc_final: 0.7888 (tppt) REVERT: j 215 TYR cc_start: 0.7870 (m-10) cc_final: 0.7665 (m-10) REVERT: j 287 MET cc_start: 0.8068 (tmt) cc_final: 0.7858 (tmm) REVERT: j 367 ASN cc_start: 0.8196 (t0) cc_final: 0.7983 (t0) REVERT: g 19 ILE cc_start: 0.7241 (OUTLIER) cc_final: 0.6891 (mm) REVERT: g 53 LYS cc_start: 0.8536 (OUTLIER) cc_final: 0.7992 (tppt) REVERT: g 70 GLU cc_start: 0.6942 (tm-30) cc_final: 0.6625 (tm-30) REVERT: g 120 ARG cc_start: 0.8167 (mmt90) cc_final: 0.7093 (mpt180) REVERT: g 283 ARG cc_start: 0.7893 (OUTLIER) cc_final: 0.7532 (mmm-85) REVERT: g 288 ASP cc_start: 0.7991 (m-30) cc_final: 0.7732 (m-30) REVERT: m 4 PHE cc_start: 0.8078 (t80) cc_final: 0.7665 (t80) REVERT: m 53 LYS cc_start: 0.8157 (OUTLIER) cc_final: 0.7585 (tppt) REVERT: m 70 GLU cc_start: 0.7038 (tm-30) cc_final: 0.5971 (tm-30) REVERT: m 74 ASN cc_start: 0.8068 (m-40) cc_final: 0.7572 (m110) REVERT: m 169 TYR cc_start: 0.8085 (t80) cc_final: 0.7725 (t80) REVERT: U 23 VAL cc_start: 0.8443 (OUTLIER) cc_final: 0.8180 (m) REVERT: U 67 ARG cc_start: 0.8073 (OUTLIER) cc_final: 0.7499 (mmm-85) REVERT: T 3 ILE cc_start: 0.6908 (OUTLIER) cc_final: 0.6040 (tp) REVERT: T 67 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.7354 (mmm-85) REVERT: T 103 LEU cc_start: 0.9300 (OUTLIER) cc_final: 0.9008 (pp) REVERT: T 134 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8744 (tp) REVERT: W 53 LEU cc_start: 0.8766 (mp) cc_final: 0.8473 (mt) REVERT: W 66 ARG cc_start: 0.8219 (OUTLIER) cc_final: 0.7783 (mmt180) REVERT: V 23 VAL cc_start: 0.8479 (OUTLIER) cc_final: 0.8220 (m) REVERT: V 66 ARG cc_start: 0.8544 (OUTLIER) cc_final: 0.8213 (mmt-90) REVERT: Z 67 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7767 (mmm-85) REVERT: Z 103 LEU cc_start: 0.9277 (OUTLIER) cc_final: 0.8980 (pp) REVERT: Z 134 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8722 (tp) REVERT: Y 3 ILE cc_start: 0.7217 (OUTLIER) cc_final: 0.6437 (tp) REVERT: Y 66 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.8162 (mmt-90) REVERT: Y 82 ASN cc_start: 0.8525 (OUTLIER) cc_final: 0.7958 (p0) REVERT: Y 103 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8758 (pp) REVERT: Y 134 LEU cc_start: 0.9274 (OUTLIER) cc_final: 0.8924 (tp) REVERT: e 143 GLU cc_start: 0.7912 (tt0) cc_final: 0.7592 (tt0) REVERT: b 3 ILE cc_start: 0.7018 (OUTLIER) cc_final: 0.6283 (tp) REVERT: b 82 ASN cc_start: 0.7980 (OUTLIER) cc_final: 0.7720 (p0) REVERT: b 114 ASP cc_start: 0.7373 (m-30) cc_final: 0.7142 (m-30) REVERT: b 134 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8894 (tp) REVERT: k 3 ILE cc_start: 0.7124 (OUTLIER) cc_final: 0.6329 (tp) REVERT: k 12 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.9059 (tp) REVERT: k 66 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.8148 (mmt-90) REVERT: k 82 ASN cc_start: 0.8518 (OUTLIER) cc_final: 0.8110 (p0) REVERT: k 103 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.8809 (pp) REVERT: k 143 GLU cc_start: 0.8065 (tt0) cc_final: 0.7742 (tt0) REVERT: h 82 ASN cc_start: 0.7989 (OUTLIER) cc_final: 0.7730 (p0) REVERT: h 103 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.8987 (pp) REVERT: h 114 ASP cc_start: 0.7785 (m-30) cc_final: 0.7408 (m-30) REVERT: h 116 LYS cc_start: 0.8474 (OUTLIER) cc_final: 0.8107 (mtmm) REVERT: h 143 GLU cc_start: 0.7870 (tt0) cc_final: 0.7590 (tt0) REVERT: n 3 ILE cc_start: 0.7068 (OUTLIER) cc_final: 0.6338 (tp) REVERT: n 82 ASN cc_start: 0.8042 (OUTLIER) cc_final: 0.7786 (p0) REVERT: n 103 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9143 (pp) REVERT: n 134 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8880 (tp) REVERT: c 54 GLU cc_start: 0.7221 (OUTLIER) cc_final: 0.6639 (mp0) REVERT: c 77 ASP cc_start: 0.7551 (t0) cc_final: 0.7329 (t70) REVERT: c 78 GLN cc_start: 0.8030 (mp10) cc_final: 0.7746 (mp10) REVERT: c 139 ARG cc_start: 0.7614 (mtp180) cc_final: 0.7062 (mtp180) REVERT: i 9 ASN cc_start: 0.8328 (m110) cc_final: 0.8075 (m-40) REVERT: i 106 LEU cc_start: 0.8873 (OUTLIER) cc_final: 0.8588 (tp) REVERT: i 134 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8755 (tp) REVERT: f 23 VAL cc_start: 0.8651 (OUTLIER) cc_final: 0.8407 (m) REVERT: f 36 GLU cc_start: 0.7693 (tt0) cc_final: 0.7405 (tt0) REVERT: f 67 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7612 (mmm-85) REVERT: f 103 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.8960 (pp) REVERT: f 157 ASP cc_start: 0.8327 (t0) cc_final: 0.8013 (t0) REVERT: o 54 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.6624 (mp0) REVERT: o 78 GLN cc_start: 0.8105 (mp10) cc_final: 0.7832 (mp10) REVERT: l 106 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8576 (tp) REVERT: p 67 ARG cc_start: 0.8223 (OUTLIER) cc_final: 0.7474 (mmm-85) REVERT: p 103 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.8959 (pp) REVERT: q 67 ARG cc_start: 0.8424 (OUTLIER) cc_final: 0.7870 (mmm-85) REVERT: q 71 ASN cc_start: 0.8729 (m-40) cc_final: 0.8515 (p0) REVERT: q 103 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.8990 (pp) REVERT: s 48 SER cc_start: 0.9063 (m) cc_final: 0.8798 (p) REVERT: s 54 GLU cc_start: 0.6951 (OUTLIER) cc_final: 0.6237 (mp0) REVERT: s 66 ARG cc_start: 0.8208 (OUTLIER) cc_final: 0.7969 (mmt180) REVERT: s 103 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8907 (pp) REVERT: r 103 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.8748 (pp) REVERT: r 143 GLU cc_start: 0.7856 (tt0) cc_final: 0.7643 (tt0) REVERT: u 103 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8985 (pp) REVERT: u 134 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8948 (tp) REVERT: t 48 SER cc_start: 0.9086 (m) cc_final: 0.8819 (p) REVERT: t 54 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6224 (mp0) REVERT: t 66 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7928 (mmt180) REVERT: t 103 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8894 (pp) REVERT: v 26 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8526 (mt) REVERT: v 66 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7741 (mmt180) REVERT: v 103 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.8761 (pp) outliers start: 889 outliers final: 591 residues processed: 2733 average time/residue: 0.8887 time to fit residues: 4195.9792 Evaluate side-chains 2559 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 684 poor density : 1875 time to evaluate : 8.356 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 121 PHE Chi-restraints excluded: chain A residue 155 ILE Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 66 ARG Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 25 SER Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 121 PHE Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 269 ASN Chi-restraints excluded: chain B residue 294 ILE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 12 VAL Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 SER Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 219 SER Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 ASN Chi-restraints excluded: chain C residue 294 ILE Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 25 SER Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 155 ILE Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 187 VAL Chi-restraints excluded: chain D residue 219 SER Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 25 SER Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 121 PHE Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain E residue 219 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 294 ILE Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 187 VAL Chi-restraints excluded: chain F residue 219 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 240 ASP Chi-restraints excluded: chain F residue 269 ASN Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain G residue 12 VAL Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 240 ASP Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 294 ILE Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 304 ARG Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 4 PHE Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 219 SER Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 283 ARG Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain K residue 348 LEU Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 219 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 240 ASP Chi-restraints excluded: chain I residue 283 ARG Chi-restraints excluded: chain I residue 294 ILE Chi-restraints excluded: chain I residue 307 THR Chi-restraints excluded: chain I residue 362 VAL Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 374 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 187 VAL Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 240 ASP Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 348 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 219 SER Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 233 SER Chi-restraints excluded: chain M residue 283 ARG Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 342 LEU Chi-restraints excluded: chain M residue 348 LEU Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 4 PHE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 240 ASP Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 294 ILE Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 362 VAL Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 89 GLU Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 215 TYR Chi-restraints excluded: chain H residue 219 SER Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 96 SER Chi-restraints excluded: chain L residue 187 VAL Chi-restraints excluded: chain L residue 219 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 96 SER Chi-restraints excluded: chain J residue 186 GLN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 259 ILE Chi-restraints excluded: chain J residue 283 ARG Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 302 VAL Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 219 SER Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 240 ASP Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 49 LEU Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 186 GLN Chi-restraints excluded: chain R residue 187 VAL Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 283 ARG Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 50 THR Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 122 ASN Chi-restraints excluded: chain X residue 219 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 240 ASP Chi-restraints excluded: chain X residue 269 ASN Chi-restraints excluded: chain X residue 294 ILE Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 348 LEU Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 12 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 54 ASP Chi-restraints excluded: chain d residue 96 SER Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 240 ASP Chi-restraints excluded: chain d residue 303 ASP Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 348 LEU Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 96 SER Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 283 ARG Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 348 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 348 LEU Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 12 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 54 ASP Chi-restraints excluded: chain g residue 96 SER Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 240 ASP Chi-restraints excluded: chain g residue 283 ARG Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 348 LEU Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 303 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 348 LEU Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 135 GLU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 8 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 62 THR Chi-restraints excluded: chain T residue 67 ARG Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 165 ASP Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 62 THR Chi-restraints excluded: chain W residue 66 ARG Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain W residue 164 ASN Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 8 THR Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 23 VAL Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain V residue 165 ASP Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 100 VAL Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 106 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 162 MET Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 8 THR Chi-restraints excluded: chain e residue 9 ASN Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 47 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 100 VAL Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 162 MET Chi-restraints excluded: chain e residue 164 ASN Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 82 ASN Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 162 MET Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 12 LEU Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 66 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 134 LEU Chi-restraints excluded: chain k residue 162 MET Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 9 ASN Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain h residue 162 MET Chi-restraints excluded: chain h residue 164 ASN Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 12 LEU Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 82 ASN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 103 LEU Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 162 MET Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 5 GLN Chi-restraints excluded: chain c residue 12 LEU Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 54 GLU Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 164 ASN Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 82 ASN Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 106 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain i residue 116 LYS Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 162 MET Chi-restraints excluded: chain i residue 164 ASN Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 8 THR Chi-restraints excluded: chain f residue 12 LEU Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 62 THR Chi-restraints excluded: chain f residue 66 ARG Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 100 VAL Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 12 LEU Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 54 GLU Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 164 ASN Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 12 LEU Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 54 GLU Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 106 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain l residue 116 LYS Chi-restraints excluded: chain l residue 134 LEU Chi-restraints excluded: chain l residue 162 MET Chi-restraints excluded: chain l residue 164 ASN Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 12 LEU Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 62 THR Chi-restraints excluded: chain p residue 66 ARG Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 100 VAL Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 119 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 159 LEU Chi-restraints excluded: chain p residue 162 MET Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 62 THR Chi-restraints excluded: chain q residue 67 ARG Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 82 ASN Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 162 MET Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 8 THR Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 66 ARG Chi-restraints excluded: chain s residue 100 VAL Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 106 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 134 LEU Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 12 LEU Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 106 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 162 MET Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 62 THR Chi-restraints excluded: chain u residue 75 LEU Chi-restraints excluded: chain u residue 82 ASN Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain u residue 162 MET Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 66 ARG Chi-restraints excluded: chain t residue 100 VAL Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 106 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 12 LEU Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 26 LEU Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 162 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1164 optimal weight: 5.9990 chunk 886 optimal weight: 10.0000 chunk 611 optimal weight: 10.0000 chunk 130 optimal weight: 10.0000 chunk 562 optimal weight: 3.9990 chunk 791 optimal weight: 4.9990 chunk 1183 optimal weight: 4.9990 chunk 1252 optimal weight: 0.8980 chunk 618 optimal weight: 6.9990 chunk 1121 optimal weight: 0.9990 chunk 337 optimal weight: 0.0980 overall best weight: 2.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 158 GLN B 11 ASN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 GLN ** E 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 298 HIS ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 328 GLN ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 GLN J 137 GLN J 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 328 GLN P 137 GLN ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 137 GLN R 186 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 328 GLN d 74 ASN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 328 GLN j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 74 ASN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 328 GLN U 5 GLN U 164 ASN ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 158 GLN V 164 ASN ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 9 ASN ** e 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 5 GLN ** b 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 9 ASN ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 5 GLN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 164 ASN ** o 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8150 moved from start: 0.4540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 101568 Z= 0.239 Angle : 0.670 9.016 138120 Z= 0.346 Chirality : 0.045 0.204 15648 Planarity : 0.004 0.049 18216 Dihedral : 8.498 88.841 14686 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 13.97 Ramachandran Plot: Outliers : 1.74 % Allowed : 11.67 % Favored : 86.59 % Rotamer: Outliers : 8.74 % Allowed : 20.60 % Favored : 70.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.07), residues: 13128 helix: 1.04 (0.09), residues: 3408 sheet: -2.98 (0.09), residues: 2640 loop : -2.59 (0.07), residues: 7080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP d 188 HIS 0.003 0.001 HIS g 5 PHE 0.021 0.002 PHE O 33 TYR 0.020 0.002 TYR N 73 ARG 0.008 0.001 ARG p 163 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2930 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 894 poor density : 2036 time to evaluate : 8.650 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: A 53 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.7894 (mttt) REVERT: A 74 ASN cc_start: 0.8377 (m-40) cc_final: 0.7971 (m110) REVERT: A 287 MET cc_start: 0.7874 (tmt) cc_final: 0.7481 (tmt) REVERT: A 335 GLU cc_start: 0.7772 (tt0) cc_final: 0.7479 (tt0) REVERT: S 3 ILE cc_start: 0.7196 (OUTLIER) cc_final: 0.6420 (tp) REVERT: S 66 ARG cc_start: 0.8175 (OUTLIER) cc_final: 0.7704 (mmt180) REVERT: S 116 LYS cc_start: 0.8555 (mtpp) cc_final: 0.8273 (mmtt) REVERT: S 134 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8756 (tp) REVERT: B 53 LYS cc_start: 0.8370 (OUTLIER) cc_final: 0.8029 (mttt) REVERT: B 133 HIS cc_start: 0.8375 (OUTLIER) cc_final: 0.8035 (m-70) REVERT: B 335 GLU cc_start: 0.7664 (tt0) cc_final: 0.7084 (tt0) REVERT: B 384 ASP cc_start: 0.6996 (t0) cc_final: 0.6643 (t70) REVERT: C 19 ILE cc_start: 0.7438 (OUTLIER) cc_final: 0.7188 (pt) REVERT: C 53 LYS cc_start: 0.8323 (OUTLIER) cc_final: 0.7920 (mttt) REVERT: C 74 ASN cc_start: 0.8299 (m110) cc_final: 0.8049 (m-40) REVERT: C 384 ASP cc_start: 0.6773 (t0) cc_final: 0.6424 (t0) REVERT: D 53 LYS cc_start: 0.8316 (OUTLIER) cc_final: 0.7897 (mttt) REVERT: D 74 ASN cc_start: 0.8327 (m-40) cc_final: 0.7991 (m110) REVERT: D 287 MET cc_start: 0.7860 (tmt) cc_final: 0.7470 (tmt) REVERT: E 53 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.8072 (mttt) REVERT: E 70 GLU cc_start: 0.7451 (tm-30) cc_final: 0.7187 (tm-30) REVERT: E 73 TYR cc_start: 0.8183 (m-10) cc_final: 0.7973 (m-80) REVERT: E 133 HIS cc_start: 0.8385 (OUTLIER) cc_final: 0.8058 (m-70) REVERT: E 283 ARG cc_start: 0.7664 (OUTLIER) cc_final: 0.7463 (mmm-85) REVERT: F 53 LYS cc_start: 0.8330 (OUTLIER) cc_final: 0.7906 (mttt) REVERT: F 74 ASN cc_start: 0.8261 (m110) cc_final: 0.7791 (m-40) REVERT: F 227 LYS cc_start: 0.7346 (mmtt) cc_final: 0.7144 (ttmm) REVERT: F 335 GLU cc_start: 0.7725 (tt0) cc_final: 0.7463 (tt0) REVERT: F 384 ASP cc_start: 0.6788 (t0) cc_final: 0.6462 (t0) REVERT: G 53 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8077 (ttmt) REVERT: G 70 GLU cc_start: 0.6936 (tm-30) cc_final: 0.6092 (tm-30) REVERT: G 74 ASN cc_start: 0.8291 (m-40) cc_final: 0.7626 (m110) REVERT: G 287 MET cc_start: 0.8321 (tmm) cc_final: 0.7977 (tmm) REVERT: G 321 PHE cc_start: 0.8336 (m-80) cc_final: 0.8077 (m-80) REVERT: G 335 GLU cc_start: 0.7943 (tt0) cc_final: 0.7646 (tt0) REVERT: K 17 ARG cc_start: 0.6648 (ttm110) cc_final: 0.6427 (ttp-170) REVERT: K 53 LYS cc_start: 0.8304 (OUTLIER) cc_final: 0.7737 (tppt) REVERT: K 169 TYR cc_start: 0.7865 (t80) cc_final: 0.7439 (t80) REVERT: I 53 LYS cc_start: 0.8574 (OUTLIER) cc_final: 0.8273 (mttt) REVERT: I 74 ASN cc_start: 0.8322 (m-40) cc_final: 0.7942 (m110) REVERT: I 378 TRP cc_start: 0.7762 (m-90) cc_final: 0.7470 (m-90) REVERT: O 53 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.8100 (ttmt) REVERT: O 70 GLU cc_start: 0.6852 (tm-30) cc_final: 0.6020 (tm-30) REVERT: O 74 ASN cc_start: 0.8295 (m-40) cc_final: 0.7611 (m110) REVERT: O 287 MET cc_start: 0.8185 (tmm) cc_final: 0.7963 (tmm) REVERT: O 321 PHE cc_start: 0.8352 (m-80) cc_final: 0.8095 (m-80) REVERT: O 335 GLU cc_start: 0.7898 (tt0) cc_final: 0.7599 (tt0) REVERT: O 367 ASN cc_start: 0.8249 (t0) cc_final: 0.8023 (t0) REVERT: M 53 LYS cc_start: 0.8367 (OUTLIER) cc_final: 0.7855 (tppt) REVERT: Q 53 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.8304 (mttt) REVERT: Q 74 ASN cc_start: 0.8352 (m-40) cc_final: 0.8025 (m110) REVERT: Q 287 MET cc_start: 0.8259 (tmt) cc_final: 0.7948 (tmt) REVERT: H 4 PHE cc_start: 0.7388 (t80) cc_final: 0.7024 (t80) REVERT: H 17 ARG cc_start: 0.6277 (ptp-170) cc_final: 0.5794 (mpp80) REVERT: H 53 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.8077 (mtpt) REVERT: H 70 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7119 (tm-30) REVERT: H 74 ASN cc_start: 0.8325 (m-40) cc_final: 0.7899 (m110) REVERT: H 94 GLN cc_start: 0.8531 (tp-100) cc_final: 0.8239 (tp40) REVERT: H 203 TYR cc_start: 0.8910 (m-80) cc_final: 0.8494 (m-80) REVERT: H 214 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7603 (tm-30) REVERT: H 215 TYR cc_start: 0.8067 (OUTLIER) cc_final: 0.7007 (m-10) REVERT: H 291 MET cc_start: 0.7554 (mmm) cc_final: 0.7300 (mmp) REVERT: H 322 MET cc_start: 0.8363 (tpp) cc_final: 0.8015 (tpp) REVERT: L 77 GLN cc_start: 0.8296 (tt0) cc_final: 0.7825 (tm-30) REVERT: L 89 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.7128 (pm20) REVERT: L 304 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7401 (ptm160) REVERT: J 19 ILE cc_start: 0.7433 (OUTLIER) cc_final: 0.7139 (mm) REVERT: J 77 GLN cc_start: 0.8187 (tm-30) cc_final: 0.7691 (tm-30) REVERT: J 214 GLU cc_start: 0.8180 (tm-30) cc_final: 0.7960 (tm-30) REVERT: P 4 PHE cc_start: 0.7387 (t80) cc_final: 0.7004 (t80) REVERT: P 17 ARG cc_start: 0.6241 (ptp-170) cc_final: 0.5842 (mpp80) REVERT: P 53 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8124 (mtpt) REVERT: P 70 GLU cc_start: 0.7497 (tm-30) cc_final: 0.6982 (tm-30) REVERT: P 74 ASN cc_start: 0.8305 (m-40) cc_final: 0.7836 (m110) REVERT: P 77 GLN cc_start: 0.8358 (tt0) cc_final: 0.8047 (tm-30) REVERT: P 94 GLN cc_start: 0.8555 (tp-100) cc_final: 0.8253 (tp40) REVERT: P 215 TYR cc_start: 0.8152 (OUTLIER) cc_final: 0.7320 (m-10) REVERT: P 322 MET cc_start: 0.8327 (tpp) cc_final: 0.7975 (tpp) REVERT: P 335 GLU cc_start: 0.7585 (tt0) cc_final: 0.7059 (tt0) REVERT: N 77 GLN cc_start: 0.8327 (tt0) cc_final: 0.7849 (tm-30) REVERT: N 169 TYR cc_start: 0.7767 (t80) cc_final: 0.7545 (t80) REVERT: N 214 GLU cc_start: 0.8195 (tm-30) cc_final: 0.7979 (tm-30) REVERT: R 19 ILE cc_start: 0.7580 (OUTLIER) cc_final: 0.7224 (mm) REVERT: R 77 GLN cc_start: 0.8165 (tm-30) cc_final: 0.7688 (tm-30) REVERT: R 214 GLU cc_start: 0.8178 (tm-30) cc_final: 0.7920 (tm-30) REVERT: R 291 MET cc_start: 0.7810 (mmm) cc_final: 0.7570 (mmp) REVERT: X 53 LYS cc_start: 0.8381 (OUTLIER) cc_final: 0.7798 (tppt) REVERT: X 215 TYR cc_start: 0.7892 (OUTLIER) cc_final: 0.7558 (m-10) REVERT: X 291 MET cc_start: 0.7496 (mmm) cc_final: 0.7180 (mmt) REVERT: d 4 PHE cc_start: 0.7538 (t80) cc_final: 0.7279 (t80) REVERT: d 19 ILE cc_start: 0.7238 (OUTLIER) cc_final: 0.6975 (pt) REVERT: d 53 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8096 (tppt) REVERT: d 288 ASP cc_start: 0.7977 (m-30) cc_final: 0.7702 (m-30) REVERT: a 53 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7641 (tppt) REVERT: a 70 GLU cc_start: 0.7147 (tm-30) cc_final: 0.6108 (tm-30) REVERT: a 74 ASN cc_start: 0.7994 (m-40) cc_final: 0.7412 (m110) REVERT: a 283 ARG cc_start: 0.7917 (OUTLIER) cc_final: 0.7512 (mmm-85) REVERT: a 287 MET cc_start: 0.8219 (tmt) cc_final: 0.7779 (tmm) REVERT: j 53 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7837 (tppt) REVERT: j 215 TYR cc_start: 0.7898 (OUTLIER) cc_final: 0.7624 (m-10) REVERT: j 287 MET cc_start: 0.8086 (tmt) cc_final: 0.7826 (tmm) REVERT: j 291 MET cc_start: 0.7417 (mmm) cc_final: 0.7070 (mmt) REVERT: j 322 MET cc_start: 0.7876 (tpp) cc_final: 0.7669 (mtp) REVERT: j 367 ASN cc_start: 0.8238 (t0) cc_final: 0.8019 (t0) REVERT: g 19 ILE cc_start: 0.7219 (OUTLIER) cc_final: 0.6893 (mm) REVERT: g 53 LYS cc_start: 0.8543 (OUTLIER) cc_final: 0.8019 (tppt) REVERT: g 120 ARG cc_start: 0.8159 (mmt90) cc_final: 0.7071 (mpt180) REVERT: g 283 ARG cc_start: 0.7841 (OUTLIER) cc_final: 0.7483 (mmm-85) REVERT: g 288 ASP cc_start: 0.7941 (m-30) cc_final: 0.7620 (m-30) REVERT: m 4 PHE cc_start: 0.8126 (t80) cc_final: 0.7706 (t80) REVERT: m 53 LYS cc_start: 0.8242 (OUTLIER) cc_final: 0.7657 (tppt) REVERT: m 70 GLU cc_start: 0.7136 (tm-30) cc_final: 0.6090 (tm-30) REVERT: m 74 ASN cc_start: 0.7970 (m-40) cc_final: 0.7497 (m110) REVERT: U 67 ARG cc_start: 0.7987 (OUTLIER) cc_final: 0.7309 (mmm-85) REVERT: U 134 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8765 (tp) REVERT: T 3 ILE cc_start: 0.7284 (OUTLIER) cc_final: 0.6344 (tp) REVERT: T 43 MET cc_start: 0.8060 (ptt) cc_final: 0.7735 (ptt) REVERT: T 134 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8735 (tp) REVERT: T 162 MET cc_start: 0.8749 (tmm) cc_final: 0.8290 (ttp) REVERT: W 3 ILE cc_start: 0.7246 (OUTLIER) cc_final: 0.6396 (tp) REVERT: W 53 LEU cc_start: 0.8795 (mp) cc_final: 0.8566 (mt) REVERT: W 66 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7879 (mmt180) REVERT: W 134 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8762 (tp) REVERT: V 106 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8723 (tp) REVERT: V 134 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8849 (tp) REVERT: Z 134 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8714 (tp) REVERT: Y 3 ILE cc_start: 0.7345 (OUTLIER) cc_final: 0.6566 (tp) REVERT: Y 12 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8873 (tp) REVERT: Y 66 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7975 (mmp80) REVERT: Y 82 ASN cc_start: 0.8380 (OUTLIER) cc_final: 0.7854 (p0) REVERT: Y 103 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8815 (pp) REVERT: Y 104 ARG cc_start: 0.8036 (ttm-80) cc_final: 0.7691 (ttt90) REVERT: Y 134 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8894 (tp) REVERT: Y 143 GLU cc_start: 0.8008 (tt0) cc_final: 0.7754 (tt0) REVERT: e 82 ASN cc_start: 0.7868 (OUTLIER) cc_final: 0.7610 (p0) REVERT: e 134 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8898 (tp) REVERT: e 143 GLU cc_start: 0.7867 (tt0) cc_final: 0.7610 (tt0) REVERT: b 3 ILE cc_start: 0.7175 (OUTLIER) cc_final: 0.6364 (tp) REVERT: b 67 ARG cc_start: 0.8160 (OUTLIER) cc_final: 0.7857 (ttp80) REVERT: b 82 ASN cc_start: 0.7880 (OUTLIER) cc_final: 0.7679 (p0) REVERT: b 114 ASP cc_start: 0.7347 (m-30) cc_final: 0.7100 (m-30) REVERT: b 134 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8781 (tp) REVERT: b 164 ASN cc_start: 0.7427 (OUTLIER) cc_final: 0.6822 (m110) REVERT: k 3 ILE cc_start: 0.7259 (OUTLIER) cc_final: 0.6467 (tp) REVERT: k 12 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8975 (tp) REVERT: k 66 ARG cc_start: 0.8292 (OUTLIER) cc_final: 0.7953 (mmp80) REVERT: k 67 ARG cc_start: 0.8420 (OUTLIER) cc_final: 0.7739 (mmm-85) REVERT: k 82 ASN cc_start: 0.8416 (OUTLIER) cc_final: 0.8008 (p0) REVERT: k 103 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8752 (pp) REVERT: k 104 ARG cc_start: 0.8126 (ttm-80) cc_final: 0.7802 (ttt90) REVERT: h 82 ASN cc_start: 0.7959 (OUTLIER) cc_final: 0.7697 (p0) REVERT: h 103 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8986 (pp) REVERT: h 114 ASP cc_start: 0.7753 (m-30) cc_final: 0.7359 (m-30) REVERT: h 143 GLU cc_start: 0.7832 (tt0) cc_final: 0.7528 (tt0) REVERT: n 3 ILE cc_start: 0.7192 (OUTLIER) cc_final: 0.6362 (tp) REVERT: n 67 ARG cc_start: 0.8163 (OUTLIER) cc_final: 0.7936 (ttp80) REVERT: n 82 ASN cc_start: 0.7931 (OUTLIER) cc_final: 0.7719 (p0) REVERT: n 134 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8842 (tp) REVERT: n 164 ASN cc_start: 0.7423 (OUTLIER) cc_final: 0.6857 (m110) REVERT: c 54 GLU cc_start: 0.7074 (OUTLIER) cc_final: 0.6508 (mp0) REVERT: c 78 GLN cc_start: 0.7971 (mp10) cc_final: 0.7686 (mp10) REVERT: c 106 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8660 (tp) REVERT: c 139 ARG cc_start: 0.7215 (mtp180) cc_final: 0.6751 (mtp180) REVERT: i 134 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8780 (tp) REVERT: i 157 ASP cc_start: 0.8317 (t0) cc_final: 0.8100 (t0) REVERT: f 23 VAL cc_start: 0.8723 (OUTLIER) cc_final: 0.8422 (m) REVERT: f 66 ARG cc_start: 0.7964 (OUTLIER) cc_final: 0.7679 (mmt-90) REVERT: f 67 ARG cc_start: 0.8057 (OUTLIER) cc_final: 0.7479 (mmm-85) REVERT: f 103 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.8943 (pp) REVERT: f 106 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8372 (tp) REVERT: o 54 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.6543 (mp0) REVERT: o 78 GLN cc_start: 0.7994 (mp10) cc_final: 0.7644 (mp10) REVERT: o 106 LEU cc_start: 0.8844 (OUTLIER) cc_final: 0.8555 (tp) REVERT: l 67 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7966 (mmm-85) REVERT: l 106 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8599 (tp) REVERT: l 134 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8727 (tp) REVERT: p 66 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7716 (mmt-90) REVERT: p 67 ARG cc_start: 0.8091 (OUTLIER) cc_final: 0.7314 (mmm-85) REVERT: p 103 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8941 (pp) REVERT: p 106 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8356 (tp) REVERT: p 135 GLU cc_start: 0.8386 (mt-10) cc_final: 0.8150 (mt-10) REVERT: q 103 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8918 (pp) REVERT: s 48 SER cc_start: 0.9063 (m) cc_final: 0.8784 (p) REVERT: s 54 GLU cc_start: 0.6961 (OUTLIER) cc_final: 0.6252 (mp0) REVERT: s 103 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8837 (pp) REVERT: r 36 GLU cc_start: 0.7157 (tp30) cc_final: 0.6881 (tp30) REVERT: r 66 ARG cc_start: 0.7787 (OUTLIER) cc_final: 0.7546 (mmt180) REVERT: r 103 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8776 (pp) REVERT: r 134 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.8983 (tp) REVERT: u 103 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8920 (pp) REVERT: t 48 SER cc_start: 0.9090 (m) cc_final: 0.8811 (p) REVERT: t 54 GLU cc_start: 0.6919 (OUTLIER) cc_final: 0.6202 (mp0) REVERT: t 103 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8824 (pp) REVERT: v 63 ASN cc_start: 0.8621 (p0) cc_final: 0.8413 (p0) REVERT: v 66 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7607 (mmp80) REVERT: v 103 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.8777 (pp) REVERT: v 134 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.8969 (tp) outliers start: 894 outliers final: 591 residues processed: 2670 average time/residue: 0.8878 time to fit residues: 4083.5719 Evaluate side-chains 2584 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 695 poor density : 1889 time to evaluate : 8.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 121 PHE Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 66 ARG Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 294 ILE Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 12 VAL Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 70 GLU Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 ASN Chi-restraints excluded: chain C residue 294 ILE Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 25 SER Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 214 GLU Chi-restraints excluded: chain D residue 219 SER Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 219 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 269 ASN Chi-restraints excluded: chain E residue 283 ARG Chi-restraints excluded: chain E residue 294 ILE Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 357 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 240 ASP Chi-restraints excluded: chain F residue 269 ASN Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain G residue 12 VAL Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 294 ILE Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 304 ARG Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 4 PHE Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 219 SER Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 233 SER Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 283 ARG Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 33 PHE Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 219 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 240 ASP Chi-restraints excluded: chain I residue 283 ARG Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 294 ILE Chi-restraints excluded: chain I residue 307 THR Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 374 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 121 PHE Chi-restraints excluded: chain O residue 215 TYR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 240 ASP Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 304 ARG Chi-restraints excluded: chain O residue 348 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 219 SER Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 240 ASP Chi-restraints excluded: chain M residue 283 ARG Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 4 PHE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 33 PHE Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 294 ILE Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 50 THR Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 54 ASP Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 215 TYR Chi-restraints excluded: chain H residue 219 SER Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 283 ARG Chi-restraints excluded: chain H residue 294 ILE Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 348 LEU Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 304 ARG Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 PHE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 96 SER Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 186 GLN Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 259 ILE Chi-restraints excluded: chain J residue 302 VAL Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 146 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 215 TYR Chi-restraints excluded: chain P residue 219 SER Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 303 ASP Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 348 LEU Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 33 PHE Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 233 SER Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 33 PHE Chi-restraints excluded: chain R residue 49 LEU Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 186 GLN Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 122 ASN Chi-restraints excluded: chain X residue 215 TYR Chi-restraints excluded: chain X residue 219 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 230 THR Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 240 ASP Chi-restraints excluded: chain X residue 269 ASN Chi-restraints excluded: chain X residue 294 ILE Chi-restraints excluded: chain X residue 302 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 12 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 133 HIS Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 180 MET Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 240 ASP Chi-restraints excluded: chain d residue 294 ILE Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 96 SER Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 240 ASP Chi-restraints excluded: chain a residue 283 ARG Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 33 PHE Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 186 GLN Chi-restraints excluded: chain j residue 215 TYR Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 342 LEU Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 12 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 133 HIS Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 180 MET Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 240 ASP Chi-restraints excluded: chain g residue 283 ARG Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 240 ASP Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 303 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 134 LEU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 6 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 25 SER Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 62 THR Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 62 THR Chi-restraints excluded: chain W residue 66 ARG Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 8 THR Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 25 SER Chi-restraints excluded: chain V residue 48 SER Chi-restraints excluded: chain V residue 49 ILE Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 25 SER Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 100 VAL Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 106 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 162 MET Chi-restraints excluded: chain Y residue 164 ASN Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 8 THR Chi-restraints excluded: chain e residue 9 ASN Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 47 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 82 ASN Chi-restraints excluded: chain e residue 100 VAL Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 134 LEU Chi-restraints excluded: chain e residue 162 MET Chi-restraints excluded: chain e residue 164 ASN Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 47 VAL Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 67 ARG Chi-restraints excluded: chain b residue 82 ASN Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 164 ASN Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 12 LEU Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 66 ARG Chi-restraints excluded: chain k residue 67 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 100 VAL Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 134 LEU Chi-restraints excluded: chain k residue 164 ASN Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 75 LEU Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 162 MET Chi-restraints excluded: chain h residue 164 ASN Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 12 LEU Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 67 ARG Chi-restraints excluded: chain n residue 82 ASN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 164 ASN Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 5 GLN Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 54 GLU Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 109 GLU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 164 ASN Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 82 ASN Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain i residue 162 MET Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 8 THR Chi-restraints excluded: chain f residue 12 LEU Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 37 GLN Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 62 THR Chi-restraints excluded: chain f residue 66 ARG Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 71 ASN Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 100 VAL Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain f residue 159 LEU Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 54 GLU Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 109 GLU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 164 ASN Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 6 THR Chi-restraints excluded: chain l residue 12 LEU Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 54 GLU Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 67 ARG Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 96 SER Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 106 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain l residue 134 LEU Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 12 LEU Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 37 GLN Chi-restraints excluded: chain p residue 43 MET Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 66 ARG Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 96 SER Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 109 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 159 LEU Chi-restraints excluded: chain p residue 162 MET Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 62 THR Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 82 ASN Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 162 MET Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 8 THR Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 37 GLN Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 75 LEU Chi-restraints excluded: chain s residue 100 VAL Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 106 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 134 LEU Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 164 ASN Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 12 LEU Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 66 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 106 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain r residue 162 MET Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 62 THR Chi-restraints excluded: chain u residue 75 LEU Chi-restraints excluded: chain u residue 82 ASN Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 37 GLN Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 100 VAL Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 106 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 164 ASN Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 12 LEU Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 134 LEU Chi-restraints excluded: chain v residue 162 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1043 optimal weight: 2.9990 chunk 711 optimal weight: 5.9990 chunk 18 optimal weight: 7.9990 chunk 932 optimal weight: 2.9990 chunk 516 optimal weight: 10.0000 chunk 1068 optimal weight: 6.9990 chunk 865 optimal weight: 5.9990 chunk 1 optimal weight: 0.1980 chunk 639 optimal weight: 9.9990 chunk 1124 optimal weight: 0.0770 chunk 316 optimal weight: 0.1980 overall best weight: 1.2942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 328 GLN ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 298 HIS ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 11 ASN ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 11 ASN ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 328 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 GLN P 172 ASN ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 328 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 328 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 164 ASN ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 GLN V 164 ASN Y 71 ASN e 9 ASN ** e 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN k 71 ASN h 9 ASN i 9 ASN ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8109 moved from start: 0.4800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 101568 Z= 0.181 Angle : 0.635 10.791 138120 Z= 0.329 Chirality : 0.044 0.247 15648 Planarity : 0.004 0.048 18216 Dihedral : 8.229 88.854 14666 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 1.74 % Allowed : 11.01 % Favored : 87.26 % Rotamer: Outliers : 8.24 % Allowed : 21.50 % Favored : 70.27 % 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 (0.08), residues: 13128 helix: 1.31 (0.09), residues: 3408 sheet: -3.00 (0.09), residues: 2472 loop : -2.36 (0.07), residues: 7248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP A 188 HIS 0.003 0.001 HIS g 5 PHE 0.021 0.001 PHE P 33 TYR 0.025 0.002 TYR a 169 ARG 0.005 0.000 ARG W 139 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2950 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 842 poor density : 2108 time to evaluate : 8.458 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: A 53 LYS cc_start: 0.8292 (OUTLIER) cc_final: 0.7828 (mttt) REVERT: A 287 MET cc_start: 0.7816 (tmt) cc_final: 0.7440 (tmt) REVERT: A 335 GLU cc_start: 0.7779 (tt0) cc_final: 0.7488 (tt0) REVERT: S 3 ILE cc_start: 0.7071 (OUTLIER) cc_final: 0.6408 (tp) REVERT: S 12 LEU cc_start: 0.9291 (OUTLIER) cc_final: 0.9058 (tp) REVERT: S 66 ARG cc_start: 0.7997 (OUTLIER) cc_final: 0.7762 (mmt180) REVERT: S 67 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.7333 (mmm-85) REVERT: S 116 LYS cc_start: 0.8511 (mtpp) cc_final: 0.8274 (mmtt) REVERT: S 134 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8744 (tp) REVERT: B 53 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.8054 (mttt) REVERT: B 73 TYR cc_start: 0.8173 (m-10) cc_final: 0.7964 (m-80) REVERT: B 133 HIS cc_start: 0.8366 (OUTLIER) cc_final: 0.8011 (m-70) REVERT: B 215 TYR cc_start: 0.7806 (OUTLIER) cc_final: 0.7096 (m-10) REVERT: B 335 GLU cc_start: 0.7585 (tt0) cc_final: 0.7007 (tt0) REVERT: C 19 ILE cc_start: 0.7366 (OUTLIER) cc_final: 0.7136 (pt) REVERT: C 53 LYS cc_start: 0.8298 (OUTLIER) cc_final: 0.7874 (mttt) REVERT: C 74 ASN cc_start: 0.8243 (m110) cc_final: 0.7890 (m-40) REVERT: C 143 MET cc_start: 0.7849 (OUTLIER) cc_final: 0.7573 (mtt) REVERT: C 384 ASP cc_start: 0.6792 (t0) cc_final: 0.6405 (t0) REVERT: D 53 LYS cc_start: 0.8275 (OUTLIER) cc_final: 0.7840 (mttt) REVERT: D 74 ASN cc_start: 0.8296 (m-40) cc_final: 0.7920 (m110) REVERT: D 203 TYR cc_start: 0.8925 (m-80) cc_final: 0.8651 (m-10) REVERT: D 287 MET cc_start: 0.7765 (tmt) cc_final: 0.7348 (tmt) REVERT: E 53 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8071 (mttt) REVERT: E 70 GLU cc_start: 0.7461 (tm-30) cc_final: 0.7212 (tm-30) REVERT: E 133 HIS cc_start: 0.8334 (OUTLIER) cc_final: 0.8012 (m-70) REVERT: E 215 TYR cc_start: 0.7768 (OUTLIER) cc_final: 0.7017 (m-10) REVERT: F 19 ILE cc_start: 0.7508 (OUTLIER) cc_final: 0.7280 (pt) REVERT: F 53 LYS cc_start: 0.8422 (OUTLIER) cc_final: 0.8037 (mttt) REVERT: F 74 ASN cc_start: 0.8348 (m110) cc_final: 0.7959 (m-40) REVERT: F 137 GLN cc_start: 0.8316 (tm-30) cc_final: 0.8105 (tp40) REVERT: F 335 GLU cc_start: 0.7625 (tt0) cc_final: 0.7358 (tt0) REVERT: F 384 ASP cc_start: 0.6804 (t0) cc_final: 0.6572 (t0) REVERT: G 4 PHE cc_start: 0.8403 (m-80) cc_final: 0.8140 (m-80) REVERT: G 53 LYS cc_start: 0.8419 (OUTLIER) cc_final: 0.8034 (mttt) REVERT: G 70 GLU cc_start: 0.6922 (tm-30) cc_final: 0.6163 (tm-30) REVERT: G 74 ASN cc_start: 0.8232 (m-40) cc_final: 0.7510 (m110) REVERT: G 287 MET cc_start: 0.8238 (tmm) cc_final: 0.7865 (tmm) REVERT: G 335 GLU cc_start: 0.7939 (tt0) cc_final: 0.7602 (tt0) REVERT: K 116 ASP cc_start: 0.8344 (OUTLIER) cc_final: 0.8070 (m-30) REVERT: K 137 GLN cc_start: 0.8437 (tp40) cc_final: 0.8076 (tp40) REVERT: K 322 MET cc_start: 0.7919 (tpp) cc_final: 0.7695 (mtp) REVERT: K 332 ILE cc_start: 0.8749 (OUTLIER) cc_final: 0.8496 (mt) REVERT: I 53 LYS cc_start: 0.8585 (OUTLIER) cc_final: 0.8283 (mttt) REVERT: I 94 GLN cc_start: 0.8697 (tp-100) cc_final: 0.8493 (tp40) REVERT: O 53 LYS cc_start: 0.8449 (OUTLIER) cc_final: 0.8055 (mttt) REVERT: O 70 GLU cc_start: 0.6914 (tm-30) cc_final: 0.6136 (tm-30) REVERT: O 74 ASN cc_start: 0.8317 (m-40) cc_final: 0.7592 (m110) REVERT: O 287 MET cc_start: 0.8142 (tmm) cc_final: 0.7928 (tmm) REVERT: O 335 GLU cc_start: 0.7816 (tt0) cc_final: 0.7476 (tt0) REVERT: M 137 GLN cc_start: 0.8506 (tp40) cc_final: 0.8028 (tp40) REVERT: M 169 TYR cc_start: 0.7862 (t80) cc_final: 0.7314 (t80) REVERT: M 332 ILE cc_start: 0.8762 (OUTLIER) cc_final: 0.8508 (mt) REVERT: Q 53 LYS cc_start: 0.8621 (OUTLIER) cc_final: 0.8299 (mttt) REVERT: H 4 PHE cc_start: 0.7524 (t80) cc_final: 0.7056 (t80) REVERT: H 17 ARG cc_start: 0.6049 (ptp-170) cc_final: 0.5791 (mpp80) REVERT: H 53 LYS cc_start: 0.8394 (OUTLIER) cc_final: 0.8052 (mtpt) REVERT: H 70 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7047 (tm-30) REVERT: H 74 ASN cc_start: 0.8285 (m-40) cc_final: 0.7846 (m110) REVERT: H 94 GLN cc_start: 0.8524 (tp-100) cc_final: 0.8296 (tp40) REVERT: H 214 GLU cc_start: 0.8157 (tm-30) cc_final: 0.7836 (tm-30) REVERT: H 215 TYR cc_start: 0.8018 (OUTLIER) cc_final: 0.6941 (m-10) REVERT: H 237 GLU cc_start: 0.6004 (mp0) cc_final: 0.5674 (mp0) REVERT: H 322 MET cc_start: 0.8229 (tpp) cc_final: 0.7862 (tpp) REVERT: H 335 GLU cc_start: 0.7523 (tt0) cc_final: 0.7239 (tt0) REVERT: L 77 GLN cc_start: 0.8363 (tt0) cc_final: 0.8005 (tm-30) REVERT: L 89 GLU cc_start: 0.7541 (pt0) cc_final: 0.7147 (pm20) REVERT: L 304 ARG cc_start: 0.7714 (OUTLIER) cc_final: 0.7133 (ptm160) REVERT: J 77 GLN cc_start: 0.8264 (tm-30) cc_final: 0.7785 (tm-30) REVERT: J 214 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7738 (tm-30) REVERT: J 215 TYR cc_start: 0.8325 (OUTLIER) cc_final: 0.7707 (m-10) REVERT: P 4 PHE cc_start: 0.7499 (t80) cc_final: 0.7031 (t80) REVERT: P 17 ARG cc_start: 0.6116 (ptp-170) cc_final: 0.5698 (mpp80) REVERT: P 53 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.8064 (mtpt) REVERT: P 70 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7005 (tm-30) REVERT: P 74 ASN cc_start: 0.8287 (m-40) cc_final: 0.7819 (m110) REVERT: P 77 GLN cc_start: 0.8323 (tt0) cc_final: 0.8050 (tm-30) REVERT: P 215 TYR cc_start: 0.8070 (OUTLIER) cc_final: 0.7318 (m-10) REVERT: P 322 MET cc_start: 0.8226 (tpp) cc_final: 0.7854 (tpp) REVERT: P 335 GLU cc_start: 0.7499 (tt0) cc_final: 0.7241 (tt0) REVERT: N 77 GLN cc_start: 0.8386 (tt0) cc_final: 0.7984 (tm-30) REVERT: N 169 TYR cc_start: 0.7705 (t80) cc_final: 0.7471 (t80) REVERT: R 77 GLN cc_start: 0.8244 (tm-30) cc_final: 0.7763 (tm-30) REVERT: R 133 HIS cc_start: 0.8561 (OUTLIER) cc_final: 0.8093 (m-70) REVERT: R 214 GLU cc_start: 0.8183 (tm-30) cc_final: 0.7805 (tm-30) REVERT: R 215 TYR cc_start: 0.8273 (OUTLIER) cc_final: 0.7705 (m-10) REVERT: R 291 MET cc_start: 0.7796 (mmm) cc_final: 0.7526 (mmp) REVERT: X 53 LYS cc_start: 0.8320 (OUTLIER) cc_final: 0.8070 (ttmt) REVERT: X 215 TYR cc_start: 0.7863 (OUTLIER) cc_final: 0.7589 (m-10) REVERT: X 291 MET cc_start: 0.7456 (mmm) cc_final: 0.7073 (mmt) REVERT: d 4 PHE cc_start: 0.7623 (t80) cc_final: 0.7414 (t80) REVERT: d 19 ILE cc_start: 0.7180 (OUTLIER) cc_final: 0.6910 (mm) REVERT: d 53 LYS cc_start: 0.8603 (OUTLIER) cc_final: 0.8124 (tppt) REVERT: d 215 TYR cc_start: 0.7932 (OUTLIER) cc_final: 0.7186 (m-10) REVERT: d 287 MET cc_start: 0.7654 (tmt) cc_final: 0.7297 (tmm) REVERT: d 288 ASP cc_start: 0.7895 (m-30) cc_final: 0.7534 (m-30) REVERT: d 322 MET cc_start: 0.7933 (tpp) cc_final: 0.7648 (tpp) REVERT: a 53 LYS cc_start: 0.8287 (OUTLIER) cc_final: 0.7704 (tppt) REVERT: a 70 GLU cc_start: 0.7240 (tm-30) cc_final: 0.6244 (tm-30) REVERT: a 74 ASN cc_start: 0.8015 (m-40) cc_final: 0.7480 (m110) REVERT: a 214 GLU cc_start: 0.7863 (tm-30) cc_final: 0.7016 (tm-30) REVERT: a 215 TYR cc_start: 0.7969 (OUTLIER) cc_final: 0.7197 (m-10) REVERT: a 283 ARG cc_start: 0.7870 (OUTLIER) cc_final: 0.7472 (mmm-85) REVERT: a 287 MET cc_start: 0.8091 (tmt) cc_final: 0.7583 (tmm) REVERT: a 367 ASN cc_start: 0.8194 (t0) cc_final: 0.7949 (t0) REVERT: j 53 LYS cc_start: 0.8385 (OUTLIER) cc_final: 0.8140 (ttmt) REVERT: j 215 TYR cc_start: 0.7925 (OUTLIER) cc_final: 0.7651 (m-10) REVERT: j 287 MET cc_start: 0.7964 (tmt) cc_final: 0.7751 (tmm) REVERT: j 291 MET cc_start: 0.7375 (mmm) cc_final: 0.6967 (mmt) REVERT: j 304 ARG cc_start: 0.8369 (OUTLIER) cc_final: 0.8132 (ptm160) REVERT: j 367 ASN cc_start: 0.8248 (t0) cc_final: 0.8036 (t0) REVERT: g 53 LYS cc_start: 0.8609 (OUTLIER) cc_final: 0.8131 (tppt) REVERT: g 120 ARG cc_start: 0.8177 (mmt90) cc_final: 0.7131 (mpt180) REVERT: g 215 TYR cc_start: 0.7901 (OUTLIER) cc_final: 0.7179 (m-10) REVERT: g 287 MET cc_start: 0.7633 (tmt) cc_final: 0.7278 (tmm) REVERT: g 288 ASP cc_start: 0.7924 (m-30) cc_final: 0.7518 (m-30) REVERT: m 4 PHE cc_start: 0.8058 (t80) cc_final: 0.7639 (t80) REVERT: m 53 LYS cc_start: 0.8281 (OUTLIER) cc_final: 0.7703 (tppt) REVERT: m 70 GLU cc_start: 0.7178 (tm-30) cc_final: 0.6132 (tm-30) REVERT: m 74 ASN cc_start: 0.8077 (m-40) cc_final: 0.7573 (m110) REVERT: m 169 TYR cc_start: 0.7982 (t80) cc_final: 0.7736 (t80) REVERT: m 215 TYR cc_start: 0.7904 (OUTLIER) cc_final: 0.7102 (m-10) REVERT: m 367 ASN cc_start: 0.8315 (t0) cc_final: 0.8069 (t0) REVERT: U 67 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.7342 (mmm-85) REVERT: T 3 ILE cc_start: 0.7365 (OUTLIER) cc_final: 0.6477 (tp) REVERT: T 12 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8915 (tp) REVERT: T 43 MET cc_start: 0.7944 (ptt) cc_final: 0.7707 (ptt) REVERT: W 3 ILE cc_start: 0.7045 (OUTLIER) cc_final: 0.6374 (tp) REVERT: W 12 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.9069 (tp) REVERT: W 66 ARG cc_start: 0.7957 (OUTLIER) cc_final: 0.7747 (mmt180) REVERT: W 67 ARG cc_start: 0.8178 (OUTLIER) cc_final: 0.7310 (mmm-85) REVERT: W 116 LYS cc_start: 0.8522 (mtpp) cc_final: 0.8255 (mmtt) REVERT: W 134 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8754 (tp) REVERT: V 67 ARG cc_start: 0.7882 (OUTLIER) cc_final: 0.7295 (mmm-85) REVERT: V 134 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8817 (tp) REVERT: Z 12 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8922 (tp) REVERT: Z 67 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7751 (mmm-85) REVERT: Z 134 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8707 (tp) REVERT: Y 3 ILE cc_start: 0.7424 (OUTLIER) cc_final: 0.6577 (tp) REVERT: Y 12 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8738 (tp) REVERT: Y 23 VAL cc_start: 0.8302 (OUTLIER) cc_final: 0.8098 (m) REVERT: Y 66 ARG cc_start: 0.8187 (OUTLIER) cc_final: 0.7944 (mmp80) REVERT: Y 67 ARG cc_start: 0.8173 (OUTLIER) cc_final: 0.7931 (ttp-170) REVERT: Y 82 ASN cc_start: 0.8296 (OUTLIER) cc_final: 0.7833 (p0) REVERT: Y 103 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8768 (pp) REVERT: Y 104 ARG cc_start: 0.7991 (ttm-80) cc_final: 0.7679 (ttt90) REVERT: Y 134 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8878 (tp) REVERT: e 12 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8835 (tp) REVERT: e 82 ASN cc_start: 0.7823 (OUTLIER) cc_final: 0.7552 (p0) REVERT: e 103 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8842 (pp) REVERT: e 134 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8874 (tp) REVERT: b 3 ILE cc_start: 0.7289 (OUTLIER) cc_final: 0.6454 (tp) REVERT: b 67 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7473 (mmm-85) REVERT: b 82 ASN cc_start: 0.7855 (OUTLIER) cc_final: 0.7599 (p0) REVERT: b 106 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8525 (tp) REVERT: b 114 ASP cc_start: 0.7282 (m-30) cc_final: 0.7032 (m-30) REVERT: b 134 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8785 (tp) REVERT: b 164 ASN cc_start: 0.7471 (OUTLIER) cc_final: 0.6937 (m110) REVERT: k 3 ILE cc_start: 0.7291 (OUTLIER) cc_final: 0.6400 (tp) REVERT: k 67 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.7761 (ttt-90) REVERT: k 82 ASN cc_start: 0.8329 (OUTLIER) cc_final: 0.8002 (p0) REVERT: k 103 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8720 (pp) REVERT: k 104 ARG cc_start: 0.8098 (ttm-80) cc_final: 0.7806 (ttt90) REVERT: k 134 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.8766 (tp) REVERT: h 12 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8843 (tp) REVERT: h 82 ASN cc_start: 0.7840 (OUTLIER) cc_final: 0.7594 (p0) REVERT: h 103 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8844 (pp) REVERT: h 114 ASP cc_start: 0.7481 (m-30) cc_final: 0.6742 (m-30) REVERT: h 116 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7677 (mtmm) REVERT: n 3 ILE cc_start: 0.7292 (OUTLIER) cc_final: 0.6483 (tp) REVERT: n 67 ARG cc_start: 0.8160 (OUTLIER) cc_final: 0.7921 (ttp80) REVERT: n 75 LEU cc_start: 0.7861 (OUTLIER) cc_final: 0.7619 (mp) REVERT: n 82 ASN cc_start: 0.7906 (OUTLIER) cc_final: 0.7672 (p0) REVERT: n 106 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8483 (tp) REVERT: n 134 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8804 (tp) REVERT: c 54 GLU cc_start: 0.7004 (OUTLIER) cc_final: 0.6445 (mp0) REVERT: c 78 GLN cc_start: 0.7807 (mp10) cc_final: 0.7546 (mp10) REVERT: c 106 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8537 (tp) REVERT: c 134 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8763 (tp) REVERT: c 139 ARG cc_start: 0.6930 (mtp180) cc_final: 0.6680 (mtp180) REVERT: i 70 LEU cc_start: 0.8818 (mt) cc_final: 0.8592 (mp) REVERT: i 134 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8734 (tp) REVERT: f 9 ASN cc_start: 0.8401 (m110) cc_final: 0.7977 (m-40) REVERT: f 12 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8859 (tp) REVERT: f 23 VAL cc_start: 0.8667 (OUTLIER) cc_final: 0.8378 (m) REVERT: f 67 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7288 (mmm-85) REVERT: f 103 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8899 (pp) REVERT: f 106 LEU cc_start: 0.8600 (OUTLIER) cc_final: 0.8343 (tp) REVERT: f 135 GLU cc_start: 0.8369 (mt-10) cc_final: 0.8148 (mt-10) REVERT: f 143 GLU cc_start: 0.7869 (tt0) cc_final: 0.7655 (tt0) REVERT: f 166 LEU cc_start: 0.7719 (OUTLIER) cc_final: 0.7320 (mt) REVERT: o 54 GLU cc_start: 0.7026 (OUTLIER) cc_final: 0.6461 (mp0) REVERT: o 78 GLN cc_start: 0.7895 (mp10) cc_final: 0.7556 (mp10) REVERT: o 106 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8388 (tp) REVERT: o 134 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8703 (tp) REVERT: l 12 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.9024 (tp) REVERT: l 67 ARG cc_start: 0.8292 (OUTLIER) cc_final: 0.8037 (ttp80) REVERT: l 106 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8443 (tp) REVERT: l 134 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8790 (tp) REVERT: p 12 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8882 (tp) REVERT: p 36 GLU cc_start: 0.7245 (tt0) cc_final: 0.7000 (tt0) REVERT: p 67 ARG cc_start: 0.7877 (OUTLIER) cc_final: 0.6988 (mmm-85) REVERT: p 103 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8870 (pp) REVERT: p 106 LEU cc_start: 0.8564 (OUTLIER) cc_final: 0.8355 (tp) REVERT: p 143 GLU cc_start: 0.7819 (tt0) cc_final: 0.7575 (tt0) REVERT: q 67 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.8097 (mmm-85) REVERT: q 103 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8785 (pp) REVERT: s 48 SER cc_start: 0.9028 (m) cc_final: 0.8733 (p) REVERT: s 54 GLU cc_start: 0.7009 (OUTLIER) cc_final: 0.6248 (mp0) REVERT: s 103 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8704 (pp) REVERT: r 12 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8882 (tp) REVERT: r 66 ARG cc_start: 0.7699 (OUTLIER) cc_final: 0.6112 (mmt180) REVERT: r 103 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8719 (pp) REVERT: r 134 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8916 (tp) REVERT: u 103 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8732 (pp) REVERT: u 134 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8892 (tp) REVERT: t 54 GLU cc_start: 0.6954 (OUTLIER) cc_final: 0.6259 (mp0) REVERT: t 103 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8695 (pp) REVERT: t 157 ASP cc_start: 0.8042 (t0) cc_final: 0.7622 (t0) REVERT: t 163 ARG cc_start: 0.7440 (ttm110) cc_final: 0.7092 (mtt90) REVERT: v 63 ASN cc_start: 0.8482 (p0) cc_final: 0.8266 (p0) REVERT: v 66 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7532 (mmt180) REVERT: v 67 ARG cc_start: 0.8162 (OUTLIER) cc_final: 0.7556 (ttt-90) REVERT: v 103 LEU cc_start: 0.9218 (OUTLIER) cc_final: 0.8719 (pp) REVERT: v 134 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8956 (tp) outliers start: 842 outliers final: 517 residues processed: 2689 average time/residue: 0.8973 time to fit residues: 4144.2382 Evaluate side-chains 2539 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 648 poor density : 1891 time to evaluate : 8.582 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 66 ARG Chi-restraints excluded: chain S residue 67 ARG Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 147 VAL Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 33 PHE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 215 TYR Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 12 VAL Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 219 SER Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 25 SER Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 133 HIS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 121 PHE Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 215 TYR Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 70 GLU Chi-restraints excluded: chain F residue 219 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 240 ASP Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain G residue 14 ILE Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 240 ASP Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 294 ILE Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 4 PHE Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 116 ASP Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 161 SER Chi-restraints excluded: chain K residue 215 TYR Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 233 SER Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain K residue 362 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 33 PHE Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 283 ARG Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 294 ILE Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain I residue 332 ILE Chi-restraints excluded: chain I residue 374 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 14 ILE Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 215 TYR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 294 ILE Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 348 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 108 ARG Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 133 HIS Chi-restraints excluded: chain M residue 215 TYR Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 233 SER Chi-restraints excluded: chain M residue 240 ASP Chi-restraints excluded: chain M residue 283 ARG Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 342 LEU Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 4 PHE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 33 PHE Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 240 ASP Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 294 ILE Chi-restraints excluded: chain Q residue 302 VAL Chi-restraints excluded: chain Q residue 332 ILE Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 215 TYR Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 294 ILE Chi-restraints excluded: chain H residue 302 VAL Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 348 LEU Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 219 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 304 ARG Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 PHE Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 215 TYR Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 259 ILE Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 146 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 215 TYR Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 302 VAL Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 348 LEU Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 33 PHE Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 120 ARG Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 233 SER Chi-restraints excluded: chain N residue 240 ASP Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 49 LEU Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 133 HIS Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 215 TYR Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 33 PHE Chi-restraints excluded: chain X residue 48 LEU Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 215 TYR Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 240 ASP Chi-restraints excluded: chain X residue 294 ILE Chi-restraints excluded: chain X residue 302 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 180 MET Chi-restraints excluded: chain d residue 215 TYR Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 240 ASP Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 294 ILE Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 133 HIS Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 215 TYR Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 283 ARG Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 33 PHE Chi-restraints excluded: chain j residue 48 LEU Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 215 TYR Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 304 ARG Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 180 MET Chi-restraints excluded: chain g residue 215 TYR Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 240 ASP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 133 HIS Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 215 TYR Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 303 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 109 GLU Chi-restraints excluded: chain U residue 135 GLU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 6 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 25 SER Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 67 ARG Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 62 THR Chi-restraints excluded: chain W residue 66 ARG Chi-restraints excluded: chain W residue 67 ARG Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 48 SER Chi-restraints excluded: chain V residue 49 ILE Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 67 ARG Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 109 GLU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 25 SER Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 100 VAL Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 67 ARG Chi-restraints excluded: chain Y residue 71 ASN Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 164 ASN Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 8 THR Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 82 ASN Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 134 LEU Chi-restraints excluded: chain e residue 162 MET Chi-restraints excluded: chain e residue 164 ASN Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 47 VAL Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 67 ARG Chi-restraints excluded: chain b residue 82 ASN Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 164 ASN Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 56 MET Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 67 ARG Chi-restraints excluded: chain k residue 71 ASN Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 134 LEU Chi-restraints excluded: chain k residue 162 MET Chi-restraints excluded: chain k residue 164 ASN Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain h residue 162 MET Chi-restraints excluded: chain h residue 164 ASN Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 12 LEU Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 67 ARG Chi-restraints excluded: chain n residue 75 LEU Chi-restraints excluded: chain n residue 82 ASN Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 5 GLN Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 54 GLU Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 109 GLU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 164 ASN Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 82 ASN Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain i residue 134 LEU Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 12 LEU Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 43 MET Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 62 THR Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 54 GLU Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 109 GLU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 164 ASN Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 6 THR Chi-restraints excluded: chain l residue 12 LEU Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 67 ARG Chi-restraints excluded: chain l residue 75 LEU Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 106 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain l residue 134 LEU Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 12 LEU Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 96 SER Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 109 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 159 LEU Chi-restraints excluded: chain p residue 162 MET Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 67 ARG Chi-restraints excluded: chain q residue 82 ASN Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 162 MET Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 37 GLN Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 75 LEU Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 106 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 116 LYS Chi-restraints excluded: chain s residue 147 VAL Chi-restraints excluded: chain s residue 164 ASN Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 12 LEU Chi-restraints excluded: chain r residue 17 VAL Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 66 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 106 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 67 ARG Chi-restraints excluded: chain u residue 82 ASN Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 37 GLN Chi-restraints excluded: chain t residue 49 ILE Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 106 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 164 ASN Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 67 ARG Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 134 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 421 optimal weight: 4.9990 chunk 1128 optimal weight: 7.9990 chunk 247 optimal weight: 5.9990 chunk 735 optimal weight: 8.9990 chunk 309 optimal weight: 10.0000 chunk 1253 optimal weight: 10.0000 chunk 1040 optimal weight: 8.9990 chunk 580 optimal weight: 8.9990 chunk 104 optimal weight: 6.9990 chunk 414 optimal weight: 7.9990 chunk 658 optimal weight: 9.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 328 GLN ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 11 ASN ** B 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 GLN ** E 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN G 11 ASN ** K 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 186 GLN I 328 GLN ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 186 GLN H 137 GLN ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 GLN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 11 ASN X 328 GLN d 186 GLN ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 328 GLN j 186 GLN g 186 GLN m 328 GLN U 164 ASN ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 63 ASN ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 9 ASN ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8262 moved from start: 0.5124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.061 101568 Z= 0.582 Angle : 0.863 11.475 138120 Z= 0.444 Chirality : 0.052 0.326 15648 Planarity : 0.006 0.070 18216 Dihedral : 8.569 87.611 14622 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 17.48 Ramachandran Plot: Outliers : 1.68 % Allowed : 13.74 % Favored : 84.57 % Rotamer: Outliers : 9.90 % Allowed : 20.78 % Favored : 69.32 % 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: -2.63 (0.07), residues: 13128 helix: 0.57 (0.09), residues: 3408 sheet: -3.02 (0.09), residues: 2784 loop : -2.43 (0.07), residues: 6936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP d 188 HIS 0.005 0.002 HIS X 133 PHE 0.029 0.003 PHE i 123 TYR 0.030 0.003 TYR c 142 ARG 0.008 0.001 ARG u 104 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2839 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1012 poor density : 1827 time to evaluate : 8.536 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 53 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7860 (mttt) REVERT: A 287 MET cc_start: 0.7857 (tmt) cc_final: 0.7569 (tmt) REVERT: A 299 LYS cc_start: 0.8699 (mmtt) cc_final: 0.8496 (mppt) REVERT: S 67 ARG cc_start: 0.8664 (OUTLIER) cc_final: 0.8049 (ttt-90) REVERT: S 116 LYS cc_start: 0.8548 (mtpp) cc_final: 0.8243 (mmtt) REVERT: S 134 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8761 (tp) REVERT: B 53 LYS cc_start: 0.8492 (OUTLIER) cc_final: 0.8084 (mttt) REVERT: B 133 HIS cc_start: 0.8433 (OUTLIER) cc_final: 0.8153 (m-70) REVERT: B 215 TYR cc_start: 0.8059 (OUTLIER) cc_final: 0.7269 (m-10) REVERT: B 384 ASP cc_start: 0.7213 (t0) cc_final: 0.6956 (t70) REVERT: C 53 LYS cc_start: 0.8503 (OUTLIER) cc_final: 0.8200 (mttt) REVERT: C 74 ASN cc_start: 0.8314 (m110) cc_final: 0.7987 (m-40) REVERT: C 133 HIS cc_start: 0.8453 (OUTLIER) cc_final: 0.8159 (m-70) REVERT: C 143 MET cc_start: 0.7892 (OUTLIER) cc_final: 0.7629 (mtt) REVERT: C 384 ASP cc_start: 0.7105 (t0) cc_final: 0.6800 (t0) REVERT: D 53 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.7886 (mttt) REVERT: D 74 ASN cc_start: 0.8320 (m-40) cc_final: 0.7910 (m-40) REVERT: D 203 TYR cc_start: 0.9080 (m-80) cc_final: 0.8855 (m-80) REVERT: D 287 MET cc_start: 0.7837 (tmt) cc_final: 0.7549 (tmt) REVERT: E 53 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.8071 (mttt) REVERT: E 70 GLU cc_start: 0.7580 (tm-30) cc_final: 0.7281 (tm-30) REVERT: E 121 PHE cc_start: 0.8897 (OUTLIER) cc_final: 0.8681 (m-80) REVERT: E 133 HIS cc_start: 0.8423 (OUTLIER) cc_final: 0.8155 (m-70) REVERT: E 215 TYR cc_start: 0.8083 (OUTLIER) cc_final: 0.7290 (m-10) REVERT: F 53 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8222 (mttt) REVERT: F 74 ASN cc_start: 0.8434 (m-40) cc_final: 0.8080 (m-40) REVERT: F 133 HIS cc_start: 0.8461 (OUTLIER) cc_final: 0.8149 (m-70) REVERT: F 220 SER cc_start: 0.8959 (t) cc_final: 0.8748 (p) REVERT: F 384 ASP cc_start: 0.7008 (t0) cc_final: 0.6789 (t0) REVERT: G 53 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.8274 (ttmt) REVERT: G 74 ASN cc_start: 0.8334 (m-40) cc_final: 0.8097 (m-40) REVERT: K 116 ASP cc_start: 0.8440 (OUTLIER) cc_final: 0.8180 (m-30) REVERT: I 11 ASN cc_start: 0.8947 (t0) cc_final: 0.8736 (t0) REVERT: I 53 LYS cc_start: 0.8659 (OUTLIER) cc_final: 0.8163 (mttt) REVERT: I 70 GLU cc_start: 0.7464 (tm-30) cc_final: 0.6325 (tm-30) REVERT: I 74 ASN cc_start: 0.8335 (m-40) cc_final: 0.7901 (m110) REVERT: I 133 HIS cc_start: 0.8438 (OUTLIER) cc_final: 0.7144 (m-70) REVERT: I 287 MET cc_start: 0.8259 (tmt) cc_final: 0.8042 (tmt) REVERT: O 53 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.8320 (ttmt) REVERT: O 74 ASN cc_start: 0.8348 (m-40) cc_final: 0.8142 (m-40) REVERT: O 163 ASP cc_start: 0.8119 (t70) cc_final: 0.7794 (t0) REVERT: M 53 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.8058 (mttt) REVERT: Q 53 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8206 (mttt) REVERT: Q 74 ASN cc_start: 0.8331 (m-40) cc_final: 0.7924 (m110) REVERT: Q 133 HIS cc_start: 0.8450 (OUTLIER) cc_final: 0.7246 (m-70) REVERT: Q 287 MET cc_start: 0.8236 (tmt) cc_final: 0.8027 (tmt) REVERT: H 4 PHE cc_start: 0.7563 (t80) cc_final: 0.7112 (t80) REVERT: H 17 ARG cc_start: 0.6160 (OUTLIER) cc_final: 0.5761 (mpp80) REVERT: H 53 LYS cc_start: 0.8301 (OUTLIER) cc_final: 0.8073 (mtpt) REVERT: H 70 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7269 (tm-30) REVERT: H 74 ASN cc_start: 0.8449 (m-40) cc_final: 0.8065 (m110) REVERT: H 120 ARG cc_start: 0.7926 (OUTLIER) cc_final: 0.7673 (mtt90) REVERT: H 203 TYR cc_start: 0.9057 (m-80) cc_final: 0.8604 (m-80) REVERT: L 31 ASP cc_start: 0.8376 (t0) cc_final: 0.8085 (t0) REVERT: L 77 GLN cc_start: 0.8559 (tt0) cc_final: 0.8123 (tm-30) REVERT: L 89 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7286 (pm20) REVERT: L 133 HIS cc_start: 0.8440 (OUTLIER) cc_final: 0.7694 (m-70) REVERT: L 146 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.9009 (tp) REVERT: J 133 HIS cc_start: 0.8615 (OUTLIER) cc_final: 0.8135 (m-70) REVERT: P 4 PHE cc_start: 0.7550 (t80) cc_final: 0.7085 (t80) REVERT: P 17 ARG cc_start: 0.6052 (OUTLIER) cc_final: 0.5702 (mpp80) REVERT: P 53 LYS cc_start: 0.8367 (OUTLIER) cc_final: 0.8162 (mtpt) REVERT: P 70 GLU cc_start: 0.7637 (tm-30) cc_final: 0.7269 (tm-30) REVERT: P 74 ASN cc_start: 0.8370 (m-40) cc_final: 0.7986 (m110) REVERT: N 77 GLN cc_start: 0.8600 (tt0) cc_final: 0.8088 (tm-30) REVERT: N 133 HIS cc_start: 0.8463 (OUTLIER) cc_final: 0.7657 (m-70) REVERT: N 169 TYR cc_start: 0.8096 (t80) cc_final: 0.7852 (t80) REVERT: R 133 HIS cc_start: 0.8642 (OUTLIER) cc_final: 0.8151 (m-70) REVERT: X 53 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8211 (ttmt) REVERT: d 4 PHE cc_start: 0.7414 (t80) cc_final: 0.7209 (t80) REVERT: d 53 LYS cc_start: 0.8722 (OUTLIER) cc_final: 0.8241 (tppt) REVERT: d 288 ASP cc_start: 0.7906 (m-30) cc_final: 0.7592 (m-30) REVERT: a 53 LYS cc_start: 0.8396 (OUTLIER) cc_final: 0.7955 (tppt) REVERT: a 70 GLU cc_start: 0.7066 (tm-30) cc_final: 0.6792 (tm-30) REVERT: a 287 MET cc_start: 0.7992 (tmt) cc_final: 0.7648 (tmm) REVERT: a 323 ARG cc_start: 0.8465 (OUTLIER) cc_final: 0.8211 (ttp80) REVERT: j 53 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8272 (ttmt) REVERT: j 291 MET cc_start: 0.7481 (mmm) cc_final: 0.7271 (mtt) REVERT: g 53 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8235 (tppt) REVERT: g 277 LYS cc_start: 0.8744 (OUTLIER) cc_final: 0.8470 (pttp) REVERT: g 288 ASP cc_start: 0.7943 (m-30) cc_final: 0.7518 (m-30) REVERT: m 53 LYS cc_start: 0.8410 (OUTLIER) cc_final: 0.7959 (tppt) REVERT: m 70 GLU cc_start: 0.7115 (tm-30) cc_final: 0.6840 (tm-30) REVERT: m 367 ASN cc_start: 0.8284 (t0) cc_final: 0.8050 (t0) REVERT: U 67 ARG cc_start: 0.8343 (OUTLIER) cc_final: 0.7724 (mmm-85) REVERT: U 134 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8711 (tp) REVERT: T 3 ILE cc_start: 0.7823 (OUTLIER) cc_final: 0.7147 (pp) REVERT: T 43 MET cc_start: 0.8373 (ptt) cc_final: 0.8113 (ptt) REVERT: T 134 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8679 (tp) REVERT: W 59 LYS cc_start: 0.8199 (OUTLIER) cc_final: 0.7836 (ptmm) REVERT: W 67 ARG cc_start: 0.8632 (OUTLIER) cc_final: 0.8024 (ttt-90) REVERT: W 116 LYS cc_start: 0.8552 (mtpp) cc_final: 0.8137 (mmtt) REVERT: W 134 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8769 (tp) REVERT: V 67 ARG cc_start: 0.8356 (OUTLIER) cc_final: 0.7601 (mmm-85) REVERT: V 134 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.8811 (tp) REVERT: Z 67 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.8048 (mmm-85) REVERT: Z 134 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8684 (tp) REVERT: Y 3 ILE cc_start: 0.8277 (OUTLIER) cc_final: 0.7264 (pp) REVERT: Y 12 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.9001 (tp) REVERT: Y 59 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.8078 (ptmm) REVERT: Y 66 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.8280 (mmt180) REVERT: Y 67 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.8308 (ttt-90) REVERT: Y 82 ASN cc_start: 0.8626 (OUTLIER) cc_final: 0.8162 (p0) REVERT: Y 103 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8779 (pp) REVERT: Y 106 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8661 (tp) REVERT: Y 139 ARG cc_start: 0.7781 (mtp-110) cc_final: 0.6577 (mtp180) REVERT: Y 143 GLU cc_start: 0.8024 (tt0) cc_final: 0.7762 (tt0) REVERT: e 3 ILE cc_start: 0.8186 (OUTLIER) cc_final: 0.7011 (pp) REVERT: e 67 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.8022 (ttt-90) REVERT: e 82 ASN cc_start: 0.8284 (OUTLIER) cc_final: 0.7942 (p0) REVERT: e 134 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8748 (tp) REVERT: e 143 GLU cc_start: 0.8058 (tt0) cc_final: 0.7782 (tt0) REVERT: b 3 ILE cc_start: 0.8313 (OUTLIER) cc_final: 0.7512 (pp) REVERT: b 15 ASP cc_start: 0.8464 (t0) cc_final: 0.7752 (t0) REVERT: b 67 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.7624 (mmm-85) REVERT: b 162 MET cc_start: 0.8871 (tmm) cc_final: 0.8619 (ttp) REVERT: k 3 ILE cc_start: 0.8320 (OUTLIER) cc_final: 0.7332 (pp) REVERT: k 67 ARG cc_start: 0.8645 (OUTLIER) cc_final: 0.8240 (ttt-90) REVERT: k 82 ASN cc_start: 0.8621 (OUTLIER) cc_final: 0.8205 (p0) REVERT: k 103 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8756 (pp) REVERT: k 106 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8639 (tp) REVERT: h 3 ILE cc_start: 0.8086 (OUTLIER) cc_final: 0.7184 (pp) REVERT: h 67 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7996 (ttt-90) REVERT: h 77 ASP cc_start: 0.7700 (t0) cc_final: 0.7379 (t0) REVERT: h 82 ASN cc_start: 0.8311 (OUTLIER) cc_final: 0.7974 (p0) REVERT: h 116 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.7951 (mtmm) REVERT: h 143 GLU cc_start: 0.8022 (tt0) cc_final: 0.7755 (tt0) REVERT: n 3 ILE cc_start: 0.8361 (OUTLIER) cc_final: 0.7570 (pp) REVERT: n 15 ASP cc_start: 0.8356 (t0) cc_final: 0.7724 (t0) REVERT: n 67 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.7635 (mmm-85) REVERT: c 3 ILE cc_start: 0.7820 (OUTLIER) cc_final: 0.7243 (pp) REVERT: c 78 GLN cc_start: 0.8211 (mp10) cc_final: 0.7866 (mp10) REVERT: c 106 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8808 (tp) REVERT: c 116 LYS cc_start: 0.8309 (mtpp) cc_final: 0.8053 (mmtt) REVERT: c 139 ARG cc_start: 0.7191 (mtp180) cc_final: 0.6638 (mtp180) REVERT: i 3 ILE cc_start: 0.7982 (OUTLIER) cc_final: 0.7145 (pp) REVERT: i 67 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.8354 (mmm-85) REVERT: i 77 ASP cc_start: 0.8069 (t0) cc_final: 0.7857 (t0) REVERT: f 3 ILE cc_start: 0.7581 (OUTLIER) cc_final: 0.6485 (pp) REVERT: f 67 ARG cc_start: 0.8472 (OUTLIER) cc_final: 0.7848 (mmm-85) REVERT: f 103 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8921 (pp) REVERT: o 3 ILE cc_start: 0.7780 (OUTLIER) cc_final: 0.7157 (pp) REVERT: o 54 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6188 (mp0) REVERT: o 67 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.7742 (mmm-85) REVERT: o 106 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8716 (tp) REVERT: o 116 LYS cc_start: 0.8275 (mtpp) cc_final: 0.8041 (mmtt) REVERT: l 3 ILE cc_start: 0.7979 (OUTLIER) cc_final: 0.7152 (pp) REVERT: l 67 ARG cc_start: 0.8585 (OUTLIER) cc_final: 0.8208 (mmm-85) REVERT: l 106 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8631 (tp) REVERT: p 3 ILE cc_start: 0.7589 (OUTLIER) cc_final: 0.6478 (pp) REVERT: p 67 ARG cc_start: 0.8455 (OUTLIER) cc_final: 0.7706 (mmm-85) REVERT: p 103 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8901 (pp) REVERT: p 106 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8607 (tp) REVERT: q 3 ILE cc_start: 0.8284 (OUTLIER) cc_final: 0.7207 (pp) REVERT: q 67 ARG cc_start: 0.8657 (OUTLIER) cc_final: 0.8190 (mmm-85) REVERT: q 103 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8849 (pp) REVERT: q 134 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.8945 (tp) REVERT: s 3 ILE cc_start: 0.8061 (OUTLIER) cc_final: 0.7279 (pp) REVERT: s 103 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8796 (pp) REVERT: s 157 ASP cc_start: 0.8165 (t0) cc_final: 0.7877 (t0) REVERT: r 3 ILE cc_start: 0.8235 (OUTLIER) cc_final: 0.7688 (pp) REVERT: r 67 ARG cc_start: 0.8472 (OUTLIER) cc_final: 0.8158 (ttt-90) REVERT: r 103 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.8750 (pp) REVERT: r 134 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.8907 (tp) REVERT: r 143 GLU cc_start: 0.7911 (tt0) cc_final: 0.7646 (tt0) REVERT: r 157 ASP cc_start: 0.8310 (t0) cc_final: 0.8015 (t0) REVERT: u 3 ILE cc_start: 0.8220 (OUTLIER) cc_final: 0.7276 (pp) REVERT: u 67 ARG cc_start: 0.8679 (OUTLIER) cc_final: 0.8048 (mmm-85) REVERT: u 103 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8858 (pp) REVERT: u 134 LEU cc_start: 0.9377 (OUTLIER) cc_final: 0.8924 (tp) REVERT: t 3 ILE cc_start: 0.8041 (OUTLIER) cc_final: 0.7210 (pp) REVERT: t 48 SER cc_start: 0.9068 (OUTLIER) cc_final: 0.8789 (p) REVERT: t 103 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8794 (pp) REVERT: t 106 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8745 (tp) REVERT: t 157 ASP cc_start: 0.8299 (t0) cc_final: 0.8009 (t0) REVERT: v 3 ILE cc_start: 0.8194 (OUTLIER) cc_final: 0.7671 (pp) REVERT: v 22 ASP cc_start: 0.7265 (m-30) cc_final: 0.6567 (m-30) REVERT: v 66 ARG cc_start: 0.8359 (OUTLIER) cc_final: 0.8036 (mmt180) REVERT: v 67 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.8167 (ttp80) REVERT: v 103 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8782 (pp) REVERT: v 134 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.8973 (tp) REVERT: v 157 ASP cc_start: 0.8259 (t0) cc_final: 0.7979 (t0) outliers start: 1012 outliers final: 688 residues processed: 2563 average time/residue: 0.8822 time to fit residues: 3922.8525 Evaluate side-chains 2558 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 808 poor density : 1750 time to evaluate : 8.580 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 121 PHE Chi-restraints excluded: chain A residue 133 HIS Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 233 SER Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 269 ASN Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 67 ARG Chi-restraints excluded: chain S residue 102 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 215 TYR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 303 ASP Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 12 VAL Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 133 HIS Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 219 SER Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 249 LEU Chi-restraints excluded: chain C residue 269 ASN Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 133 HIS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 187 VAL Chi-restraints excluded: chain D residue 219 SER Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 269 ASN Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 335 GLU Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 121 PHE Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain E residue 215 TYR Chi-restraints excluded: chain E residue 219 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 269 ASN Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 357 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 133 HIS Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 219 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 240 ASP Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 269 ASN Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 362 VAL Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain G residue 12 VAL Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 161 SER Chi-restraints excluded: chain G residue 187 VAL Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 240 ASP Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 294 ILE Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 94 GLN Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 116 ASP Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 133 HIS Chi-restraints excluded: chain K residue 161 SER Chi-restraints excluded: chain K residue 219 SER Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 233 SER Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 307 THR Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 350 GLN Chi-restraints excluded: chain K residue 353 VAL Chi-restraints excluded: chain K residue 362 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 133 HIS Chi-restraints excluded: chain I residue 219 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 240 ASP Chi-restraints excluded: chain I residue 283 ARG Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 294 ILE Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain I residue 306 ILE Chi-restraints excluded: chain I residue 307 THR Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 374 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 121 PHE Chi-restraints excluded: chain O residue 215 TYR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 240 ASP Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 348 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 108 ARG Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 133 HIS Chi-restraints excluded: chain M residue 161 SER Chi-restraints excluded: chain M residue 187 VAL Chi-restraints excluded: chain M residue 219 SER Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 233 SER Chi-restraints excluded: chain M residue 240 ASP Chi-restraints excluded: chain M residue 283 ARG Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 307 THR Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 350 GLN Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 4 PHE Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 133 HIS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 240 ASP Chi-restraints excluded: chain Q residue 245 CYS Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 294 ILE Chi-restraints excluded: chain Q residue 302 VAL Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 17 ARG Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 33 PHE Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 120 ARG Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 219 SER Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 294 ILE Chi-restraints excluded: chain H residue 302 VAL Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 348 LEU Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 96 SER Chi-restraints excluded: chain L residue 133 HIS Chi-restraints excluded: chain L residue 146 LEU Chi-restraints excluded: chain L residue 187 VAL Chi-restraints excluded: chain L residue 219 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 233 SER Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 PHE Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 96 SER Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 ARG Chi-restraints excluded: chain J residue 133 HIS Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 259 ILE Chi-restraints excluded: chain J residue 269 ASN Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 302 VAL Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 335 GLU Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 17 ARG Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 33 PHE Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 146 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 219 SER Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 269 ASN Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 302 VAL Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 348 LEU Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 133 HIS Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 233 SER Chi-restraints excluded: chain N residue 240 ASP Chi-restraints excluded: chain N residue 264 TYR Chi-restraints excluded: chain N residue 290 VAL Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 133 HIS Chi-restraints excluded: chain R residue 155 ILE Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 286 THR Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 48 LEU Chi-restraints excluded: chain X residue 50 THR Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 133 HIS Chi-restraints excluded: chain X residue 219 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 230 THR Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 240 ASP Chi-restraints excluded: chain X residue 269 ASN Chi-restraints excluded: chain X residue 302 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 12 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 96 SER Chi-restraints excluded: chain d residue 102 ILE Chi-restraints excluded: chain d residue 133 HIS Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 180 MET Chi-restraints excluded: chain d residue 219 SER Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 240 ASP Chi-restraints excluded: chain d residue 269 ASN Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 96 SER Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 133 HIS Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 240 ASP Chi-restraints excluded: chain a residue 245 CYS Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 323 ARG Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 362 VAL Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 48 LEU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 133 HIS Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 186 GLN Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 220 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 249 LEU Chi-restraints excluded: chain j residue 269 ASN Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 304 ARG Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 12 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 50 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 96 SER Chi-restraints excluded: chain g residue 102 ILE Chi-restraints excluded: chain g residue 133 HIS Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 180 MET Chi-restraints excluded: chain g residue 187 VAL Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 220 SER Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 240 ASP Chi-restraints excluded: chain g residue 269 ASN Chi-restraints excluded: chain g residue 277 LYS Chi-restraints excluded: chain g residue 283 ARG Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 133 HIS Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 240 ASP Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 303 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 70 LEU Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 102 THR Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 134 LEU Chi-restraints excluded: chain U residue 135 GLU Chi-restraints excluded: chain U residue 166 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 6 THR Chi-restraints excluded: chain T residue 8 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 25 SER Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 62 THR Chi-restraints excluded: chain T residue 67 ARG Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 165 ASP Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 62 THR Chi-restraints excluded: chain W residue 67 ARG Chi-restraints excluded: chain W residue 102 THR Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 8 THR Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 25 SER Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 48 SER Chi-restraints excluded: chain V residue 49 ILE Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 67 ARG Chi-restraints excluded: chain V residue 102 THR Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 135 GLU Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 25 SER Chi-restraints excluded: chain Z residue 33 VAL Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Z residue 144 ILE Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 8 THR Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 67 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 102 THR Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 162 MET Chi-restraints excluded: chain Y residue 164 ASN Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 8 THR Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 67 ARG Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 82 ASN Chi-restraints excluded: chain e residue 102 THR Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 134 LEU Chi-restraints excluded: chain e residue 162 MET Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 47 VAL Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 67 ARG Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 164 ASN Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 8 THR Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 67 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 102 THR Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 162 MET Chi-restraints excluded: chain k residue 164 ASN Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 9 ASN Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 67 ARG Chi-restraints excluded: chain h residue 75 LEU Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 102 THR Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain h residue 162 MET Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 12 LEU Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 67 ARG Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 164 ASN Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 5 GLN Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 54 GLU Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 109 GLU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 12 LEU Chi-restraints excluded: chain f residue 25 SER Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 43 MET Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 62 THR Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 134 LEU Chi-restraints excluded: chain f residue 159 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 54 GLU Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 67 ARG Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 109 GLU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 164 ASN Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 6 THR Chi-restraints excluded: chain l residue 12 LEU Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 67 ARG Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 106 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain l residue 116 LYS Chi-restraints excluded: chain l residue 165 ASP Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 6 THR Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 12 LEU Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 37 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 62 THR Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 109 GLU Chi-restraints excluded: chain p residue 159 LEU Chi-restraints excluded: chain p residue 162 MET Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 8 THR Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 62 THR Chi-restraints excluded: chain q residue 67 ARG Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 134 LEU Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 162 MET Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 8 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 75 LEU Chi-restraints excluded: chain s residue 82 ASN Chi-restraints excluded: chain s residue 96 SER Chi-restraints excluded: chain s residue 100 VAL Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 106 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 116 LYS Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 12 LEU Chi-restraints excluded: chain r residue 17 VAL Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 67 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 106 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain r residue 162 MET Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 8 THR Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 62 THR Chi-restraints excluded: chain u residue 67 ARG Chi-restraints excluded: chain u residue 75 LEU Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 12 LEU Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 48 SER Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 100 VAL Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 106 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain t residue 134 LEU Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 67 ARG Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 134 LEU Chi-restraints excluded: chain v residue 162 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1208 optimal weight: 1.9990 chunk 141 optimal weight: 0.9980 chunk 714 optimal weight: 3.9990 chunk 915 optimal weight: 2.9990 chunk 709 optimal weight: 0.9980 chunk 1055 optimal weight: 5.9990 chunk 700 optimal weight: 7.9990 chunk 1249 optimal weight: 0.6980 chunk 781 optimal weight: 7.9990 chunk 761 optimal weight: 3.9990 chunk 576 optimal weight: 2.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 328 GLN B 11 ASN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 GLN ** E 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 328 GLN ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 328 GLN d 186 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 193 ASN ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 328 GLN j 137 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 328 GLN ** g 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 328 GLN ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 164 ASN e 37 GLN ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 9 ASN ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8147 moved from start: 0.5241 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 101568 Z= 0.199 Angle : 0.665 10.887 138120 Z= 0.343 Chirality : 0.045 0.218 15648 Planarity : 0.004 0.052 18216 Dihedral : 8.041 87.828 14610 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 14.71 Ramachandran Plot: Outliers : 1.61 % Allowed : 10.62 % Favored : 87.77 % Rotamer: Outliers : 8.02 % Allowed : 22.28 % Favored : 69.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.07), residues: 13128 helix: 1.14 (0.09), residues: 3408 sheet: -2.82 (0.09), residues: 2448 loop : -2.26 (0.07), residues: 7272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 188 HIS 0.003 0.001 HIS g 5 PHE 0.018 0.001 PHE J 33 TYR 0.021 0.002 TYR Q 66 ARG 0.007 0.001 ARG u 104 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2783 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 820 poor density : 1963 time to evaluate : 8.630 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: A 53 LYS cc_start: 0.8370 (OUTLIER) cc_final: 0.7905 (mttt) REVERT: A 287 MET cc_start: 0.7769 (tmt) cc_final: 0.7457 (tmt) REVERT: A 335 GLU cc_start: 0.7761 (tt0) cc_final: 0.7377 (tt0) REVERT: S 12 LEU cc_start: 0.9367 (OUTLIER) cc_final: 0.9152 (tp) REVERT: S 67 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7782 (ttt-90) REVERT: S 116 LYS cc_start: 0.8443 (mtpp) cc_final: 0.8190 (mmtt) REVERT: S 134 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8707 (tp) REVERT: B 53 LYS cc_start: 0.8466 (OUTLIER) cc_final: 0.8069 (mttt) REVERT: B 133 HIS cc_start: 0.8338 (OUTLIER) cc_final: 0.7940 (m-70) REVERT: B 215 TYR cc_start: 0.7970 (OUTLIER) cc_final: 0.7322 (m-10) REVERT: B 353 VAL cc_start: 0.8922 (OUTLIER) cc_final: 0.8689 (p) REVERT: B 384 ASP cc_start: 0.7105 (t0) cc_final: 0.6875 (t70) REVERT: C 53 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8196 (mttt) REVERT: C 74 ASN cc_start: 0.8300 (m110) cc_final: 0.8016 (m-40) REVERT: C 143 MET cc_start: 0.7807 (OUTLIER) cc_final: 0.7528 (mtt) REVERT: C 373 GLU cc_start: 0.8219 (tp30) cc_final: 0.7644 (tp30) REVERT: C 384 ASP cc_start: 0.7022 (t0) cc_final: 0.6816 (t0) REVERT: D 53 LYS cc_start: 0.8365 (OUTLIER) cc_final: 0.7867 (mttt) REVERT: D 70 GLU cc_start: 0.7559 (tm-30) cc_final: 0.7043 (tm-30) REVERT: D 74 ASN cc_start: 0.8306 (m-40) cc_final: 0.7838 (m110) REVERT: D 203 TYR cc_start: 0.8936 (m-80) cc_final: 0.8680 (m-80) REVERT: D 287 MET cc_start: 0.7755 (tmt) cc_final: 0.7413 (tmt) REVERT: E 53 LYS cc_start: 0.8467 (OUTLIER) cc_final: 0.8047 (mttt) REVERT: E 133 HIS cc_start: 0.8317 (OUTLIER) cc_final: 0.7924 (m-70) REVERT: E 215 TYR cc_start: 0.7970 (OUTLIER) cc_final: 0.7258 (m-10) REVERT: E 353 VAL cc_start: 0.8962 (OUTLIER) cc_final: 0.8652 (m) REVERT: F 53 LYS cc_start: 0.8671 (OUTLIER) cc_final: 0.8326 (mttt) REVERT: F 74 ASN cc_start: 0.8350 (m-40) cc_final: 0.7990 (m-40) REVERT: F 137 GLN cc_start: 0.8191 (tm-30) cc_final: 0.7980 (tp40) REVERT: F 335 GLU cc_start: 0.7720 (tt0) cc_final: 0.7444 (tt0) REVERT: F 384 ASP cc_start: 0.6911 (t0) cc_final: 0.6674 (t0) REVERT: G 53 LYS cc_start: 0.8456 (OUTLIER) cc_final: 0.8103 (ttmt) REVERT: G 74 ASN cc_start: 0.8260 (m-40) cc_final: 0.7852 (m-40) REVERT: G 287 MET cc_start: 0.8220 (tmm) cc_final: 0.7902 (tmm) REVERT: G 304 ARG cc_start: 0.8071 (OUTLIER) cc_final: 0.7804 (ptm160) REVERT: G 335 GLU cc_start: 0.7979 (tt0) cc_final: 0.7607 (tt0) REVERT: K 116 ASP cc_start: 0.8305 (OUTLIER) cc_final: 0.8064 (m-30) REVERT: K 169 TYR cc_start: 0.8113 (t80) cc_final: 0.7832 (t80) REVERT: I 31 ASP cc_start: 0.8238 (t0) cc_final: 0.8019 (t0) REVERT: I 53 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8115 (mtpt) REVERT: I 70 GLU cc_start: 0.7482 (tm-30) cc_final: 0.6224 (tm-30) REVERT: I 74 ASN cc_start: 0.8243 (m-40) cc_final: 0.7790 (m110) REVERT: I 133 HIS cc_start: 0.8221 (OUTLIER) cc_final: 0.6909 (m-70) REVERT: I 335 GLU cc_start: 0.7833 (tt0) cc_final: 0.7607 (tt0) REVERT: O 53 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.8100 (ttmt) REVERT: O 74 ASN cc_start: 0.8297 (m-40) cc_final: 0.7877 (m-40) REVERT: O 163 ASP cc_start: 0.8003 (t70) cc_final: 0.7749 (t0) REVERT: O 335 GLU cc_start: 0.7899 (tt0) cc_final: 0.7545 (tt0) REVERT: Q 53 LYS cc_start: 0.8603 (OUTLIER) cc_final: 0.8139 (mttt) REVERT: Q 74 ASN cc_start: 0.8251 (m-40) cc_final: 0.7833 (m110) REVERT: Q 287 MET cc_start: 0.8033 (tmt) cc_final: 0.7756 (tmt) REVERT: Q 335 GLU cc_start: 0.7902 (tt0) cc_final: 0.7627 (tt0) REVERT: H 4 PHE cc_start: 0.7491 (t80) cc_final: 0.7098 (t80) REVERT: H 17 ARG cc_start: 0.6133 (OUTLIER) cc_final: 0.5752 (mpp80) REVERT: H 53 LYS cc_start: 0.8215 (OUTLIER) cc_final: 0.7945 (mtpt) REVERT: H 70 GLU cc_start: 0.7510 (tm-30) cc_final: 0.7224 (tm-30) REVERT: H 74 ASN cc_start: 0.8481 (m-40) cc_final: 0.8070 (m-40) REVERT: H 94 GLN cc_start: 0.8511 (tp-100) cc_final: 0.8295 (tp40) REVERT: H 321 PHE cc_start: 0.8227 (m-80) cc_final: 0.8019 (m-80) REVERT: H 322 MET cc_start: 0.8131 (tpp) cc_final: 0.7712 (tpp) REVERT: L 77 GLN cc_start: 0.8357 (tt0) cc_final: 0.8059 (tm-30) REVERT: L 89 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7291 (pm20) REVERT: L 348 LEU cc_start: 0.8800 (mt) cc_final: 0.8239 (mt) REVERT: J 77 GLN cc_start: 0.8351 (tm-30) cc_final: 0.7891 (tm-30) REVERT: J 353 VAL cc_start: 0.8912 (p) cc_final: 0.8674 (m) REVERT: P 4 PHE cc_start: 0.7482 (t80) cc_final: 0.7071 (t80) REVERT: P 17 ARG cc_start: 0.6046 (OUTLIER) cc_final: 0.5709 (mpp80) REVERT: P 53 LYS cc_start: 0.8295 (OUTLIER) cc_final: 0.8053 (mtpt) REVERT: P 70 GLU cc_start: 0.7477 (tm-30) cc_final: 0.7078 (tm-30) REVERT: P 74 ASN cc_start: 0.8304 (m-40) cc_final: 0.7829 (m110) REVERT: P 94 GLN cc_start: 0.8490 (tp-100) cc_final: 0.8210 (tp40) REVERT: P 215 TYR cc_start: 0.8390 (OUTLIER) cc_final: 0.7143 (m-10) REVERT: P 321 PHE cc_start: 0.8224 (m-80) cc_final: 0.7994 (m-80) REVERT: P 322 MET cc_start: 0.8055 (tpp) cc_final: 0.7673 (tpp) REVERT: N 77 GLN cc_start: 0.8393 (tt0) cc_final: 0.8069 (tm-30) REVERT: N 133 HIS cc_start: 0.8404 (OUTLIER) cc_final: 0.7535 (m-70) REVERT: N 169 TYR cc_start: 0.7878 (t80) cc_final: 0.7575 (t80) REVERT: R 133 HIS cc_start: 0.8476 (OUTLIER) cc_final: 0.8045 (m-70) REVERT: R 353 VAL cc_start: 0.8915 (p) cc_final: 0.8627 (m) REVERT: X 53 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8145 (ttmt) REVERT: X 215 TYR cc_start: 0.8082 (OUTLIER) cc_final: 0.7579 (m-10) REVERT: X 291 MET cc_start: 0.7059 (mmm) cc_final: 0.6726 (mmt) REVERT: X 322 MET cc_start: 0.7964 (tpp) cc_final: 0.7736 (mtp) REVERT: d 53 LYS cc_start: 0.8617 (OUTLIER) cc_final: 0.7936 (tppt) REVERT: d 122 ASN cc_start: 0.8166 (t0) cc_final: 0.7688 (t0) REVERT: d 288 ASP cc_start: 0.7758 (m-30) cc_final: 0.7414 (m-30) REVERT: a 53 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.7881 (tppt) REVERT: a 70 GLU cc_start: 0.7122 (tm-30) cc_final: 0.6859 (tm-30) REVERT: a 215 TYR cc_start: 0.7980 (OUTLIER) cc_final: 0.7258 (m-10) REVERT: a 287 MET cc_start: 0.7831 (tmt) cc_final: 0.7596 (tmm) REVERT: j 53 LYS cc_start: 0.8449 (OUTLIER) cc_final: 0.8183 (ttmt) REVERT: j 137 GLN cc_start: 0.8263 (OUTLIER) cc_final: 0.7731 (tp40) REVERT: j 215 TYR cc_start: 0.8088 (OUTLIER) cc_final: 0.7608 (m-10) REVERT: j 304 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8144 (ptm160) REVERT: g 53 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.7920 (tppt) REVERT: g 120 ARG cc_start: 0.8317 (mmt90) cc_final: 0.7202 (mpt180) REVERT: g 188 TRP cc_start: 0.8024 (t-100) cc_final: 0.7789 (t-100) REVERT: g 283 ARG cc_start: 0.7922 (tpt-90) cc_final: 0.7580 (mmm-85) REVERT: g 288 ASP cc_start: 0.7754 (m-30) cc_final: 0.7378 (m-30) REVERT: m 4 PHE cc_start: 0.7605 (t80) cc_final: 0.7304 (t80) REVERT: m 53 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.7893 (tppt) REVERT: m 70 GLU cc_start: 0.7161 (tm-30) cc_final: 0.6867 (tm-30) REVERT: m 215 TYR cc_start: 0.8018 (OUTLIER) cc_final: 0.7202 (m-10) REVERT: m 367 ASN cc_start: 0.8275 (t0) cc_final: 0.7962 (t0) REVERT: U 67 ARG cc_start: 0.7927 (OUTLIER) cc_final: 0.7324 (mmm-85) REVERT: U 134 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8716 (tp) REVERT: T 3 ILE cc_start: 0.7693 (OUTLIER) cc_final: 0.7220 (pp) REVERT: T 134 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8718 (tp) REVERT: W 12 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9194 (tp) REVERT: W 67 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.7755 (ttt-90) REVERT: W 116 LYS cc_start: 0.8490 (mtpp) cc_final: 0.8177 (mmtt) REVERT: W 134 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8755 (tp) REVERT: V 67 ARG cc_start: 0.7912 (OUTLIER) cc_final: 0.7074 (mmm-85) REVERT: V 134 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8801 (tp) REVERT: Z 56 MET cc_start: 0.8717 (mtm) cc_final: 0.8502 (mtp) REVERT: Z 134 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8710 (tp) REVERT: Y 3 ILE cc_start: 0.8233 (OUTLIER) cc_final: 0.7238 (pp) REVERT: Y 12 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8847 (tp) REVERT: Y 59 LYS cc_start: 0.8336 (OUTLIER) cc_final: 0.8095 (ptmm) REVERT: Y 66 ARG cc_start: 0.8243 (OUTLIER) cc_final: 0.7877 (mmt180) REVERT: Y 67 ARG cc_start: 0.8254 (OUTLIER) cc_final: 0.7889 (ttt-90) REVERT: Y 82 ASN cc_start: 0.8263 (OUTLIER) cc_final: 0.7895 (p0) REVERT: Y 103 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8798 (pp) REVERT: Y 104 ARG cc_start: 0.8055 (ttm-80) cc_final: 0.7804 (ttt90) REVERT: Y 139 ARG cc_start: 0.7592 (mtp-110) cc_final: 0.7181 (mtp180) REVERT: e 3 ILE cc_start: 0.8083 (OUTLIER) cc_final: 0.6856 (pp) REVERT: e 12 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8933 (tp) REVERT: e 67 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.7742 (ttt-90) REVERT: e 82 ASN cc_start: 0.7949 (OUTLIER) cc_final: 0.7700 (p0) REVERT: e 103 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8865 (pp) REVERT: e 106 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8589 (tp) REVERT: e 134 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8872 (tp) REVERT: e 143 GLU cc_start: 0.7879 (tt0) cc_final: 0.7609 (tt0) REVERT: e 162 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8619 (ttp) REVERT: b 3 ILE cc_start: 0.8214 (OUTLIER) cc_final: 0.7322 (pp) REVERT: b 67 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7747 (ttt-90) REVERT: b 106 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8536 (tp) REVERT: b 114 ASP cc_start: 0.7331 (m-30) cc_final: 0.7108 (m-30) REVERT: b 134 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8791 (tp) REVERT: b 164 ASN cc_start: 0.7546 (OUTLIER) cc_final: 0.6969 (m110) REVERT: k 3 ILE cc_start: 0.8145 (OUTLIER) cc_final: 0.7191 (pp) REVERT: k 67 ARG cc_start: 0.8441 (OUTLIER) cc_final: 0.7968 (ttt-90) REVERT: k 82 ASN cc_start: 0.8371 (OUTLIER) cc_final: 0.8098 (p0) REVERT: k 103 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8641 (pp) REVERT: h 3 ILE cc_start: 0.7900 (OUTLIER) cc_final: 0.7058 (pp) REVERT: h 12 LEU cc_start: 0.9154 (OUTLIER) cc_final: 0.8901 (tp) REVERT: h 67 ARG cc_start: 0.8160 (OUTLIER) cc_final: 0.7747 (ttt-90) REVERT: h 82 ASN cc_start: 0.7974 (OUTLIER) cc_final: 0.7755 (p0) REVERT: h 103 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8832 (pp) REVERT: h 106 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8703 (tp) REVERT: h 116 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7806 (mtmm) REVERT: h 143 GLU cc_start: 0.7853 (tt0) cc_final: 0.7604 (tt0) REVERT: h 162 MET cc_start: 0.8881 (OUTLIER) cc_final: 0.8602 (ttp) REVERT: n 3 ILE cc_start: 0.8212 (OUTLIER) cc_final: 0.7283 (pp) REVERT: n 15 ASP cc_start: 0.8377 (t0) cc_final: 0.7739 (t0) REVERT: n 67 ARG cc_start: 0.8285 (OUTLIER) cc_final: 0.7357 (mmm-85) REVERT: n 106 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8552 (tp) REVERT: n 134 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8808 (tp) REVERT: n 164 ASN cc_start: 0.7572 (OUTLIER) cc_final: 0.6995 (m110) REVERT: c 3 ILE cc_start: 0.8099 (OUTLIER) cc_final: 0.7364 (pp) REVERT: c 36 GLU cc_start: 0.7189 (tt0) cc_final: 0.6766 (tt0) REVERT: c 54 GLU cc_start: 0.6961 (OUTLIER) cc_final: 0.6319 (mp0) REVERT: c 78 GLN cc_start: 0.7760 (mp10) cc_final: 0.7366 (mp10) REVERT: c 106 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8523 (tp) REVERT: c 139 ARG cc_start: 0.6986 (mtp180) cc_final: 0.6596 (mtp180) REVERT: i 3 ILE cc_start: 0.8039 (OUTLIER) cc_final: 0.7582 (pp) REVERT: i 67 ARG cc_start: 0.8358 (OUTLIER) cc_final: 0.8009 (mmm-85) REVERT: f 3 ILE cc_start: 0.7660 (OUTLIER) cc_final: 0.6560 (pp) REVERT: f 9 ASN cc_start: 0.8303 (m110) cc_final: 0.8075 (m110) REVERT: f 67 ARG cc_start: 0.8149 (OUTLIER) cc_final: 0.7481 (mmm-85) REVERT: f 103 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8799 (pp) REVERT: f 106 LEU cc_start: 0.8726 (OUTLIER) cc_final: 0.8382 (tp) REVERT: f 166 LEU cc_start: 0.7772 (OUTLIER) cc_final: 0.7439 (mt) REVERT: o 3 ILE cc_start: 0.7927 (OUTLIER) cc_final: 0.7296 (pp) REVERT: o 67 ARG cc_start: 0.8238 (OUTLIER) cc_final: 0.7808 (ttp80) REVERT: o 106 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8538 (tp) REVERT: l 3 ILE cc_start: 0.7931 (OUTLIER) cc_final: 0.7466 (pp) REVERT: l 67 ARG cc_start: 0.8326 (OUTLIER) cc_final: 0.7632 (mmm-85) REVERT: p 3 ILE cc_start: 0.7558 (OUTLIER) cc_final: 0.6505 (pp) REVERT: p 36 GLU cc_start: 0.7539 (tt0) cc_final: 0.7289 (tt0) REVERT: p 67 ARG cc_start: 0.8144 (OUTLIER) cc_final: 0.7328 (mmm-85) REVERT: p 103 LEU cc_start: 0.9181 (OUTLIER) cc_final: 0.8773 (pp) REVERT: p 106 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8395 (tp) REVERT: p 143 GLU cc_start: 0.7869 (tt0) cc_final: 0.7656 (tt0) REVERT: p 157 ASP cc_start: 0.8211 (t0) cc_final: 0.7933 (t0) REVERT: q 3 ILE cc_start: 0.8169 (OUTLIER) cc_final: 0.7316 (pp) REVERT: q 67 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.8039 (mmm-85) REVERT: q 139 ARG cc_start: 0.8212 (ttm-80) cc_final: 0.7622 (mtp180) REVERT: s 3 ILE cc_start: 0.7904 (OUTLIER) cc_final: 0.6897 (pp) REVERT: r 3 ILE cc_start: 0.7979 (OUTLIER) cc_final: 0.7579 (pp) REVERT: r 66 ARG cc_start: 0.7922 (OUTLIER) cc_final: 0.7092 (mmt180) REVERT: r 67 ARG cc_start: 0.8172 (OUTLIER) cc_final: 0.7796 (ttt-90) REVERT: r 103 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8648 (pp) REVERT: r 134 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8807 (tp) REVERT: u 3 ILE cc_start: 0.8022 (OUTLIER) cc_final: 0.7053 (pp) REVERT: u 134 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.8788 (tp) REVERT: u 141 VAL cc_start: 0.9034 (t) cc_final: 0.8791 (p) REVERT: t 3 ILE cc_start: 0.7929 (OUTLIER) cc_final: 0.6877 (pp) REVERT: t 103 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8617 (pp) REVERT: t 157 ASP cc_start: 0.8247 (t0) cc_final: 0.7923 (t0) REVERT: t 163 ARG cc_start: 0.7502 (ttm110) cc_final: 0.7148 (mtt90) REVERT: v 3 ILE cc_start: 0.7963 (OUTLIER) cc_final: 0.7513 (pp) REVERT: v 66 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7812 (mmp80) REVERT: v 67 ARG cc_start: 0.8056 (OUTLIER) cc_final: 0.7132 (tmm-80) REVERT: v 103 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8709 (pp) REVERT: v 106 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8592 (tp) REVERT: v 134 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.8960 (tp) outliers start: 820 outliers final: 567 residues processed: 2550 average time/residue: 0.9073 time to fit residues: 3972.4796 Evaluate side-chains 2515 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 694 poor density : 1821 time to evaluate : 8.436 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 121 PHE Chi-restraints excluded: chain A residue 133 HIS Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 67 ARG Chi-restraints excluded: chain S residue 102 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 215 TYR Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 269 ASN Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 33 PHE Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 219 SER Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 249 LEU Chi-restraints excluded: chain C residue 269 ASN Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 133 HIS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 186 GLN Chi-restraints excluded: chain D residue 219 SER Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 269 ASN Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 348 LEU Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 215 TYR Chi-restraints excluded: chain E residue 219 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 269 ASN Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 357 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 33 PHE Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 219 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 269 ASN Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain G residue 12 VAL Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 121 PHE Chi-restraints excluded: chain G residue 215 TYR Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 240 ASP Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 294 ILE Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 304 ARG Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 116 ASP Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 161 SER Chi-restraints excluded: chain K residue 219 SER Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 233 SER Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 307 THR Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain K residue 350 GLN Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 14 ILE Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 133 HIS Chi-restraints excluded: chain I residue 219 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 240 ASP Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain I residue 307 THR Chi-restraints excluded: chain I residue 332 ILE Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 121 PHE Chi-restraints excluded: chain O residue 215 TYR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 240 ASP Chi-restraints excluded: chain O residue 294 ILE Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 219 SER Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 233 SER Chi-restraints excluded: chain M residue 283 ARG Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 307 THR Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 342 LEU Chi-restraints excluded: chain M residue 350 GLN Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 4 PHE Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 33 PHE Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 240 ASP Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 302 VAL Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 332 ILE Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 17 ARG Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 33 PHE Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 219 SER Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 294 ILE Chi-restraints excluded: chain H residue 302 VAL Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 348 LEU Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 96 SER Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 120 ARG Chi-restraints excluded: chain L residue 219 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 233 SER Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 PHE Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 ARG Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 17 ARG Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 33 PHE Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 146 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 161 SER Chi-restraints excluded: chain P residue 215 TYR Chi-restraints excluded: chain P residue 219 SER Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 302 VAL Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 348 LEU Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 33 PHE Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 120 ARG Chi-restraints excluded: chain N residue 133 HIS Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 233 SER Chi-restraints excluded: chain N residue 240 ASP Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 133 HIS Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 33 PHE Chi-restraints excluded: chain X residue 48 LEU Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 215 TYR Chi-restraints excluded: chain X residue 219 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 240 ASP Chi-restraints excluded: chain X residue 269 ASN Chi-restraints excluded: chain X residue 294 ILE Chi-restraints excluded: chain X residue 302 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 12 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 96 SER Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 180 MET Chi-restraints excluded: chain d residue 186 GLN Chi-restraints excluded: chain d residue 219 SER Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 294 ILE Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 133 HIS Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 215 TYR Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 240 ASP Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 33 PHE Chi-restraints excluded: chain j residue 48 LEU Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 133 HIS Chi-restraints excluded: chain j residue 137 GLN Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 186 GLN Chi-restraints excluded: chain j residue 215 TYR Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 304 ARG Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 12 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 96 SER Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 180 MET Chi-restraints excluded: chain g residue 186 GLN Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 133 HIS Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 215 TYR Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 240 ASP Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 303 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 102 THR Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 134 LEU Chi-restraints excluded: chain U residue 135 GLU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 6 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 25 SER Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 62 THR Chi-restraints excluded: chain T residue 67 ARG Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 62 THR Chi-restraints excluded: chain W residue 67 ARG Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 25 SER Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 48 SER Chi-restraints excluded: chain V residue 49 ILE Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 67 ARG Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 102 THR Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 135 GLU Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 25 SER Chi-restraints excluded: chain Z residue 33 VAL Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 100 VAL Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 67 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 102 THR Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 162 MET Chi-restraints excluded: chain Y residue 164 ASN Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 8 THR Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 67 ARG Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 82 ASN Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 134 LEU Chi-restraints excluded: chain e residue 162 MET Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 47 VAL Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 67 ARG Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 164 ASN Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 67 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 102 THR Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 162 MET Chi-restraints excluded: chain k residue 164 ASN Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 67 ARG Chi-restraints excluded: chain h residue 75 LEU Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain h residue 162 MET Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 67 ARG Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 164 ASN Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 5 GLN Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 54 GLU Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 109 GLU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 62 THR Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 159 LEU Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 67 ARG Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 109 GLU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 164 ASN Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 67 ARG Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 37 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 62 THR Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 109 GLU Chi-restraints excluded: chain p residue 159 LEU Chi-restraints excluded: chain p residue 162 MET Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 62 THR Chi-restraints excluded: chain q residue 67 ARG Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 102 THR Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 37 GLN Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 75 LEU Chi-restraints excluded: chain s residue 96 SER Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 116 LYS Chi-restraints excluded: chain s residue 134 LEU Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 17 VAL Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 66 ARG Chi-restraints excluded: chain r residue 67 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain r residue 162 MET Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 62 THR Chi-restraints excluded: chain u residue 67 ARG Chi-restraints excluded: chain u residue 75 LEU Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 37 GLN Chi-restraints excluded: chain t residue 49 ILE Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain t residue 119 GLU Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 67 ARG Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 134 LEU Chi-restraints excluded: chain v residue 162 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 772 optimal weight: 9.9990 chunk 498 optimal weight: 10.0000 chunk 746 optimal weight: 9.9990 chunk 376 optimal weight: 0.8980 chunk 245 optimal weight: 20.0000 chunk 242 optimal weight: 5.9990 chunk 794 optimal weight: 3.9990 chunk 851 optimal weight: 9.9990 chunk 617 optimal weight: 5.9990 chunk 116 optimal weight: 3.9990 chunk 981 optimal weight: 8.9990 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 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 11 ASN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 11 ASN C 74 ASN ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 186 GLN ** K 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN g 186 GLN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 164 ASN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 9 ASN ** Y 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 9 ASN ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 63 ASN ** l 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8213 moved from start: 0.5371 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 101568 Z= 0.387 Angle : 0.746 13.167 138120 Z= 0.386 Chirality : 0.048 0.341 15648 Planarity : 0.005 0.053 18216 Dihedral : 8.016 86.869 14584 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 1.58 % Allowed : 13.03 % Favored : 85.38 % Rotamer: Outliers : 8.41 % Allowed : 22.51 % Favored : 69.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.28 (0.07), residues: 13128 helix: 0.90 (0.09), residues: 3408 sheet: -2.89 (0.09), residues: 2520 loop : -2.26 (0.07), residues: 7200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP d 188 HIS 0.004 0.001 HIS g 5 PHE 0.022 0.002 PHE M 33 TYR 0.026 0.003 TYR m 169 ARG 0.009 0.001 ARG u 104 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2718 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 860 poor density : 1858 time to evaluate : 8.480 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 53 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.7902 (mttt) REVERT: A 203 TYR cc_start: 0.8931 (m-80) cc_final: 0.8673 (m-80) REVERT: A 287 MET cc_start: 0.7814 (tmt) cc_final: 0.7538 (tmt) REVERT: A 335 GLU cc_start: 0.7826 (tt0) cc_final: 0.7470 (tt0) REVERT: A 353 VAL cc_start: 0.9201 (OUTLIER) cc_final: 0.8840 (m) REVERT: S 3 ILE cc_start: 0.8467 (OUTLIER) cc_final: 0.8131 (pp) REVERT: S 51 MET cc_start: 0.8534 (mmm) cc_final: 0.8229 (mmt) REVERT: S 59 LYS cc_start: 0.8113 (OUTLIER) cc_final: 0.7768 (ptmm) REVERT: S 67 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.7984 (ttt-90) REVERT: S 116 LYS cc_start: 0.8477 (mtpp) cc_final: 0.8196 (mmtt) REVERT: S 134 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8686 (tp) REVERT: B 53 LYS cc_start: 0.8463 (OUTLIER) cc_final: 0.8015 (mttt) REVERT: B 133 HIS cc_start: 0.8481 (OUTLIER) cc_final: 0.8150 (m-70) REVERT: B 215 TYR cc_start: 0.8026 (OUTLIER) cc_final: 0.7400 (m-10) REVERT: B 353 VAL cc_start: 0.8992 (OUTLIER) cc_final: 0.8672 (p) REVERT: B 384 ASP cc_start: 0.7169 (t0) cc_final: 0.6920 (t70) REVERT: C 53 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8260 (mttt) REVERT: C 74 ASN cc_start: 0.8416 (m-40) cc_final: 0.8074 (m-40) REVERT: C 133 HIS cc_start: 0.8482 (OUTLIER) cc_final: 0.8248 (m-70) REVERT: C 143 MET cc_start: 0.7851 (OUTLIER) cc_final: 0.7594 (mtt) REVERT: D 53 LYS cc_start: 0.8370 (OUTLIER) cc_final: 0.7901 (mttt) REVERT: D 74 ASN cc_start: 0.8311 (m-40) cc_final: 0.7895 (m-40) REVERT: D 203 TYR cc_start: 0.9036 (m-80) cc_final: 0.8736 (m-80) REVERT: D 287 MET cc_start: 0.7750 (tmt) cc_final: 0.7500 (tmt) REVERT: E 53 LYS cc_start: 0.8507 (OUTLIER) cc_final: 0.8095 (mttt) REVERT: E 133 HIS cc_start: 0.8424 (OUTLIER) cc_final: 0.8117 (m-70) REVERT: E 150 LEU cc_start: 0.9066 (tp) cc_final: 0.8702 (tp) REVERT: E 214 GLU cc_start: 0.8034 (tm-30) cc_final: 0.7814 (tm-30) REVERT: E 215 TYR cc_start: 0.8044 (OUTLIER) cc_final: 0.7040 (m-10) REVERT: E 283 ARG cc_start: 0.7762 (tpt-90) cc_final: 0.7485 (mmm-85) REVERT: E 353 VAL cc_start: 0.9029 (OUTLIER) cc_final: 0.8726 (p) REVERT: F 53 LYS cc_start: 0.8617 (OUTLIER) cc_final: 0.8336 (mttt) REVERT: F 74 ASN cc_start: 0.8317 (m-40) cc_final: 0.7937 (m-40) REVERT: F 133 HIS cc_start: 0.8491 (OUTLIER) cc_final: 0.8235 (m-70) REVERT: F 304 ARG cc_start: 0.7750 (ptm160) cc_final: 0.7347 (ptm-80) REVERT: F 335 GLU cc_start: 0.7919 (tt0) cc_final: 0.7468 (tt0) REVERT: F 384 ASP cc_start: 0.6995 (t0) cc_final: 0.6751 (t0) REVERT: G 53 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.8199 (ttmt) REVERT: G 74 ASN cc_start: 0.8175 (m-40) cc_final: 0.7927 (m-40) REVERT: G 287 MET cc_start: 0.8320 (tmm) cc_final: 0.7974 (tmm) REVERT: G 335 GLU cc_start: 0.8032 (tt0) cc_final: 0.7643 (tt0) REVERT: K 116 ASP cc_start: 0.8311 (OUTLIER) cc_final: 0.8015 (m-30) REVERT: I 53 LYS cc_start: 0.8581 (OUTLIER) cc_final: 0.7963 (mttt) REVERT: I 133 HIS cc_start: 0.8283 (OUTLIER) cc_final: 0.6994 (m-70) REVERT: I 287 MET cc_start: 0.8181 (tmt) cc_final: 0.7938 (tmt) REVERT: I 335 GLU cc_start: 0.8066 (tt0) cc_final: 0.7613 (tt0) REVERT: O 53 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8186 (ttmt) REVERT: O 74 ASN cc_start: 0.8243 (m-40) cc_final: 0.8011 (m-40) REVERT: O 133 HIS cc_start: 0.8455 (OUTLIER) cc_final: 0.8160 (m-70) REVERT: O 163 ASP cc_start: 0.8079 (t70) cc_final: 0.7782 (t0) REVERT: O 335 GLU cc_start: 0.7963 (tt0) cc_final: 0.7584 (tt0) REVERT: M 53 LYS cc_start: 0.8506 (OUTLIER) cc_final: 0.8153 (mtmt) REVERT: Q 53 LYS cc_start: 0.8651 (OUTLIER) cc_final: 0.8161 (mttt) REVERT: Q 74 ASN cc_start: 0.8272 (m-40) cc_final: 0.7861 (m110) REVERT: Q 133 HIS cc_start: 0.8349 (OUTLIER) cc_final: 0.7072 (m-70) REVERT: Q 287 MET cc_start: 0.8121 (tmt) cc_final: 0.7889 (tmt) REVERT: Q 335 GLU cc_start: 0.8148 (tt0) cc_final: 0.7677 (tt0) REVERT: H 4 PHE cc_start: 0.7537 (t80) cc_final: 0.7056 (t80) REVERT: H 17 ARG cc_start: 0.6147 (OUTLIER) cc_final: 0.5726 (mpp80) REVERT: H 53 LYS cc_start: 0.8421 (OUTLIER) cc_final: 0.8098 (mtpt) REVERT: H 70 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7308 (tm-30) REVERT: H 74 ASN cc_start: 0.8488 (m-40) cc_final: 0.8123 (m-40) REVERT: L 77 GLN cc_start: 0.8454 (tt0) cc_final: 0.8180 (tm-30) REVERT: L 89 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.7409 (pm20) REVERT: L 133 HIS cc_start: 0.8426 (OUTLIER) cc_final: 0.7594 (m-70) REVERT: L 348 LEU cc_start: 0.8939 (mt) cc_final: 0.8437 (mt) REVERT: J 133 HIS cc_start: 0.8498 (OUTLIER) cc_final: 0.8083 (m-70) REVERT: P 4 PHE cc_start: 0.7529 (t80) cc_final: 0.7031 (t80) REVERT: P 17 ARG cc_start: 0.6116 (OUTLIER) cc_final: 0.5733 (mpp80) REVERT: P 53 LYS cc_start: 0.8419 (OUTLIER) cc_final: 0.8146 (mtpt) REVERT: P 70 GLU cc_start: 0.7552 (tm-30) cc_final: 0.7190 (tm-30) REVERT: P 74 ASN cc_start: 0.8374 (m-40) cc_final: 0.7960 (m-40) REVERT: P 150 LEU cc_start: 0.9064 (tp) cc_final: 0.8843 (tt) REVERT: P 322 MET cc_start: 0.8187 (tpp) cc_final: 0.7715 (tpp) REVERT: P 335 GLU cc_start: 0.7749 (tt0) cc_final: 0.7462 (tt0) REVERT: N 77 GLN cc_start: 0.8483 (tt0) cc_final: 0.8186 (tm-30) REVERT: N 133 HIS cc_start: 0.8498 (OUTLIER) cc_final: 0.7694 (m-70) REVERT: N 169 TYR cc_start: 0.7952 (t80) cc_final: 0.7685 (t80) REVERT: N 353 VAL cc_start: 0.9108 (OUTLIER) cc_final: 0.8735 (m) REVERT: R 133 HIS cc_start: 0.8568 (OUTLIER) cc_final: 0.8257 (m-70) REVERT: X 215 TYR cc_start: 0.8177 (OUTLIER) cc_final: 0.7618 (m-10) REVERT: X 291 MET cc_start: 0.7183 (mmm) cc_final: 0.6926 (mtp) REVERT: d 53 LYS cc_start: 0.8653 (OUTLIER) cc_final: 0.8073 (tppt) REVERT: d 288 ASP cc_start: 0.7862 (m-30) cc_final: 0.7532 (m-30) REVERT: a 53 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7981 (tppt) REVERT: a 70 GLU cc_start: 0.7160 (tm-30) cc_final: 0.6884 (tm-30) REVERT: a 215 TYR cc_start: 0.8116 (OUTLIER) cc_final: 0.7267 (m-10) REVERT: j 215 TYR cc_start: 0.8223 (OUTLIER) cc_final: 0.7684 (m-10) REVERT: g 53 LYS cc_start: 0.8693 (OUTLIER) cc_final: 0.8102 (tppt) REVERT: g 288 ASP cc_start: 0.7889 (m-30) cc_final: 0.7497 (m-30) REVERT: m 53 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8023 (tppt) REVERT: m 70 GLU cc_start: 0.7229 (tm-30) cc_final: 0.6955 (tm-30) REVERT: m 367 ASN cc_start: 0.8261 (t0) cc_final: 0.7982 (t0) REVERT: U 3 ILE cc_start: 0.8097 (OUTLIER) cc_final: 0.7562 (pp) REVERT: U 67 ARG cc_start: 0.8239 (OUTLIER) cc_final: 0.7605 (mmm-85) REVERT: U 134 LEU cc_start: 0.9218 (OUTLIER) cc_final: 0.8727 (tp) REVERT: T 3 ILE cc_start: 0.7987 (OUTLIER) cc_final: 0.7619 (pp) REVERT: T 134 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8679 (tp) REVERT: W 3 ILE cc_start: 0.8426 (OUTLIER) cc_final: 0.8013 (pp) REVERT: W 59 LYS cc_start: 0.8257 (OUTLIER) cc_final: 0.7953 (ptmm) REVERT: W 67 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.7946 (ttt-90) REVERT: W 116 LYS cc_start: 0.8498 (mtpp) cc_final: 0.8122 (mmtt) REVERT: W 134 LEU cc_start: 0.9158 (OUTLIER) cc_final: 0.8787 (tp) REVERT: V 3 ILE cc_start: 0.8094 (OUTLIER) cc_final: 0.7541 (pp) REVERT: V 67 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.7379 (mmm-85) REVERT: V 134 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8821 (tp) REVERT: Z 43 MET cc_start: 0.8275 (ptt) cc_final: 0.8019 (ptt) REVERT: Z 67 ARG cc_start: 0.8458 (OUTLIER) cc_final: 0.7671 (mmm-85) REVERT: Z 134 LEU cc_start: 0.9204 (OUTLIER) cc_final: 0.8726 (tp) REVERT: Y 3 ILE cc_start: 0.8434 (OUTLIER) cc_final: 0.7564 (pp) REVERT: Y 12 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8923 (tp) REVERT: Y 59 LYS cc_start: 0.8357 (OUTLIER) cc_final: 0.8109 (ptmm) REVERT: Y 66 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.8048 (mmt180) REVERT: Y 67 ARG cc_start: 0.8478 (OUTLIER) cc_final: 0.8179 (ttt-90) REVERT: Y 82 ASN cc_start: 0.8540 (OUTLIER) cc_final: 0.8048 (p0) REVERT: Y 103 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8724 (pp) REVERT: Y 139 ARG cc_start: 0.7660 (mtp-110) cc_final: 0.7345 (mtp180) REVERT: Y 143 GLU cc_start: 0.7983 (tt0) cc_final: 0.7696 (tt0) REVERT: e 3 ILE cc_start: 0.8346 (OUTLIER) cc_final: 0.7600 (pp) REVERT: e 12 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.9099 (tp) REVERT: e 67 ARG cc_start: 0.8306 (OUTLIER) cc_final: 0.7840 (ttt-90) REVERT: e 82 ASN cc_start: 0.8116 (OUTLIER) cc_final: 0.7840 (p0) REVERT: e 106 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8694 (tp) REVERT: e 116 LYS cc_start: 0.8454 (OUTLIER) cc_final: 0.8061 (mtmm) REVERT: e 134 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8833 (tp) REVERT: e 143 GLU cc_start: 0.7842 (tt0) cc_final: 0.7588 (tt0) REVERT: b 3 ILE cc_start: 0.8568 (OUTLIER) cc_final: 0.7855 (pp) REVERT: b 15 ASP cc_start: 0.8332 (t0) cc_final: 0.7718 (t0) REVERT: b 67 ARG cc_start: 0.8336 (OUTLIER) cc_final: 0.7512 (tmm-80) REVERT: b 134 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8885 (tp) REVERT: b 164 ASN cc_start: 0.7622 (OUTLIER) cc_final: 0.7126 (m110) REVERT: k 3 ILE cc_start: 0.8409 (OUTLIER) cc_final: 0.7540 (pp) REVERT: k 59 LYS cc_start: 0.8381 (OUTLIER) cc_final: 0.8112 (ptmm) REVERT: k 67 ARG cc_start: 0.8582 (OUTLIER) cc_final: 0.8233 (ttt-90) REVERT: k 82 ASN cc_start: 0.8562 (OUTLIER) cc_final: 0.8102 (p0) REVERT: k 103 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8669 (pp) REVERT: k 139 ARG cc_start: 0.7769 (mtp-110) cc_final: 0.7509 (mtp-110) REVERT: h 3 ILE cc_start: 0.8277 (OUTLIER) cc_final: 0.7709 (pp) REVERT: h 67 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7837 (ttt-90) REVERT: h 82 ASN cc_start: 0.8069 (OUTLIER) cc_final: 0.7836 (p0) REVERT: h 106 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8822 (tp) REVERT: h 116 LYS cc_start: 0.8422 (OUTLIER) cc_final: 0.7773 (mtmm) REVERT: h 143 GLU cc_start: 0.7859 (tt0) cc_final: 0.7577 (tt0) REVERT: n 3 ILE cc_start: 0.8541 (OUTLIER) cc_final: 0.7829 (pp) REVERT: n 15 ASP cc_start: 0.8292 (t0) cc_final: 0.7821 (t0) REVERT: n 36 GLU cc_start: 0.7325 (tp30) cc_final: 0.6995 (tp30) REVERT: n 67 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7599 (mmm-85) REVERT: n 134 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8873 (tp) REVERT: n 164 ASN cc_start: 0.7603 (OUTLIER) cc_final: 0.7066 (m110) REVERT: c 3 ILE cc_start: 0.8273 (OUTLIER) cc_final: 0.7727 (pp) REVERT: c 67 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.7745 (mmm-85) REVERT: c 78 GLN cc_start: 0.7918 (mp10) cc_final: 0.7559 (mp10) REVERT: c 106 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8617 (tp) REVERT: c 139 ARG cc_start: 0.7058 (mtp180) cc_final: 0.6475 (mtp180) REVERT: i 3 ILE cc_start: 0.8386 (OUTLIER) cc_final: 0.7805 (pp) REVERT: i 63 ASN cc_start: 0.8420 (OUTLIER) cc_final: 0.8130 (p0) REVERT: i 67 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.8117 (mmm-85) REVERT: f 3 ILE cc_start: 0.7670 (OUTLIER) cc_final: 0.6630 (pp) REVERT: f 67 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.7727 (mmm-85) REVERT: f 103 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8809 (pp) REVERT: o 3 ILE cc_start: 0.8132 (OUTLIER) cc_final: 0.7348 (pp) REVERT: o 67 ARG cc_start: 0.8367 (OUTLIER) cc_final: 0.7790 (mmm-85) REVERT: o 106 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8655 (tp) REVERT: l 3 ILE cc_start: 0.8401 (OUTLIER) cc_final: 0.7867 (pp) REVERT: l 67 ARG cc_start: 0.8531 (OUTLIER) cc_final: 0.8100 (mmm-85) REVERT: p 3 ILE cc_start: 0.7661 (OUTLIER) cc_final: 0.6606 (pp) REVERT: p 67 ARG cc_start: 0.8276 (OUTLIER) cc_final: 0.7525 (mmm-85) REVERT: p 103 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.8802 (pp) REVERT: q 3 ILE cc_start: 0.8499 (OUTLIER) cc_final: 0.7538 (pp) REVERT: q 67 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.8134 (mmm-85) REVERT: s 3 ILE cc_start: 0.8137 (OUTLIER) cc_final: 0.7338 (pp) REVERT: s 157 ASP cc_start: 0.8022 (t0) cc_final: 0.7769 (t0) REVERT: r 3 ILE cc_start: 0.8236 (OUTLIER) cc_final: 0.7810 (pp) REVERT: r 66 ARG cc_start: 0.8082 (OUTLIER) cc_final: 0.7875 (mmt180) REVERT: r 67 ARG cc_start: 0.8294 (OUTLIER) cc_final: 0.7981 (ttt-90) REVERT: r 103 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8736 (pp) REVERT: r 134 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.8869 (tp) REVERT: u 3 ILE cc_start: 0.8424 (OUTLIER) cc_final: 0.7517 (pp) REVERT: u 134 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.8934 (tp) REVERT: t 3 ILE cc_start: 0.8141 (OUTLIER) cc_final: 0.7283 (pp) REVERT: v 3 ILE cc_start: 0.8317 (OUTLIER) cc_final: 0.7912 (pp) REVERT: v 66 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.8004 (mmt180) REVERT: v 67 ARG cc_start: 0.8239 (OUTLIER) cc_final: 0.7763 (tmm-80) REVERT: v 103 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8770 (pp) REVERT: v 106 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8676 (tp) REVERT: v 134 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.8970 (tp) outliers start: 860 outliers final: 639 residues processed: 2468 average time/residue: 0.9156 time to fit residues: 3925.5438 Evaluate side-chains 2556 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 765 poor density : 1791 time to evaluate : 8.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 133 HIS Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 233 SER Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 269 ASN Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 59 LYS Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 67 ARG Chi-restraints excluded: chain S residue 102 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 11 ASN Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 215 TYR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 12 VAL Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 33 PHE Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 133 HIS Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 219 SER Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 249 LEU Chi-restraints excluded: chain C residue 269 ASN Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 303 ASP Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 133 HIS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 219 SER Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 215 TYR Chi-restraints excluded: chain E residue 219 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 269 ASN Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 357 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 133 HIS Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 219 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 240 ASP Chi-restraints excluded: chain F residue 269 ASN Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 362 VAL Chi-restraints excluded: chain G residue 12 VAL Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 240 ASP Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 353 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 116 ASP Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 161 SER Chi-restraints excluded: chain K residue 219 SER Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 233 SER Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 307 THR Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 350 GLN Chi-restraints excluded: chain K residue 362 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 14 ILE Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 133 HIS Chi-restraints excluded: chain I residue 219 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 240 ASP Chi-restraints excluded: chain I residue 283 ARG Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain I residue 307 THR Chi-restraints excluded: chain I residue 353 VAL Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 374 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 12 VAL Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 133 HIS Chi-restraints excluded: chain O residue 187 VAL Chi-restraints excluded: chain O residue 215 TYR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 240 ASP Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 14 ILE Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 133 HIS Chi-restraints excluded: chain M residue 219 SER Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 233 SER Chi-restraints excluded: chain M residue 240 ASP Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 307 THR Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 350 GLN Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 14 ILE Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 33 PHE Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 133 HIS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 225 GLU Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 240 ASP Chi-restraints excluded: chain Q residue 245 CYS Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 302 VAL Chi-restraints excluded: chain Q residue 306 ILE Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 17 ARG Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 33 PHE Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 219 SER Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 294 ILE Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 348 LEU Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 96 SER Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 133 HIS Chi-restraints excluded: chain L residue 219 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 233 SER Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 PHE Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 96 SER Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 ARG Chi-restraints excluded: chain J residue 133 HIS Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 269 ASN Chi-restraints excluded: chain J residue 286 THR Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 17 ARG Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 33 PHE Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 146 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 161 SER Chi-restraints excluded: chain P residue 219 SER Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 302 VAL Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 348 LEU Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 133 HIS Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 219 SER Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 233 SER Chi-restraints excluded: chain N residue 240 ASP Chi-restraints excluded: chain N residue 264 TYR Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 133 HIS Chi-restraints excluded: chain R residue 155 ILE Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 14 ILE Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 33 PHE Chi-restraints excluded: chain X residue 48 LEU Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 133 HIS Chi-restraints excluded: chain X residue 215 TYR Chi-restraints excluded: chain X residue 219 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 230 THR Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 240 ASP Chi-restraints excluded: chain X residue 269 ASN Chi-restraints excluded: chain X residue 294 ILE Chi-restraints excluded: chain X residue 302 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 12 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 96 SER Chi-restraints excluded: chain d residue 146 LEU Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 180 MET Chi-restraints excluded: chain d residue 186 GLN Chi-restraints excluded: chain d residue 219 SER Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 269 ASN Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 294 ILE Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 96 SER Chi-restraints excluded: chain a residue 133 HIS Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 215 TYR Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 240 ASP Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 14 ILE Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 33 PHE Chi-restraints excluded: chain j residue 48 LEU Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 133 HIS Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 215 TYR Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 269 ASN Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 304 ARG Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 12 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 96 SER Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 180 MET Chi-restraints excluded: chain g residue 186 GLN Chi-restraints excluded: chain g residue 187 VAL Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 283 ARG Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 116 ASP Chi-restraints excluded: chain m residue 133 HIS Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 240 ASP Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 303 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 102 THR Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 134 LEU Chi-restraints excluded: chain U residue 135 GLU Chi-restraints excluded: chain U residue 166 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 6 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 25 SER Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 62 THR Chi-restraints excluded: chain T residue 67 ARG Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain T residue 165 ASP Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 62 THR Chi-restraints excluded: chain W residue 67 ARG Chi-restraints excluded: chain W residue 102 THR Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 8 THR Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 25 SER Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 48 SER Chi-restraints excluded: chain V residue 49 ILE Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 66 ARG Chi-restraints excluded: chain V residue 67 ARG Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 102 THR Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 135 GLU Chi-restraints excluded: chain V residue 165 ASP Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 25 SER Chi-restraints excluded: chain Z residue 33 VAL Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 100 VAL Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Z residue 165 ASP Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 67 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 102 THR Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 162 MET Chi-restraints excluded: chain Y residue 164 ASN Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 8 THR Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 67 ARG Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 82 ASN Chi-restraints excluded: chain e residue 102 THR Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 116 LYS Chi-restraints excluded: chain e residue 134 LEU Chi-restraints excluded: chain e residue 162 MET Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 47 VAL Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 67 ARG Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 164 ASN Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 8 THR Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 67 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 102 THR Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 162 MET Chi-restraints excluded: chain k residue 164 ASN Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 9 ASN Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 67 ARG Chi-restraints excluded: chain h residue 75 LEU Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 102 THR Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain h residue 162 MET Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 67 ARG Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 164 ASN Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 5 GLN Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 67 ARG Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 109 GLU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 63 ASN Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 82 ASN Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 37 GLN Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 62 THR Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 159 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 67 ARG Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 109 GLU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 54 GLU Chi-restraints excluded: chain l residue 57 GLU Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 67 ARG Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 37 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 62 THR Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 75 LEU Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 109 GLU Chi-restraints excluded: chain p residue 116 LYS Chi-restraints excluded: chain p residue 159 LEU Chi-restraints excluded: chain p residue 162 MET Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 62 THR Chi-restraints excluded: chain q residue 67 ARG Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 37 GLN Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 75 LEU Chi-restraints excluded: chain s residue 96 SER Chi-restraints excluded: chain s residue 100 VAL Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 106 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 116 LYS Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 17 VAL Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 66 ARG Chi-restraints excluded: chain r residue 67 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 102 THR Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain r residue 162 MET Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 62 THR Chi-restraints excluded: chain u residue 67 ARG Chi-restraints excluded: chain u residue 75 LEU Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 49 ILE Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 100 VAL Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 106 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain t residue 114 ASP Chi-restraints excluded: chain t residue 134 LEU Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 67 ARG Chi-restraints excluded: chain v residue 82 ASN Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 102 THR Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 134 LEU Chi-restraints excluded: chain v residue 162 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1136 optimal weight: 5.9990 chunk 1196 optimal weight: 3.9990 chunk 1091 optimal weight: 1.9990 chunk 1164 optimal weight: 2.9990 chunk 700 optimal weight: 7.9990 chunk 507 optimal weight: 1.9990 chunk 914 optimal weight: 5.9990 chunk 357 optimal weight: 9.9990 chunk 1051 optimal weight: 6.9990 chunk 1100 optimal weight: 4.9990 chunk 1159 optimal weight: 0.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 350 GLN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 328 GLN ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 164 ASN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 9 ASN Y 37 GLN ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 37 GLN ** e 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 37 GLN ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.5472 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 101568 Z= 0.255 Angle : 0.687 13.147 138120 Z= 0.355 Chirality : 0.046 0.277 15648 Planarity : 0.004 0.053 18216 Dihedral : 7.841 86.425 14574 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 15.34 Ramachandran Plot: Outliers : 1.55 % Allowed : 11.14 % Favored : 87.30 % Rotamer: Outliers : 7.90 % Allowed : 22.98 % Favored : 69.12 % 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: -2.09 (0.07), residues: 13128 helix: 1.07 (0.09), residues: 3408 sheet: -2.70 (0.09), residues: 2472 loop : -2.19 (0.07), residues: 7248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP g 188 HIS 0.003 0.001 HIS g 5 PHE 0.020 0.002 PHE M 33 TYR 0.029 0.002 TYR e 142 ARG 0.008 0.001 ARG u 104 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2718 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 808 poor density : 1910 time to evaluate : 8.613 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: A 53 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.7859 (mttt) REVERT: A 203 TYR cc_start: 0.8903 (m-80) cc_final: 0.8664 (m-80) REVERT: A 287 MET cc_start: 0.7857 (tmt) cc_final: 0.7580 (tmt) REVERT: A 335 GLU cc_start: 0.7745 (tt0) cc_final: 0.7348 (tt0) REVERT: A 353 VAL cc_start: 0.9139 (OUTLIER) cc_final: 0.8786 (m) REVERT: S 3 ILE cc_start: 0.8468 (OUTLIER) cc_final: 0.8166 (pp) REVERT: S 12 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9169 (tp) REVERT: S 67 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.7843 (ttt-90) REVERT: S 134 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8723 (tp) REVERT: B 53 LYS cc_start: 0.8496 (OUTLIER) cc_final: 0.7924 (tppt) REVERT: B 133 HIS cc_start: 0.8384 (OUTLIER) cc_final: 0.8108 (m-70) REVERT: B 150 LEU cc_start: 0.9017 (tp) cc_final: 0.8671 (tp) REVERT: B 215 TYR cc_start: 0.7938 (OUTLIER) cc_final: 0.7194 (m-10) REVERT: B 353 VAL cc_start: 0.8909 (OUTLIER) cc_final: 0.8595 (m) REVERT: B 384 ASP cc_start: 0.7151 (t0) cc_final: 0.6914 (t70) REVERT: C 53 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8279 (mttt) REVERT: C 74 ASN cc_start: 0.8340 (m-40) cc_final: 0.7973 (m-40) REVERT: C 143 MET cc_start: 0.7836 (OUTLIER) cc_final: 0.7583 (mtt) REVERT: D 53 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.7916 (mttt) REVERT: D 70 GLU cc_start: 0.7605 (tm-30) cc_final: 0.7108 (tm-30) REVERT: D 74 ASN cc_start: 0.8257 (m-40) cc_final: 0.7801 (m-40) REVERT: D 203 TYR cc_start: 0.8977 (m-80) cc_final: 0.8711 (m-80) REVERT: D 287 MET cc_start: 0.7782 (tmt) cc_final: 0.7563 (tmt) REVERT: E 53 LYS cc_start: 0.8543 (OUTLIER) cc_final: 0.8146 (mtmt) REVERT: E 133 HIS cc_start: 0.8359 (OUTLIER) cc_final: 0.8046 (m-70) REVERT: E 150 LEU cc_start: 0.9024 (tp) cc_final: 0.8645 (tp) REVERT: E 215 TYR cc_start: 0.7943 (OUTLIER) cc_final: 0.7180 (m-10) REVERT: E 283 ARG cc_start: 0.7741 (tpt-90) cc_final: 0.7455 (mmm-85) REVERT: E 353 VAL cc_start: 0.8961 (OUTLIER) cc_final: 0.8652 (m) REVERT: F 53 LYS cc_start: 0.8610 (OUTLIER) cc_final: 0.8332 (mttt) REVERT: F 74 ASN cc_start: 0.8304 (m-40) cc_final: 0.7979 (m-40) REVERT: F 335 GLU cc_start: 0.7790 (tt0) cc_final: 0.7391 (tt0) REVERT: G 53 LYS cc_start: 0.8449 (OUTLIER) cc_final: 0.8200 (ttpt) REVERT: G 74 ASN cc_start: 0.8082 (m-40) cc_final: 0.7536 (m-40) REVERT: G 287 MET cc_start: 0.8240 (tmm) cc_final: 0.7891 (tmm) REVERT: G 304 ARG cc_start: 0.8157 (OUTLIER) cc_final: 0.7853 (ptm160) REVERT: G 335 GLU cc_start: 0.8015 (tt0) cc_final: 0.7673 (tt0) REVERT: G 353 VAL cc_start: 0.9015 (OUTLIER) cc_final: 0.8675 (m) REVERT: K 116 ASP cc_start: 0.8299 (OUTLIER) cc_final: 0.8010 (m-30) REVERT: I 53 LYS cc_start: 0.8477 (OUTLIER) cc_final: 0.7926 (mttt) REVERT: I 74 ASN cc_start: 0.8248 (m-40) cc_final: 0.7830 (m110) REVERT: I 133 HIS cc_start: 0.8258 (OUTLIER) cc_final: 0.6996 (m-70) REVERT: I 283 ARG cc_start: 0.7706 (OUTLIER) cc_final: 0.7350 (mmm-85) REVERT: I 335 GLU cc_start: 0.7904 (tt0) cc_final: 0.7624 (tt0) REVERT: O 53 LYS cc_start: 0.8489 (OUTLIER) cc_final: 0.8216 (ttmt) REVERT: O 70 GLU cc_start: 0.6969 (tm-30) cc_final: 0.6608 (tm-30) REVERT: O 74 ASN cc_start: 0.8181 (m-40) cc_final: 0.7892 (m-40) REVERT: O 133 HIS cc_start: 0.8428 (OUTLIER) cc_final: 0.8061 (m-70) REVERT: O 163 ASP cc_start: 0.8027 (t70) cc_final: 0.7779 (t0) REVERT: O 335 GLU cc_start: 0.7955 (tt0) cc_final: 0.7603 (tt0) REVERT: O 353 VAL cc_start: 0.8997 (OUTLIER) cc_final: 0.8673 (m) REVERT: Q 53 LYS cc_start: 0.8519 (OUTLIER) cc_final: 0.7925 (mttt) REVERT: Q 74 ASN cc_start: 0.8222 (m-40) cc_final: 0.7822 (m110) REVERT: Q 116 ASP cc_start: 0.8468 (OUTLIER) cc_final: 0.8242 (m-30) REVERT: Q 133 HIS cc_start: 0.8337 (OUTLIER) cc_final: 0.7014 (m-70) REVERT: Q 287 MET cc_start: 0.8045 (tmt) cc_final: 0.7773 (tmt) REVERT: Q 335 GLU cc_start: 0.7998 (tt0) cc_final: 0.7681 (tt0) REVERT: H 4 PHE cc_start: 0.7471 (t80) cc_final: 0.7105 (t80) REVERT: H 17 ARG cc_start: 0.6148 (OUTLIER) cc_final: 0.5706 (mpp80) REVERT: H 53 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.8015 (mtpt) REVERT: H 70 GLU cc_start: 0.7534 (tm-30) cc_final: 0.7270 (tm-30) REVERT: H 74 ASN cc_start: 0.8478 (m-40) cc_final: 0.8093 (m-40) REVERT: H 214 GLU cc_start: 0.8044 (tm-30) cc_final: 0.7198 (tm-30) REVERT: H 215 TYR cc_start: 0.8471 (OUTLIER) cc_final: 0.7002 (m-10) REVERT: L 77 GLN cc_start: 0.8406 (tt0) cc_final: 0.8159 (tm-30) REVERT: L 89 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7365 (pm20) REVERT: L 133 HIS cc_start: 0.8349 (OUTLIER) cc_final: 0.7573 (m-70) REVERT: L 348 LEU cc_start: 0.8889 (mt) cc_final: 0.8380 (mt) REVERT: J 133 HIS cc_start: 0.8418 (OUTLIER) cc_final: 0.8025 (m-70) REVERT: P 4 PHE cc_start: 0.7470 (t80) cc_final: 0.7100 (t80) REVERT: P 17 ARG cc_start: 0.6191 (OUTLIER) cc_final: 0.5781 (mpp80) REVERT: P 53 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.8089 (mtpt) REVERT: P 70 GLU cc_start: 0.7540 (tm-30) cc_final: 0.7190 (tm-30) REVERT: P 74 ASN cc_start: 0.8356 (m-40) cc_final: 0.7917 (m110) REVERT: P 150 LEU cc_start: 0.9034 (tp) cc_final: 0.8757 (tt) REVERT: P 214 GLU cc_start: 0.8014 (tm-30) cc_final: 0.7063 (tm-30) REVERT: P 215 TYR cc_start: 0.8433 (OUTLIER) cc_final: 0.7176 (m-10) REVERT: P 322 MET cc_start: 0.8078 (tpp) cc_final: 0.7662 (tpp) REVERT: N 77 GLN cc_start: 0.8465 (tt0) cc_final: 0.8192 (tm-30) REVERT: N 133 HIS cc_start: 0.8454 (OUTLIER) cc_final: 0.7612 (m-70) REVERT: N 169 TYR cc_start: 0.7845 (t80) cc_final: 0.7562 (t80) REVERT: N 353 VAL cc_start: 0.9040 (OUTLIER) cc_final: 0.8687 (m) REVERT: X 215 TYR cc_start: 0.8120 (OUTLIER) cc_final: 0.7574 (m-10) REVERT: X 291 MET cc_start: 0.7063 (mmm) cc_final: 0.6861 (mmt) REVERT: X 358 ARG cc_start: 0.8313 (ptm160) cc_final: 0.6621 (mmp-170) REVERT: d 53 LYS cc_start: 0.8653 (OUTLIER) cc_final: 0.8028 (tppt) REVERT: d 122 ASN cc_start: 0.8149 (t0) cc_final: 0.7676 (t0) REVERT: d 288 ASP cc_start: 0.7717 (m-30) cc_final: 0.7356 (m-30) REVERT: a 53 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.7962 (tppt) REVERT: a 70 GLU cc_start: 0.7168 (tm-30) cc_final: 0.6904 (tm-30) REVERT: a 215 TYR cc_start: 0.8052 (OUTLIER) cc_final: 0.7338 (m-10) REVERT: a 358 ARG cc_start: 0.8296 (ptm160) cc_final: 0.6441 (mmp-170) REVERT: j 215 TYR cc_start: 0.8158 (OUTLIER) cc_final: 0.7634 (m-10) REVERT: j 304 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8164 (ptm160) REVERT: j 358 ARG cc_start: 0.8312 (ptm160) cc_final: 0.6607 (mmp-170) REVERT: g 53 LYS cc_start: 0.8652 (OUTLIER) cc_final: 0.8071 (tppt) REVERT: g 122 ASN cc_start: 0.7503 (m-40) cc_final: 0.7290 (t0) REVERT: g 283 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7622 (mmm-85) REVERT: g 288 ASP cc_start: 0.7779 (m-30) cc_final: 0.7375 (m-30) REVERT: m 4 PHE cc_start: 0.7546 (t80) cc_final: 0.7281 (t80) REVERT: m 53 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.8100 (ttmt) REVERT: m 70 GLU cc_start: 0.7194 (tm-30) cc_final: 0.6921 (tm-30) REVERT: m 215 TYR cc_start: 0.8021 (OUTLIER) cc_final: 0.7225 (m-10) REVERT: m 367 ASN cc_start: 0.8264 (t0) cc_final: 0.7899 (t0) REVERT: U 3 ILE cc_start: 0.8138 (OUTLIER) cc_final: 0.7663 (pp) REVERT: U 67 ARG cc_start: 0.7964 (OUTLIER) cc_final: 0.7294 (mmm-85) REVERT: U 134 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8741 (tp) REVERT: T 3 ILE cc_start: 0.8067 (OUTLIER) cc_final: 0.7717 (pp) REVERT: T 134 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8694 (tp) REVERT: W 3 ILE cc_start: 0.8341 (OUTLIER) cc_final: 0.7939 (pp) REVERT: W 12 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9203 (tp) REVERT: W 67 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7755 (ttt-90) REVERT: W 116 LYS cc_start: 0.8469 (mtpp) cc_final: 0.8094 (mmtt) REVERT: W 134 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8745 (tp) REVERT: W 162 MET cc_start: 0.8711 (ttp) cc_final: 0.8450 (ttp) REVERT: V 3 ILE cc_start: 0.8120 (OUTLIER) cc_final: 0.7642 (pp) REVERT: V 67 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7111 (mmm-85) REVERT: V 134 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8811 (tp) REVERT: Z 43 MET cc_start: 0.8197 (ptt) cc_final: 0.7960 (ptt) REVERT: Z 134 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8720 (tp) REVERT: Y 3 ILE cc_start: 0.8378 (OUTLIER) cc_final: 0.7548 (pp) REVERT: Y 59 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.8097 (ptmm) REVERT: Y 66 ARG cc_start: 0.8254 (OUTLIER) cc_final: 0.7959 (mmt180) REVERT: Y 67 ARG cc_start: 0.8276 (OUTLIER) cc_final: 0.7928 (ttt-90) REVERT: Y 82 ASN cc_start: 0.8376 (OUTLIER) cc_final: 0.7968 (p0) REVERT: Y 103 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8808 (pp) REVERT: Y 139 ARG cc_start: 0.7575 (mtp-110) cc_final: 0.7303 (mtp180) REVERT: e 3 ILE cc_start: 0.8372 (OUTLIER) cc_final: 0.7591 (pp) REVERT: e 12 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.9036 (tp) REVERT: e 67 ARG cc_start: 0.8137 (OUTLIER) cc_final: 0.7671 (ttt-90) REVERT: e 82 ASN cc_start: 0.7983 (OUTLIER) cc_final: 0.7739 (p0) REVERT: e 103 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8827 (pp) REVERT: e 106 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8636 (tp) REVERT: e 116 LYS cc_start: 0.8382 (OUTLIER) cc_final: 0.8015 (mtmm) REVERT: e 134 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8851 (tp) REVERT: e 143 GLU cc_start: 0.7868 (tt0) cc_final: 0.7593 (tt0) REVERT: b 3 ILE cc_start: 0.8562 (OUTLIER) cc_final: 0.7848 (pp) REVERT: b 67 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7299 (tmm-80) REVERT: b 134 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8836 (tp) REVERT: b 164 ASN cc_start: 0.7618 (OUTLIER) cc_final: 0.7080 (m110) REVERT: k 3 ILE cc_start: 0.8338 (OUTLIER) cc_final: 0.7522 (pp) REVERT: k 59 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.8077 (ptmm) REVERT: k 67 ARG cc_start: 0.8526 (OUTLIER) cc_final: 0.8005 (ttt-90) REVERT: k 82 ASN cc_start: 0.8461 (OUTLIER) cc_final: 0.8122 (p0) REVERT: k 103 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8615 (pp) REVERT: k 139 ARG cc_start: 0.7707 (mtp-110) cc_final: 0.7424 (mtp-110) REVERT: h 3 ILE cc_start: 0.8115 (OUTLIER) cc_final: 0.7603 (pp) REVERT: h 12 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8963 (tp) REVERT: h 67 ARG cc_start: 0.8149 (OUTLIER) cc_final: 0.7712 (ttt-90) REVERT: h 82 ASN cc_start: 0.8017 (OUTLIER) cc_final: 0.7808 (p0) REVERT: h 103 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8835 (pp) REVERT: h 106 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8743 (tp) REVERT: h 116 LYS cc_start: 0.8342 (OUTLIER) cc_final: 0.7800 (mtmm) REVERT: h 143 GLU cc_start: 0.7898 (tt0) cc_final: 0.7615 (tt0) REVERT: n 3 ILE cc_start: 0.8484 (OUTLIER) cc_final: 0.7779 (pp) REVERT: n 36 GLU cc_start: 0.7079 (tp30) cc_final: 0.6840 (tp30) REVERT: n 67 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.7583 (mmm-85) REVERT: n 106 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8540 (tp) REVERT: n 134 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8863 (tp) REVERT: n 162 MET cc_start: 0.8796 (tmm) cc_final: 0.8531 (ttp) REVERT: n 164 ASN cc_start: 0.7519 (OUTLIER) cc_final: 0.6997 (m110) REVERT: c 3 ILE cc_start: 0.8265 (OUTLIER) cc_final: 0.7428 (pp) REVERT: c 67 ARG cc_start: 0.8136 (OUTLIER) cc_final: 0.7596 (mmm-85) REVERT: c 78 GLN cc_start: 0.7764 (mp10) cc_final: 0.7461 (mp10) REVERT: c 106 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8541 (tp) REVERT: i 3 ILE cc_start: 0.8353 (OUTLIER) cc_final: 0.7698 (pp) REVERT: i 67 ARG cc_start: 0.8219 (OUTLIER) cc_final: 0.7878 (mmm-85) REVERT: f 3 ILE cc_start: 0.7698 (OUTLIER) cc_final: 0.6709 (pp) REVERT: f 67 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7481 (mmm-85) REVERT: f 103 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8773 (pp) REVERT: o 3 ILE cc_start: 0.8120 (OUTLIER) cc_final: 0.7230 (pp) REVERT: o 67 ARG cc_start: 0.8204 (OUTLIER) cc_final: 0.7857 (ttp80) REVERT: o 106 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8507 (tp) REVERT: l 3 ILE cc_start: 0.8362 (OUTLIER) cc_final: 0.7685 (pp) REVERT: l 67 ARG cc_start: 0.8315 (OUTLIER) cc_final: 0.7662 (mmm-85) REVERT: p 3 ILE cc_start: 0.7691 (OUTLIER) cc_final: 0.6680 (pp) REVERT: p 67 ARG cc_start: 0.8137 (OUTLIER) cc_final: 0.7715 (ttp80) REVERT: p 103 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8756 (pp) REVERT: p 106 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8349 (tp) REVERT: q 3 ILE cc_start: 0.8561 (OUTLIER) cc_final: 0.7808 (pp) REVERT: q 9 ASN cc_start: 0.8391 (m-40) cc_final: 0.8111 (m-40) REVERT: q 67 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.8074 (mmm-85) REVERT: q 139 ARG cc_start: 0.8180 (ttm-80) cc_final: 0.7490 (mtp180) REVERT: s 3 ILE cc_start: 0.8160 (OUTLIER) cc_final: 0.7392 (pp) REVERT: s 157 ASP cc_start: 0.8027 (t0) cc_final: 0.7770 (t0) REVERT: r 3 ILE cc_start: 0.8274 (OUTLIER) cc_final: 0.7825 (pp) REVERT: r 66 ARG cc_start: 0.7876 (OUTLIER) cc_final: 0.6807 (mmt180) REVERT: r 67 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7759 (ttt-90) REVERT: r 103 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8691 (pp) REVERT: r 134 LEU cc_start: 0.9270 (OUTLIER) cc_final: 0.8847 (tp) REVERT: u 3 ILE cc_start: 0.8402 (OUTLIER) cc_final: 0.7566 (pp) REVERT: u 67 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7836 (mmm-85) REVERT: u 134 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.8950 (tp) REVERT: t 3 ILE cc_start: 0.8182 (OUTLIER) cc_final: 0.7382 (pp) REVERT: v 3 ILE cc_start: 0.8252 (OUTLIER) cc_final: 0.7776 (pp) REVERT: v 66 ARG cc_start: 0.8081 (OUTLIER) cc_final: 0.7709 (mmp80) REVERT: v 67 ARG cc_start: 0.8096 (OUTLIER) cc_final: 0.7202 (tmm-80) REVERT: v 103 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8709 (pp) REVERT: v 106 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8714 (tp) REVERT: v 134 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.8924 (tp) outliers start: 808 outliers final: 614 residues processed: 2474 average time/residue: 0.9069 time to fit residues: 3864.2538 Evaluate side-chains 2582 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 749 poor density : 1833 time to evaluate : 8.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 121 PHE Chi-restraints excluded: chain A residue 133 HIS Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 233 SER Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 269 ASN Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 8 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 67 ARG Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 102 THR Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 215 TYR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 269 ASN Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 12 VAL Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 33 PHE Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 219 SER Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 249 LEU Chi-restraints excluded: chain C residue 269 ASN Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 33 PHE Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 133 HIS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 219 SER Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 269 ASN Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 307 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 348 LEU Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 215 TYR Chi-restraints excluded: chain E residue 219 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 269 ASN Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 357 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 33 PHE Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 215 TYR Chi-restraints excluded: chain F residue 219 SER Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 233 SER Chi-restraints excluded: chain F residue 269 ASN Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain G residue 12 VAL Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 187 VAL Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 240 ASP Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 277 LYS Chi-restraints excluded: chain G residue 294 ILE Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 304 ARG Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain G residue 353 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain G residue 379 LEU Chi-restraints excluded: chain K residue 14 ILE Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 96 SER Chi-restraints excluded: chain K residue 116 ASP Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 161 SER Chi-restraints excluded: chain K residue 219 SER Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 233 SER Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 307 THR Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain K residue 350 GLN Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 14 ILE Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 133 HIS Chi-restraints excluded: chain I residue 219 SER Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 240 ASP Chi-restraints excluded: chain I residue 283 ARG Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain I residue 307 THR Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 133 HIS Chi-restraints excluded: chain O residue 215 TYR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 240 ASP Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 12 VAL Chi-restraints excluded: chain M residue 14 ILE Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 219 SER Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 233 SER Chi-restraints excluded: chain M residue 240 ASP Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 307 THR Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 350 GLN Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 14 ILE Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 33 PHE Chi-restraints excluded: chain Q residue 48 LEU Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 116 ASP Chi-restraints excluded: chain Q residue 133 HIS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 240 ASP Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 302 VAL Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 369 ASN Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 17 ARG Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 33 PHE Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 215 TYR Chi-restraints excluded: chain H residue 219 SER Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 348 LEU Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 50 THR Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 96 SER Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 133 HIS Chi-restraints excluded: chain L residue 219 SER Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 233 SER Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 290 VAL Chi-restraints excluded: chain L residue 294 ILE Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 PHE Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 ARG Chi-restraints excluded: chain J residue 133 HIS Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 269 ASN Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 295 LEU Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 17 ARG Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 33 PHE Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 146 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 215 TYR Chi-restraints excluded: chain P residue 219 SER Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 302 VAL Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 348 LEU Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 133 HIS Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 233 SER Chi-restraints excluded: chain N residue 240 ASP Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 294 ILE Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 14 ILE Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 33 PHE Chi-restraints excluded: chain X residue 48 LEU Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 133 HIS Chi-restraints excluded: chain X residue 215 TYR Chi-restraints excluded: chain X residue 219 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 230 THR Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 240 ASP Chi-restraints excluded: chain X residue 269 ASN Chi-restraints excluded: chain X residue 294 ILE Chi-restraints excluded: chain X residue 302 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 12 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 96 SER Chi-restraints excluded: chain d residue 102 ILE Chi-restraints excluded: chain d residue 146 LEU Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 180 MET Chi-restraints excluded: chain d residue 186 GLN Chi-restraints excluded: chain d residue 219 SER Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 294 ILE Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 96 SER Chi-restraints excluded: chain a residue 126 ARG Chi-restraints excluded: chain a residue 133 HIS Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 215 TYR Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 240 ASP Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain j residue 14 ILE Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 33 PHE Chi-restraints excluded: chain j residue 48 LEU Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 133 HIS Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 186 GLN Chi-restraints excluded: chain j residue 215 TYR Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 245 CYS Chi-restraints excluded: chain j residue 269 ASN Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 304 ARG Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 12 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 96 SER Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 180 MET Chi-restraints excluded: chain g residue 186 GLN Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 283 ARG Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 332 ILE Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 116 ASP Chi-restraints excluded: chain m residue 133 HIS Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 215 TYR Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 240 ASP Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 303 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 372 VAL Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 8 THR Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 49 ILE Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 70 LEU Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 102 THR Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 134 LEU Chi-restraints excluded: chain U residue 135 GLU Chi-restraints excluded: chain U residue 166 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 6 THR Chi-restraints excluded: chain T residue 8 THR Chi-restraints excluded: chain T residue 12 LEU Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 25 SER Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 62 THR Chi-restraints excluded: chain T residue 67 ARG Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 8 THR Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 62 THR Chi-restraints excluded: chain W residue 67 ARG Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 102 THR Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 8 THR Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 25 SER Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 48 SER Chi-restraints excluded: chain V residue 49 ILE Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 67 ARG Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 102 THR Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 135 GLU Chi-restraints excluded: chain V residue 165 ASP Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 12 LEU Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 25 SER Chi-restraints excluded: chain Z residue 33 VAL Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 100 VAL Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 67 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 102 THR Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 162 MET Chi-restraints excluded: chain Y residue 164 ASN Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 23 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 67 ARG Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 82 ASN Chi-restraints excluded: chain e residue 102 THR Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 106 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain e residue 116 LYS Chi-restraints excluded: chain e residue 134 LEU Chi-restraints excluded: chain e residue 162 MET Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 47 VAL Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 67 ARG Chi-restraints excluded: chain b residue 100 VAL Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 106 LEU Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 134 LEU Chi-restraints excluded: chain b residue 164 ASN Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 66 ARG Chi-restraints excluded: chain k residue 67 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain k residue 102 THR Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 162 MET Chi-restraints excluded: chain k residue 164 ASN Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 67 ARG Chi-restraints excluded: chain h residue 75 LEU Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 102 THR Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 106 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain h residue 162 MET Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 67 ARG Chi-restraints excluded: chain n residue 100 VAL Chi-restraints excluded: chain n residue 106 LEU Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain n residue 164 ASN Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 5 GLN Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 67 ARG Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 109 GLU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 82 ASN Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 62 THR Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 159 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 67 ARG Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 109 GLU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 54 GLU Chi-restraints excluded: chain l residue 57 GLU Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 67 ARG Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 37 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 109 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 159 LEU Chi-restraints excluded: chain p residue 162 MET Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 12 LEU Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 37 GLN Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 62 THR Chi-restraints excluded: chain q residue 67 ARG Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 100 VAL Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 106 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 75 LEU Chi-restraints excluded: chain s residue 96 SER Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 114 ASP Chi-restraints excluded: chain s residue 116 LYS Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 17 VAL Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 66 ARG Chi-restraints excluded: chain r residue 67 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 102 THR Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 134 LEU Chi-restraints excluded: chain r residue 162 MET Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 12 LEU Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 62 THR Chi-restraints excluded: chain u residue 67 ARG Chi-restraints excluded: chain u residue 75 LEU Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 100 VAL Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 106 LEU Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 49 ILE Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain t residue 134 LEU Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 37 GLN Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 67 ARG Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 100 VAL Chi-restraints excluded: chain v residue 102 THR Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 106 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 134 LEU Chi-restraints excluded: chain v residue 162 MET Chi-restraints excluded: chain v residue 166 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 764 optimal weight: 10.0000 chunk 1230 optimal weight: 0.6980 chunk 751 optimal weight: 0.8980 chunk 583 optimal weight: 0.8980 chunk 855 optimal weight: 0.7980 chunk 1291 optimal weight: 10.0000 chunk 1188 optimal weight: 3.9990 chunk 1028 optimal weight: 0.1980 chunk 106 optimal weight: 6.9990 chunk 794 optimal weight: 9.9990 chunk 630 optimal weight: 10.0000 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 328 GLN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 328 GLN ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 328 GLN G 350 GLN ** G 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 328 GLN O 350 GLN ** O 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 350 GLN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 350 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 GLN P 172 ASN ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 328 GLN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 164 ASN ** e 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 5 GLN ** q 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 148 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8088 moved from start: 0.5618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.051 101568 Z= 0.164 Angle : 0.648 13.278 138120 Z= 0.336 Chirality : 0.045 0.409 15648 Planarity : 0.004 0.056 18216 Dihedral : 7.615 85.839 14567 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 14.00 Ramachandran Plot: Outliers : 1.56 % Allowed : 10.57 % Favored : 87.87 % Rotamer: Outliers : 6.35 % Allowed : 24.80 % Favored : 68.85 % 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: -1.77 (0.08), residues: 13128 helix: 1.45 (0.09), residues: 3360 sheet: -2.52 (0.10), residues: 2472 loop : -2.03 (0.08), residues: 7296 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP d 188 HIS 0.003 0.001 HIS P 298 PHE 0.019 0.001 PHE P 321 TYR 0.029 0.002 TYR G 169 ARG 0.010 0.000 ARG u 104 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2713 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 649 poor density : 2064 time to evaluate : 8.535 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.8288 (OUTLIER) cc_final: 0.7795 (mtmt) REVERT: A 186 GLN cc_start: 0.7979 (OUTLIER) cc_final: 0.7750 (tt0) REVERT: A 203 TYR cc_start: 0.8809 (m-80) cc_final: 0.8566 (m-80) REVERT: A 287 MET cc_start: 0.7753 (tmt) cc_final: 0.7512 (tmt) REVERT: A 335 GLU cc_start: 0.7727 (tt0) cc_final: 0.7289 (tt0) REVERT: A 353 VAL cc_start: 0.8998 (OUTLIER) cc_final: 0.8732 (m) REVERT: S 3 ILE cc_start: 0.8330 (OUTLIER) cc_final: 0.8024 (pp) REVERT: S 12 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.9081 (tp) REVERT: S 51 MET cc_start: 0.8474 (mmm) cc_final: 0.8180 (mmt) REVERT: S 56 MET cc_start: 0.8032 (mtm) cc_final: 0.7655 (mtp) REVERT: S 67 ARG cc_start: 0.8308 (OUTLIER) cc_final: 0.7584 (ttt-90) REVERT: S 134 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8740 (tp) REVERT: S 162 MET cc_start: 0.8625 (ttp) cc_final: 0.8397 (ttp) REVERT: B 53 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.8002 (tppt) REVERT: B 133 HIS cc_start: 0.8304 (OUTLIER) cc_final: 0.7932 (m-70) REVERT: B 150 LEU cc_start: 0.8976 (tp) cc_final: 0.8664 (tp) REVERT: B 353 VAL cc_start: 0.8801 (OUTLIER) cc_final: 0.8533 (m) REVERT: B 384 ASP cc_start: 0.7150 (t0) cc_final: 0.6885 (t70) REVERT: C 53 LYS cc_start: 0.8548 (OUTLIER) cc_final: 0.8233 (mttt) REVERT: C 74 ASN cc_start: 0.8276 (m-40) cc_final: 0.7987 (m-40) REVERT: D 53 LYS cc_start: 0.8312 (OUTLIER) cc_final: 0.7813 (mttt) REVERT: D 203 TYR cc_start: 0.8898 (m-80) cc_final: 0.8586 (m-80) REVERT: D 287 MET cc_start: 0.7696 (tmt) cc_final: 0.7466 (tmt) REVERT: E 53 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.8190 (mttt) REVERT: E 133 HIS cc_start: 0.8322 (OUTLIER) cc_final: 0.7996 (m-70) REVERT: E 150 LEU cc_start: 0.8992 (tp) cc_final: 0.8582 (tp) REVERT: E 353 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8587 (m) REVERT: F 53 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.8298 (mttt) REVERT: F 74 ASN cc_start: 0.8243 (m-40) cc_final: 0.7940 (m-40) REVERT: F 335 GLU cc_start: 0.7672 (tt0) cc_final: 0.7414 (tt0) REVERT: G 4 PHE cc_start: 0.8390 (m-80) cc_final: 0.8163 (m-80) REVERT: G 53 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.8049 (ttpt) REVERT: G 74 ASN cc_start: 0.8085 (m-40) cc_final: 0.7585 (m-40) REVERT: G 335 GLU cc_start: 0.7951 (tt0) cc_final: 0.7638 (tt0) REVERT: G 353 VAL cc_start: 0.9004 (OUTLIER) cc_final: 0.8687 (m) REVERT: K 335 GLU cc_start: 0.7709 (tt0) cc_final: 0.7393 (pt0) REVERT: I 53 LYS cc_start: 0.8423 (OUTLIER) cc_final: 0.7883 (mtpt) REVERT: I 74 ASN cc_start: 0.8128 (m-40) cc_final: 0.7730 (m110) REVERT: I 223 ASN cc_start: 0.8805 (t0) cc_final: 0.8437 (t0) REVERT: I 283 ARG cc_start: 0.7611 (OUTLIER) cc_final: 0.7234 (mmm-85) REVERT: I 335 GLU cc_start: 0.7754 (tt0) cc_final: 0.7395 (tt0) REVERT: O 53 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.8042 (ttmt) REVERT: O 70 GLU cc_start: 0.6917 (tm-30) cc_final: 0.6109 (tm-30) REVERT: O 74 ASN cc_start: 0.8147 (m-40) cc_final: 0.7575 (m-40) REVERT: O 335 GLU cc_start: 0.7878 (tt0) cc_final: 0.7577 (tt0) REVERT: M 66 TYR cc_start: 0.9030 (t80) cc_final: 0.8753 (t80) REVERT: M 332 ILE cc_start: 0.8763 (OUTLIER) cc_final: 0.8489 (mt) REVERT: Q 53 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.7879 (mtpt) REVERT: Q 74 ASN cc_start: 0.8149 (m-40) cc_final: 0.7785 (m110) REVERT: Q 283 ARG cc_start: 0.7519 (OUTLIER) cc_final: 0.7218 (mmm-85) REVERT: Q 335 GLU cc_start: 0.7862 (tt0) cc_final: 0.7489 (tt0) REVERT: H 4 PHE cc_start: 0.7326 (t80) cc_final: 0.7086 (t80) REVERT: H 17 ARG cc_start: 0.6030 (OUTLIER) cc_final: 0.5632 (mpp80) REVERT: H 53 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8002 (mtpt) REVERT: H 70 GLU cc_start: 0.7462 (tm-30) cc_final: 0.7160 (tm-30) REVERT: H 74 ASN cc_start: 0.8387 (m-40) cc_final: 0.7913 (m-40) REVERT: H 214 GLU cc_start: 0.8001 (tm-30) cc_final: 0.7341 (tm-30) REVERT: H 215 TYR cc_start: 0.8414 (OUTLIER) cc_final: 0.7058 (m-10) REVERT: L 89 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7393 (pm20) REVERT: L 133 HIS cc_start: 0.8364 (OUTLIER) cc_final: 0.7535 (m-70) REVERT: L 348 LEU cc_start: 0.8800 (mt) cc_final: 0.8297 (mt) REVERT: J 215 TYR cc_start: 0.8354 (OUTLIER) cc_final: 0.7700 (m-10) REVERT: P 4 PHE cc_start: 0.7371 (t80) cc_final: 0.7044 (t80) REVERT: P 17 ARG cc_start: 0.5930 (ptp-170) cc_final: 0.5690 (mtm180) REVERT: P 53 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8077 (mtpt) REVERT: P 70 GLU cc_start: 0.7452 (tm-30) cc_final: 0.7090 (tm-30) REVERT: P 74 ASN cc_start: 0.8120 (m-40) cc_final: 0.7644 (m-40) REVERT: P 214 GLU cc_start: 0.7998 (tm-30) cc_final: 0.7407 (tm-30) REVERT: P 215 TYR cc_start: 0.8371 (OUTLIER) cc_final: 0.6990 (m-10) REVERT: P 322 MET cc_start: 0.7992 (tpp) cc_final: 0.7581 (tpp) REVERT: N 77 GLN cc_start: 0.8454 (tt0) cc_final: 0.8223 (tm-30) REVERT: N 89 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7619 (pm20) REVERT: N 169 TYR cc_start: 0.7758 (t80) cc_final: 0.7442 (t80) REVERT: N 353 VAL cc_start: 0.9020 (OUTLIER) cc_final: 0.8688 (m) REVERT: R 215 TYR cc_start: 0.8321 (OUTLIER) cc_final: 0.7692 (m-10) REVERT: X 19 ILE cc_start: 0.7364 (OUTLIER) cc_final: 0.7098 (mm) REVERT: X 215 TYR cc_start: 0.8021 (OUTLIER) cc_final: 0.7570 (m-10) REVERT: X 291 MET cc_start: 0.7164 (mmm) cc_final: 0.6911 (mmt) REVERT: X 358 ARG cc_start: 0.8175 (ptm160) cc_final: 0.6460 (mmp-170) REVERT: d 53 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.8023 (mtpt) REVERT: d 122 ASN cc_start: 0.8126 (t0) cc_final: 0.7715 (t0) REVERT: d 215 TYR cc_start: 0.8018 (OUTLIER) cc_final: 0.7325 (m-10) REVERT: d 288 ASP cc_start: 0.7594 (m-30) cc_final: 0.7215 (m-30) REVERT: a 53 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.8128 (ttmt) REVERT: a 70 GLU cc_start: 0.7141 (tm-30) cc_final: 0.6895 (tm-30) REVERT: a 215 TYR cc_start: 0.7987 (OUTLIER) cc_final: 0.7370 (m-10) REVERT: a 358 ARG cc_start: 0.8206 (ptm160) cc_final: 0.6384 (mmp80) REVERT: j 215 TYR cc_start: 0.8047 (OUTLIER) cc_final: 0.7586 (m-10) REVERT: j 304 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.8199 (ptm160) REVERT: j 358 ARG cc_start: 0.8189 (ptm160) cc_final: 0.6461 (mmp-170) REVERT: g 53 LYS cc_start: 0.8566 (OUTLIER) cc_final: 0.8029 (mtpt) REVERT: g 288 ASP cc_start: 0.7691 (m-30) cc_final: 0.7262 (m-30) REVERT: m 4 PHE cc_start: 0.7748 (t80) cc_final: 0.7472 (t80) REVERT: m 53 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.7919 (tppt) REVERT: m 70 GLU cc_start: 0.7177 (tm-30) cc_final: 0.6929 (tm-30) REVERT: m 215 TYR cc_start: 0.7981 (OUTLIER) cc_final: 0.7153 (m-10) REVERT: m 358 ARG cc_start: 0.7762 (ptm160) cc_final: 0.5954 (mmp-170) REVERT: m 367 ASN cc_start: 0.8213 (t0) cc_final: 0.7904 (t0) REVERT: U 3 ILE cc_start: 0.8023 (OUTLIER) cc_final: 0.7466 (pp) REVERT: U 12 LEU cc_start: 0.9292 (OUTLIER) cc_final: 0.8983 (tp) REVERT: U 66 ARG cc_start: 0.7706 (OUTLIER) cc_final: 0.7326 (mmp80) REVERT: U 67 ARG cc_start: 0.7599 (OUTLIER) cc_final: 0.6943 (mmm-85) REVERT: T 3 ILE cc_start: 0.7993 (OUTLIER) cc_final: 0.7646 (pp) REVERT: T 38 TYR cc_start: 0.8776 (t80) cc_final: 0.8569 (t80) REVERT: T 134 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8696 (tp) REVERT: W 3 ILE cc_start: 0.8276 (OUTLIER) cc_final: 0.7845 (pp) REVERT: W 12 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.9120 (tp) REVERT: W 56 MET cc_start: 0.7933 (mtm) cc_final: 0.7545 (mtp) REVERT: W 67 ARG cc_start: 0.8249 (OUTLIER) cc_final: 0.7596 (ttt-90) REVERT: W 116 LYS cc_start: 0.8446 (mtpp) cc_final: 0.8137 (mmtt) REVERT: W 134 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8756 (tp) REVERT: V 3 ILE cc_start: 0.7999 (OUTLIER) cc_final: 0.7487 (pp) REVERT: V 67 ARG cc_start: 0.7642 (OUTLIER) cc_final: 0.6801 (mmm-85) REVERT: V 134 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8786 (tp) REVERT: Z 43 MET cc_start: 0.8068 (ptt) cc_final: 0.7843 (ptt) REVERT: Z 67 ARG cc_start: 0.8142 (OUTLIER) cc_final: 0.7643 (mmm-85) REVERT: Y 3 ILE cc_start: 0.8184 (OUTLIER) cc_final: 0.7467 (pp) REVERT: Y 59 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.8070 (ptmm) REVERT: Y 66 ARG cc_start: 0.8064 (OUTLIER) cc_final: 0.7594 (mmt180) REVERT: Y 67 ARG cc_start: 0.8284 (OUTLIER) cc_final: 0.7749 (ttt-90) REVERT: Y 82 ASN cc_start: 0.8150 (OUTLIER) cc_final: 0.7776 (p0) REVERT: Y 134 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8903 (tp) REVERT: Y 139 ARG cc_start: 0.7375 (mtp-110) cc_final: 0.6412 (mtp180) REVERT: Y 140 GLU cc_start: 0.6572 (tt0) cc_final: 0.6351 (tt0) REVERT: e 3 ILE cc_start: 0.8315 (OUTLIER) cc_final: 0.7531 (pp) REVERT: e 12 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8916 (tp) REVERT: e 67 ARG cc_start: 0.8031 (OUTLIER) cc_final: 0.7582 (ttt-90) REVERT: e 82 ASN cc_start: 0.7717 (OUTLIER) cc_final: 0.7460 (p0) REVERT: e 103 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8782 (pp) REVERT: e 162 MET cc_start: 0.8874 (pp-130) cc_final: 0.8648 (ttp) REVERT: b 3 ILE cc_start: 0.8372 (OUTLIER) cc_final: 0.7643 (pp) REVERT: b 67 ARG cc_start: 0.7874 (OUTLIER) cc_final: 0.7166 (tmm-80) REVERT: k 3 ILE cc_start: 0.8082 (OUTLIER) cc_final: 0.7346 (pp) REVERT: k 59 LYS cc_start: 0.8324 (OUTLIER) cc_final: 0.7946 (ptmm) REVERT: k 67 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.7657 (ttt-90) REVERT: k 72 PHE cc_start: 0.8420 (m-10) cc_final: 0.8200 (m-10) REVERT: k 82 ASN cc_start: 0.8176 (OUTLIER) cc_final: 0.7882 (p0) REVERT: h 3 ILE cc_start: 0.8087 (OUTLIER) cc_final: 0.7539 (pp) REVERT: h 12 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8895 (tp) REVERT: h 23 VAL cc_start: 0.8380 (OUTLIER) cc_final: 0.8132 (p) REVERT: h 67 ARG cc_start: 0.8003 (OUTLIER) cc_final: 0.7617 (ttt-90) REVERT: h 82 ASN cc_start: 0.7877 (OUTLIER) cc_final: 0.7637 (p0) REVERT: h 103 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8748 (pp) REVERT: h 116 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.7947 (mtmm) REVERT: h 162 MET cc_start: 0.8866 (pp-130) cc_final: 0.8662 (ttp) REVERT: n 3 ILE cc_start: 0.8335 (OUTLIER) cc_final: 0.7637 (pp) REVERT: n 36 GLU cc_start: 0.7083 (tp30) cc_final: 0.6840 (tp30) REVERT: n 67 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7331 (mmm-85) REVERT: n 134 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8739 (tp) REVERT: c 3 ILE cc_start: 0.8201 (OUTLIER) cc_final: 0.7275 (pp) REVERT: c 67 ARG cc_start: 0.8137 (OUTLIER) cc_final: 0.7481 (ttp80) REVERT: c 78 GLN cc_start: 0.7493 (mp10) cc_final: 0.7224 (mp10) REVERT: c 106 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8449 (tp) REVERT: i 3 ILE cc_start: 0.8347 (OUTLIER) cc_final: 0.7623 (pp) REVERT: i 12 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.9028 (tp) REVERT: f 3 ILE cc_start: 0.7716 (OUTLIER) cc_final: 0.6695 (pp) REVERT: f 36 GLU cc_start: 0.7585 (tt0) cc_final: 0.7366 (tt0) REVERT: f 67 ARG cc_start: 0.7938 (OUTLIER) cc_final: 0.7551 (ttp80) REVERT: f 103 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8729 (pp) REVERT: f 106 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8353 (tp) REVERT: f 142 TYR cc_start: 0.8433 (m-10) cc_final: 0.8163 (m-10) REVERT: f 166 LEU cc_start: 0.7846 (OUTLIER) cc_final: 0.7466 (mt) REVERT: o 3 ILE cc_start: 0.8191 (OUTLIER) cc_final: 0.7434 (pp) REVERT: o 67 ARG cc_start: 0.8127 (OUTLIER) cc_final: 0.7700 (ttp80) REVERT: o 106 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8294 (tp) REVERT: o 134 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8629 (tp) REVERT: l 3 ILE cc_start: 0.8370 (OUTLIER) cc_final: 0.7650 (pp) REVERT: l 59 LYS cc_start: 0.8190 (OUTLIER) cc_final: 0.7895 (ttpp) REVERT: l 67 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7615 (mmm-85) REVERT: p 3 ILE cc_start: 0.7694 (OUTLIER) cc_final: 0.6737 (pp) REVERT: p 36 GLU cc_start: 0.7724 (tt0) cc_final: 0.7331 (pt0) REVERT: p 67 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7728 (ttp80) REVERT: p 103 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8695 (pp) REVERT: p 106 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8256 (tp) REVERT: q 3 ILE cc_start: 0.8401 (OUTLIER) cc_final: 0.7612 (pp) REVERT: q 67 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.7969 (mmm-85) REVERT: q 139 ARG cc_start: 0.8070 (ttm-80) cc_final: 0.7434 (mtp180) REVERT: s 3 ILE cc_start: 0.8010 (OUTLIER) cc_final: 0.7227 (pp) REVERT: r 3 ILE cc_start: 0.8153 (OUTLIER) cc_final: 0.7699 (pp) REVERT: r 23 VAL cc_start: 0.7460 (OUTLIER) cc_final: 0.7238 (p) REVERT: r 66 ARG cc_start: 0.7636 (OUTLIER) cc_final: 0.5951 (mmt180) REVERT: r 67 ARG cc_start: 0.8088 (OUTLIER) cc_final: 0.7659 (ttt-90) REVERT: r 103 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8746 (pp) REVERT: u 3 ILE cc_start: 0.8249 (OUTLIER) cc_final: 0.7494 (pp) REVERT: u 26 LEU cc_start: 0.8615 (mt) cc_final: 0.8377 (mt) REVERT: u 67 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.7825 (mmm-85) REVERT: u 104 ARG cc_start: 0.8253 (ttm110) cc_final: 0.7972 (ttt90) REVERT: u 134 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8811 (tp) REVERT: t 3 ILE cc_start: 0.8064 (OUTLIER) cc_final: 0.7245 (pp) REVERT: v 3 ILE cc_start: 0.8113 (OUTLIER) cc_final: 0.7639 (pp) REVERT: v 63 ASN cc_start: 0.8351 (p0) cc_final: 0.8134 (p0) REVERT: v 67 ARG cc_start: 0.7946 (OUTLIER) cc_final: 0.7028 (tmm-80) REVERT: v 103 LEU cc_start: 0.9129 (OUTLIER) cc_final: 0.8756 (pp) REVERT: v 134 LEU cc_start: 0.9178 (OUTLIER) cc_final: 0.8904 (tp) outliers start: 649 outliers final: 426 residues processed: 2501 average time/residue: 0.9600 time to fit residues: 4131.8176 Evaluate side-chains 2437 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 549 poor density : 1888 time to evaluate : 8.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 133 HIS Chi-restraints excluded: chain A residue 186 GLN Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 229 VAL Chi-restraints excluded: chain A residue 240 ASP Chi-restraints excluded: chain A residue 269 ASN Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 49 ILE Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 67 ARG Chi-restraints excluded: chain S residue 102 THR Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 134 LEU Chi-restraints excluded: chain S residue 164 ASN Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 19 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 53 LYS Chi-restraints excluded: chain B residue 133 HIS Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 227 LYS Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 240 ASP Chi-restraints excluded: chain B residue 269 ASN Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 33 PHE Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 LYS Chi-restraints excluded: chain C residue 229 VAL Chi-restraints excluded: chain C residue 240 ASP Chi-restraints excluded: chain C residue 269 ASN Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 19 ILE Chi-restraints excluded: chain D residue 53 LYS Chi-restraints excluded: chain D residue 121 PHE Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 240 ASP Chi-restraints excluded: chain D residue 269 ASN Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 19 ILE Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 133 HIS Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 229 VAL Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 269 ASN Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 357 ILE Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 33 PHE Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 53 LYS Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 215 TYR Chi-restraints excluded: chain F residue 229 VAL Chi-restraints excluded: chain F residue 233 SER Chi-restraints excluded: chain F residue 240 ASP Chi-restraints excluded: chain F residue 269 ASN Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain G residue 19 ILE Chi-restraints excluded: chain G residue 53 LYS Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 240 ASP Chi-restraints excluded: chain G residue 274 SER Chi-restraints excluded: chain G residue 302 VAL Chi-restraints excluded: chain G residue 353 VAL Chi-restraints excluded: chain G residue 374 VAL Chi-restraints excluded: chain K residue 19 ILE Chi-restraints excluded: chain K residue 121 PHE Chi-restraints excluded: chain K residue 229 VAL Chi-restraints excluded: chain K residue 233 SER Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 302 VAL Chi-restraints excluded: chain K residue 307 THR Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain K residue 350 GLN Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 14 ILE Chi-restraints excluded: chain I residue 19 ILE Chi-restraints excluded: chain I residue 33 PHE Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 53 LYS Chi-restraints excluded: chain I residue 229 VAL Chi-restraints excluded: chain I residue 240 ASP Chi-restraints excluded: chain I residue 283 ARG Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain I residue 307 THR Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 215 TYR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain O residue 379 LEU Chi-restraints excluded: chain M residue 14 ILE Chi-restraints excluded: chain M residue 19 ILE Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 233 SER Chi-restraints excluded: chain M residue 240 ASP Chi-restraints excluded: chain M residue 302 VAL Chi-restraints excluded: chain M residue 307 THR Chi-restraints excluded: chain M residue 332 ILE Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 14 ILE Chi-restraints excluded: chain Q residue 19 ILE Chi-restraints excluded: chain Q residue 33 PHE Chi-restraints excluded: chain Q residue 53 LYS Chi-restraints excluded: chain Q residue 219 SER Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 240 ASP Chi-restraints excluded: chain Q residue 283 ARG Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 302 VAL Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain H residue 12 VAL Chi-restraints excluded: chain H residue 17 ARG Chi-restraints excluded: chain H residue 19 ILE Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 33 PHE Chi-restraints excluded: chain H residue 53 LYS Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 215 TYR Chi-restraints excluded: chain H residue 229 VAL Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 348 LEU Chi-restraints excluded: chain H residue 357 ILE Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 133 HIS Chi-restraints excluded: chain L residue 229 VAL Chi-restraints excluded: chain L residue 233 SER Chi-restraints excluded: chain L residue 240 ASP Chi-restraints excluded: chain L residue 302 VAL Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain J residue 19 ILE Chi-restraints excluded: chain J residue 33 PHE Chi-restraints excluded: chain J residue 116 ASP Chi-restraints excluded: chain J residue 120 ARG Chi-restraints excluded: chain J residue 215 TYR Chi-restraints excluded: chain J residue 229 VAL Chi-restraints excluded: chain J residue 240 ASP Chi-restraints excluded: chain J residue 269 ASN Chi-restraints excluded: chain J residue 294 ILE Chi-restraints excluded: chain J residue 332 ILE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain P residue 12 VAL Chi-restraints excluded: chain P residue 19 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 33 PHE Chi-restraints excluded: chain P residue 53 LYS Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 146 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 172 ASN Chi-restraints excluded: chain P residue 215 TYR Chi-restraints excluded: chain P residue 229 VAL Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 302 VAL Chi-restraints excluded: chain P residue 332 ILE Chi-restraints excluded: chain P residue 348 LEU Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain N residue 19 ILE Chi-restraints excluded: chain N residue 33 PHE Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 294 ILE Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 332 ILE Chi-restraints excluded: chain N residue 348 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 19 ILE Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 215 TYR Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 240 ASP Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 332 ILE Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain X residue 14 ILE Chi-restraints excluded: chain X residue 19 ILE Chi-restraints excluded: chain X residue 33 PHE Chi-restraints excluded: chain X residue 48 LEU Chi-restraints excluded: chain X residue 53 LYS Chi-restraints excluded: chain X residue 215 TYR Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain X residue 230 THR Chi-restraints excluded: chain X residue 233 SER Chi-restraints excluded: chain X residue 269 ASN Chi-restraints excluded: chain X residue 294 ILE Chi-restraints excluded: chain X residue 302 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 374 VAL Chi-restraints excluded: chain d residue 12 VAL Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 53 LYS Chi-restraints excluded: chain d residue 146 LEU Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 186 GLN Chi-restraints excluded: chain d residue 215 TYR Chi-restraints excluded: chain d residue 219 SER Chi-restraints excluded: chain d residue 229 VAL Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 53 LYS Chi-restraints excluded: chain a residue 133 HIS Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 215 TYR Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 240 ASP Chi-restraints excluded: chain a residue 294 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain j residue 14 ILE Chi-restraints excluded: chain j residue 33 PHE Chi-restraints excluded: chain j residue 53 LYS Chi-restraints excluded: chain j residue 133 HIS Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 215 TYR Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 233 SER Chi-restraints excluded: chain j residue 240 ASP Chi-restraints excluded: chain j residue 269 ASN Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 304 ARG Chi-restraints excluded: chain j residue 332 ILE Chi-restraints excluded: chain j residue 372 VAL Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain g residue 12 VAL Chi-restraints excluded: chain g residue 14 ILE Chi-restraints excluded: chain g residue 19 ILE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 53 LYS Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 186 GLN Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 372 VAL Chi-restraints excluded: chain m residue 19 ILE Chi-restraints excluded: chain m residue 48 LEU Chi-restraints excluded: chain m residue 53 LYS Chi-restraints excluded: chain m residue 116 ASP Chi-restraints excluded: chain m residue 157 ASP Chi-restraints excluded: chain m residue 215 TYR Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain m residue 245 CYS Chi-restraints excluded: chain m residue 294 ILE Chi-restraints excluded: chain m residue 302 VAL Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain U residue 3 ILE Chi-restraints excluded: chain U residue 12 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 62 THR Chi-restraints excluded: chain U residue 66 ARG Chi-restraints excluded: chain U residue 67 ARG Chi-restraints excluded: chain U residue 102 THR Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 135 GLU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 6 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 62 THR Chi-restraints excluded: chain T residue 67 ARG Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 25 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 67 ARG Chi-restraints excluded: chain W residue 102 THR Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 12 LEU Chi-restraints excluded: chain V residue 49 ILE Chi-restraints excluded: chain V residue 54 GLU Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 67 ARG Chi-restraints excluded: chain V residue 102 THR Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 134 LEU Chi-restraints excluded: chain V residue 135 GLU Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 67 ARG Chi-restraints excluded: chain Z residue 100 VAL Chi-restraints excluded: chain Z residue 102 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain Y residue 3 ILE Chi-restraints excluded: chain Y residue 12 LEU Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 57 GLU Chi-restraints excluded: chain Y residue 59 LYS Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 66 ARG Chi-restraints excluded: chain Y residue 67 ARG Chi-restraints excluded: chain Y residue 82 ASN Chi-restraints excluded: chain Y residue 100 VAL Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 109 GLU Chi-restraints excluded: chain Y residue 134 LEU Chi-restraints excluded: chain Y residue 162 MET Chi-restraints excluded: chain Y residue 164 ASN Chi-restraints excluded: chain e residue 3 ILE Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 67 ARG Chi-restraints excluded: chain e residue 82 ASN Chi-restraints excluded: chain e residue 102 THR Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 109 GLU Chi-restraints excluded: chain b residue 3 ILE Chi-restraints excluded: chain b residue 47 VAL Chi-restraints excluded: chain b residue 62 THR Chi-restraints excluded: chain b residue 67 ARG Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 109 GLU Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain k residue 3 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 57 GLU Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 62 THR Chi-restraints excluded: chain k residue 67 ARG Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 103 LEU Chi-restraints excluded: chain k residue 109 GLU Chi-restraints excluded: chain k residue 162 MET Chi-restraints excluded: chain k residue 164 ASN Chi-restraints excluded: chain h residue 3 ILE Chi-restraints excluded: chain h residue 12 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 54 GLU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 67 ARG Chi-restraints excluded: chain h residue 75 LEU Chi-restraints excluded: chain h residue 82 ASN Chi-restraints excluded: chain h residue 102 THR Chi-restraints excluded: chain h residue 103 LEU Chi-restraints excluded: chain h residue 109 GLU Chi-restraints excluded: chain h residue 116 LYS Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 47 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 62 THR Chi-restraints excluded: chain n residue 67 ARG Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 109 GLU Chi-restraints excluded: chain n residue 134 LEU Chi-restraints excluded: chain c residue 3 ILE Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 57 GLU Chi-restraints excluded: chain c residue 67 ARG Chi-restraints excluded: chain c residue 82 ASN Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 103 LEU Chi-restraints excluded: chain c residue 106 LEU Chi-restraints excluded: chain c residue 109 GLU Chi-restraints excluded: chain c residue 134 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain i residue 3 ILE Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 12 LEU Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 54 GLU Chi-restraints excluded: chain i residue 82 ASN Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 103 LEU Chi-restraints excluded: chain i residue 109 GLU Chi-restraints excluded: chain f residue 3 ILE Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 57 GLU Chi-restraints excluded: chain f residue 67 ARG Chi-restraints excluded: chain f residue 82 ASN Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 109 GLU Chi-restraints excluded: chain f residue 159 LEU Chi-restraints excluded: chain f residue 166 LEU Chi-restraints excluded: chain o residue 3 ILE Chi-restraints excluded: chain o residue 5 GLN Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 57 GLU Chi-restraints excluded: chain o residue 67 ARG Chi-restraints excluded: chain o residue 82 ASN Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 103 LEU Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 109 GLU Chi-restraints excluded: chain o residue 134 LEU Chi-restraints excluded: chain l residue 3 ILE Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 59 LYS Chi-restraints excluded: chain l residue 67 ARG Chi-restraints excluded: chain l residue 82 ASN Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 109 GLU Chi-restraints excluded: chain p residue 3 ILE Chi-restraints excluded: chain p residue 8 THR Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 37 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 57 GLU Chi-restraints excluded: chain p residue 67 ARG Chi-restraints excluded: chain p residue 82 ASN Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 103 LEU Chi-restraints excluded: chain p residue 106 LEU Chi-restraints excluded: chain p residue 109 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain q residue 3 ILE Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 37 GLN Chi-restraints excluded: chain q residue 59 LYS Chi-restraints excluded: chain q residue 67 ARG Chi-restraints excluded: chain q residue 96 SER Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 109 GLU Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 49 ILE Chi-restraints excluded: chain s residue 54 GLU Chi-restraints excluded: chain s residue 57 GLU Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 75 LEU Chi-restraints excluded: chain s residue 96 SER Chi-restraints excluded: chain s residue 103 LEU Chi-restraints excluded: chain s residue 109 GLU Chi-restraints excluded: chain s residue 114 ASP Chi-restraints excluded: chain s residue 116 LYS Chi-restraints excluded: chain r residue 3 ILE Chi-restraints excluded: chain r residue 17 VAL Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 66 ARG Chi-restraints excluded: chain r residue 67 ARG Chi-restraints excluded: chain r residue 96 SER Chi-restraints excluded: chain r residue 102 THR Chi-restraints excluded: chain r residue 103 LEU Chi-restraints excluded: chain r residue 109 GLU Chi-restraints excluded: chain r residue 162 MET Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 67 ARG Chi-restraints excluded: chain u residue 96 SER Chi-restraints excluded: chain u residue 103 LEU Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain u residue 134 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 49 ILE Chi-restraints excluded: chain t residue 57 GLU Chi-restraints excluded: chain t residue 62 THR Chi-restraints excluded: chain t residue 75 LEU Chi-restraints excluded: chain t residue 96 SER Chi-restraints excluded: chain t residue 103 LEU Chi-restraints excluded: chain t residue 109 GLU Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 37 GLN Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain v residue 66 ARG Chi-restraints excluded: chain v residue 67 ARG Chi-restraints excluded: chain v residue 96 SER Chi-restraints excluded: chain v residue 102 THR Chi-restraints excluded: chain v residue 103 LEU Chi-restraints excluded: chain v residue 109 GLU Chi-restraints excluded: chain v residue 134 LEU Chi-restraints excluded: chain v residue 162 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 816 optimal weight: 10.0000 chunk 1095 optimal weight: 9.9990 chunk 314 optimal weight: 9.9990 chunk 948 optimal weight: 1.9990 chunk 151 optimal weight: 0.1980 chunk 285 optimal weight: 1.9990 chunk 1029 optimal weight: 9.9990 chunk 430 optimal weight: 7.9990 chunk 1057 optimal weight: 0.4980 chunk 130 optimal weight: 10.0000 chunk 189 optimal weight: 6.9990 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 186 GLN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 350 GLN ** G 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 350 GLN ** O 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 124 GLN ** L 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 124 GLN L 137 GLN L 186 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 GLN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 137 GLN N 186 GLN ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 74 ASN d 186 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 122 ASN a 186 GLN ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 74 ASN g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 122 ASN m 193 ASN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 164 ASN T 5 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 37 GLN ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.132081 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.120618 restraints weight = 156810.638| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.123296 restraints weight = 77708.908| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.125013 restraints weight = 45377.041| |-----------------------------------------------------------------------------| r_work (final): 0.3323 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.5672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 101568 Z= 0.254 Angle : 0.687 13.478 138120 Z= 0.356 Chirality : 0.046 0.331 15648 Planarity : 0.005 0.089 18216 Dihedral : 7.439 88.135 14531 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 15.05 Ramachandran Plot: Outliers : 1.53 % Allowed : 11.49 % Favored : 86.97 % Rotamer: Outliers : 6.31 % Allowed : 24.72 % Favored : 68.97 % 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: -1.78 (0.08), residues: 13128 helix: 1.36 (0.09), residues: 3360 sheet: -2.50 (0.10), residues: 2472 loop : -1.99 (0.08), residues: 7296 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP P 188 HIS 0.004 0.001 HIS g 5 PHE 0.026 0.002 PHE H 321 TYR 0.031 0.002 TYR e 142 ARG 0.010 0.001 ARG g 126 =============================================================================== Job complete usr+sys time: 50939.16 seconds wall clock time: 879 minutes 17.60 seconds (52757.60 seconds total)