Starting phenix.real_space_refine on Thu Mar 21 05:00:26 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9r_6271/03_2024/3j9r_6271.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9r_6271/03_2024/3j9r_6271.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9r_6271/03_2024/3j9r_6271.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9r_6271/03_2024/3j9r_6271.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9r_6271/03_2024/3j9r_6271.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9r_6271/03_2024/3j9r_6271.pdb" } resolution = 3.9 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= 0.002 sd= 0.017 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 65412 2.51 5 N 18144 2.21 5 O 19980 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 13": "OD1" <-> "OD2" Residue "A ASP 54": "OD1" <-> "OD2" Residue "A PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 92": "OE1" <-> "OE2" Residue "A ASP 116": "OD1" <-> "OD2" Residue "A GLU 148": "OE1" <-> "OE2" Residue "A ASP 157": "OD1" <-> "OD2" Residue "A ASP 163": "OD1" <-> "OD2" Residue "A TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 214": "OE1" <-> "OE2" Residue "A PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 240": "OD1" <-> "OD2" Residue "A ASP 261": "OD1" <-> "OD2" Residue "A ASP 262": "OD1" <-> "OD2" Residue "A TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 288": "OD1" <-> "OD2" Residue "A TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 324": "OD1" <-> "OD2" Residue "A PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 341": "OD1" <-> "OD2" Residue "A PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 361": "OD1" <-> "OD2" Residue "A GLU 373": "OE1" <-> "OE2" Residue "A ASP 384": "OD1" <-> "OD2" Residue "B PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 13": "OD1" <-> "OD2" Residue "B ASP 54": "OD1" <-> "OD2" Residue "B PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 92": "OE1" <-> "OE2" Residue "B ASP 116": "OD1" <-> "OD2" Residue "B GLU 148": "OE1" <-> "OE2" Residue "B ASP 157": "OD1" <-> "OD2" Residue "B ASP 163": "OD1" <-> "OD2" Residue "B TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 214": "OE1" <-> "OE2" Residue "B PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 240": "OD1" <-> "OD2" Residue "B ASP 261": "OD1" <-> "OD2" Residue "B ASP 262": "OD1" <-> "OD2" Residue "B TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 288": "OD1" <-> "OD2" Residue "B TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 324": "OD1" <-> "OD2" Residue "B PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 341": "OD1" <-> "OD2" Residue "B PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 361": "OD1" <-> "OD2" Residue "B GLU 373": "OE1" <-> "OE2" Residue "B ASP 384": "OD1" <-> "OD2" Residue "F PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 13": "OD1" <-> "OD2" Residue "F ASP 54": "OD1" <-> "OD2" Residue "F PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 92": "OE1" <-> "OE2" Residue "F ASP 116": "OD1" <-> "OD2" Residue "F GLU 148": "OE1" <-> "OE2" Residue "F ASP 157": "OD1" <-> "OD2" Residue "F ASP 163": "OD1" <-> "OD2" Residue "F TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 214": "OE1" <-> "OE2" Residue "F PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 240": "OD1" <-> "OD2" Residue "F ASP 261": "OD1" <-> "OD2" Residue "F ASP 262": "OD1" <-> "OD2" Residue "F TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 288": "OD1" <-> "OD2" Residue "F TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 324": "OD1" <-> "OD2" Residue "F PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 341": "OD1" <-> "OD2" Residue "F PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 361": "OD1" <-> "OD2" Residue "F GLU 373": "OE1" <-> "OE2" Residue "F ASP 384": "OD1" <-> "OD2" Residue "E PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 13": "OD1" <-> "OD2" Residue "E ASP 54": "OD1" <-> "OD2" Residue "E PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 92": "OE1" <-> "OE2" Residue "E ASP 116": "OD1" <-> "OD2" Residue "E GLU 148": "OE1" <-> "OE2" Residue "E ASP 157": "OD1" <-> "OD2" Residue "E ASP 163": "OD1" <-> "OD2" Residue "E TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 214": "OE1" <-> "OE2" Residue "E PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 240": "OD1" <-> "OD2" Residue "E ASP 261": "OD1" <-> "OD2" Residue "E ASP 262": "OD1" <-> "OD2" Residue "E TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 288": "OD1" <-> "OD2" Residue "E TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 324": "OD1" <-> "OD2" Residue "E PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 341": "OD1" <-> "OD2" Residue "E PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 361": "OD1" <-> "OD2" Residue "E GLU 373": "OE1" <-> "OE2" Residue "E ASP 384": "OD1" <-> "OD2" Residue "D PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 13": "OD1" <-> "OD2" Residue "D ASP 54": "OD1" <-> "OD2" Residue "D PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 92": "OE1" <-> "OE2" Residue "D ASP 116": "OD1" <-> "OD2" Residue "D GLU 148": "OE1" <-> "OE2" Residue "D ASP 157": "OD1" <-> "OD2" Residue "D ASP 163": "OD1" <-> "OD2" Residue "D TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 214": "OE1" <-> "OE2" Residue "D PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 240": "OD1" <-> "OD2" Residue "D ASP 261": "OD1" <-> "OD2" Residue "D ASP 262": "OD1" <-> "OD2" Residue "D TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 288": "OD1" <-> "OD2" Residue "D TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 324": "OD1" <-> "OD2" Residue "D PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 341": "OD1" <-> "OD2" Residue "D PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 361": "OD1" <-> "OD2" Residue "D GLU 373": "OE1" <-> "OE2" Residue "D ASP 384": "OD1" <-> "OD2" Residue "C PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 13": "OD1" <-> "OD2" Residue "C ASP 54": "OD1" <-> "OD2" Residue "C PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 92": "OE1" <-> "OE2" Residue "C ASP 116": "OD1" <-> "OD2" Residue "C GLU 148": "OE1" <-> "OE2" Residue "C ASP 157": "OD1" <-> "OD2" Residue "C ASP 163": "OD1" <-> "OD2" Residue "C TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 214": "OE1" <-> "OE2" Residue "C PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 240": "OD1" <-> "OD2" Residue "C ASP 261": "OD1" <-> "OD2" Residue "C ASP 262": "OD1" <-> "OD2" Residue "C TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 288": "OD1" <-> "OD2" Residue "C TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 324": "OD1" <-> "OD2" Residue "C PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 341": "OD1" <-> "OD2" Residue "C PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 361": "OD1" <-> "OD2" Residue "C GLU 373": "OE1" <-> "OE2" Residue "C ASP 384": "OD1" <-> "OD2" Residue "0 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 13": "OD1" <-> "OD2" Residue "0 ASP 54": "OD1" <-> "OD2" Residue "0 PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 92": "OE1" <-> "OE2" Residue "0 ASP 116": "OD1" <-> "OD2" Residue "0 GLU 148": "OE1" <-> "OE2" Residue "0 ASP 157": "OD1" <-> "OD2" Residue "0 ASP 163": "OD1" <-> "OD2" Residue "0 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 214": "OE1" <-> "OE2" Residue "0 PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 240": "OD1" <-> "OD2" Residue "0 ASP 261": "OD1" <-> "OD2" Residue "0 ASP 262": "OD1" <-> "OD2" Residue "0 TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 288": "OD1" <-> "OD2" Residue "0 TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 324": "OD1" <-> "OD2" Residue "0 PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 341": "OD1" <-> "OD2" Residue "0 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 361": "OD1" <-> "OD2" Residue "0 GLU 373": "OE1" <-> "OE2" Residue "0 ASP 384": "OD1" <-> "OD2" Residue "1 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 13": "OD1" <-> "OD2" Residue "1 ASP 54": "OD1" <-> "OD2" Residue "1 PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 92": "OE1" <-> "OE2" Residue "1 ASP 116": "OD1" <-> "OD2" Residue "1 GLU 148": "OE1" <-> "OE2" Residue "1 ASP 157": "OD1" <-> "OD2" Residue "1 ASP 163": "OD1" <-> "OD2" Residue "1 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 214": "OE1" <-> "OE2" Residue "1 PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 240": "OD1" <-> "OD2" Residue "1 ASP 261": "OD1" <-> "OD2" Residue "1 ASP 262": "OD1" <-> "OD2" Residue "1 TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 288": "OD1" <-> "OD2" Residue "1 TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 324": "OD1" <-> "OD2" Residue "1 PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 341": "OD1" <-> "OD2" Residue "1 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 361": "OD1" <-> "OD2" Residue "1 GLU 373": "OE1" <-> "OE2" Residue "1 ASP 384": "OD1" <-> "OD2" Residue "5 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 13": "OD1" <-> "OD2" Residue "5 ASP 54": "OD1" <-> "OD2" Residue "5 PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 92": "OE1" <-> "OE2" Residue "5 ASP 116": "OD1" <-> "OD2" Residue "5 GLU 148": "OE1" <-> "OE2" Residue "5 ASP 157": "OD1" <-> "OD2" Residue "5 ASP 163": "OD1" <-> "OD2" Residue "5 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 214": "OE1" <-> "OE2" Residue "5 PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 240": "OD1" <-> "OD2" Residue "5 ASP 261": "OD1" <-> "OD2" Residue "5 ASP 262": "OD1" <-> "OD2" Residue "5 TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 288": "OD1" <-> "OD2" Residue "5 TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 324": "OD1" <-> "OD2" Residue "5 PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 341": "OD1" <-> "OD2" Residue "5 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 361": "OD1" <-> "OD2" Residue "5 GLU 373": "OE1" <-> "OE2" Residue "5 ASP 384": "OD1" <-> "OD2" Residue "4 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 13": "OD1" <-> "OD2" Residue "4 ASP 54": "OD1" <-> "OD2" Residue "4 PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 92": "OE1" <-> "OE2" Residue "4 ASP 116": "OD1" <-> "OD2" Residue "4 GLU 148": "OE1" <-> "OE2" Residue "4 ASP 157": "OD1" <-> "OD2" Residue "4 ASP 163": "OD1" <-> "OD2" Residue "4 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 214": "OE1" <-> "OE2" Residue "4 PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 240": "OD1" <-> "OD2" Residue "4 ASP 261": "OD1" <-> "OD2" Residue "4 ASP 262": "OD1" <-> "OD2" Residue "4 TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 288": "OD1" <-> "OD2" Residue "4 TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 324": "OD1" <-> "OD2" Residue "4 PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 341": "OD1" <-> "OD2" Residue "4 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 361": "OD1" <-> "OD2" Residue "4 GLU 373": "OE1" <-> "OE2" Residue "4 ASP 384": "OD1" <-> "OD2" Residue "3 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 13": "OD1" <-> "OD2" Residue "3 ASP 54": "OD1" <-> "OD2" Residue "3 PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 92": "OE1" <-> "OE2" Residue "3 ASP 116": "OD1" <-> "OD2" Residue "3 GLU 148": "OE1" <-> "OE2" Residue "3 ASP 157": "OD1" <-> "OD2" Residue "3 ASP 163": "OD1" <-> "OD2" Residue "3 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 214": "OE1" <-> "OE2" Residue "3 PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 240": "OD1" <-> "OD2" Residue "3 ASP 261": "OD1" <-> "OD2" Residue "3 ASP 262": "OD1" <-> "OD2" Residue "3 TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 288": "OD1" <-> "OD2" Residue "3 TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 324": "OD1" <-> "OD2" Residue "3 PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 341": "OD1" <-> "OD2" Residue "3 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 361": "OD1" <-> "OD2" Residue "3 GLU 373": "OE1" <-> "OE2" Residue "3 ASP 384": "OD1" <-> "OD2" Residue "2 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 13": "OD1" <-> "OD2" Residue "2 ASP 54": "OD1" <-> "OD2" Residue "2 PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 92": "OE1" <-> "OE2" Residue "2 ASP 116": "OD1" <-> "OD2" Residue "2 GLU 148": "OE1" <-> "OE2" Residue "2 ASP 157": "OD1" <-> "OD2" Residue "2 ASP 163": "OD1" <-> "OD2" Residue "2 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 214": "OE1" <-> "OE2" Residue "2 PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 240": "OD1" <-> "OD2" Residue "2 ASP 261": "OD1" <-> "OD2" Residue "2 ASP 262": "OD1" <-> "OD2" Residue "2 TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 288": "OD1" <-> "OD2" Residue "2 TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 324": "OD1" <-> "OD2" Residue "2 PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 341": "OD1" <-> "OD2" Residue "2 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 361": "OD1" <-> "OD2" Residue "2 GLU 373": "OE1" <-> "OE2" Residue "2 ASP 384": "OD1" <-> "OD2" Residue "G PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 13": "OD1" <-> "OD2" Residue "G ASP 54": "OD1" <-> "OD2" Residue "G PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 92": "OE1" <-> "OE2" Residue "G ASP 116": "OD1" <-> "OD2" Residue "G GLU 148": "OE1" <-> "OE2" Residue "G ASP 157": "OD1" <-> "OD2" Residue "G ASP 163": "OD1" <-> "OD2" Residue "G TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 214": "OE1" <-> "OE2" Residue "G PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 240": "OD1" <-> "OD2" Residue "G ASP 261": "OD1" <-> "OD2" Residue "G ASP 262": "OD1" <-> "OD2" Residue "G TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 288": "OD1" <-> "OD2" Residue "G TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 324": "OD1" <-> "OD2" Residue "G PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 341": "OD1" <-> "OD2" Residue "G PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 361": "OD1" <-> "OD2" Residue "G GLU 373": "OE1" <-> "OE2" Residue "G ASP 384": "OD1" <-> "OD2" Residue "H PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 13": "OD1" <-> "OD2" Residue "H ASP 54": "OD1" <-> "OD2" Residue "H PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 92": "OE1" <-> "OE2" Residue "H ASP 116": "OD1" <-> "OD2" Residue "H GLU 148": "OE1" <-> "OE2" Residue "H ASP 157": "OD1" <-> "OD2" Residue "H ASP 163": "OD1" <-> "OD2" Residue "H TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 214": "OE1" <-> "OE2" Residue "H PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 240": "OD1" <-> "OD2" Residue "H ASP 261": "OD1" <-> "OD2" Residue "H ASP 262": "OD1" <-> "OD2" Residue "H TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 288": "OD1" <-> "OD2" Residue "H TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 324": "OD1" <-> "OD2" Residue "H PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 341": "OD1" <-> "OD2" Residue "H PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 361": "OD1" <-> "OD2" Residue "H GLU 373": "OE1" <-> "OE2" Residue "H ASP 384": "OD1" <-> "OD2" Residue "L PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 13": "OD1" <-> "OD2" Residue "L ASP 54": "OD1" <-> "OD2" Residue "L PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 92": "OE1" <-> "OE2" Residue "L ASP 116": "OD1" <-> "OD2" Residue "L GLU 148": "OE1" <-> "OE2" Residue "L ASP 157": "OD1" <-> "OD2" Residue "L ASP 163": "OD1" <-> "OD2" Residue "L TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 214": "OE1" <-> "OE2" Residue "L PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 240": "OD1" <-> "OD2" Residue "L ASP 261": "OD1" <-> "OD2" Residue "L ASP 262": "OD1" <-> "OD2" Residue "L TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 288": "OD1" <-> "OD2" Residue "L TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 324": "OD1" <-> "OD2" Residue "L PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 341": "OD1" <-> "OD2" Residue "L PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 361": "OD1" <-> "OD2" Residue "L GLU 373": "OE1" <-> "OE2" Residue "L ASP 384": "OD1" <-> "OD2" Residue "K PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 13": "OD1" <-> "OD2" Residue "K ASP 54": "OD1" <-> "OD2" Residue "K PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 92": "OE1" <-> "OE2" Residue "K ASP 116": "OD1" <-> "OD2" Residue "K GLU 148": "OE1" <-> "OE2" Residue "K ASP 157": "OD1" <-> "OD2" Residue "K ASP 163": "OD1" <-> "OD2" Residue "K TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 214": "OE1" <-> "OE2" Residue "K PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 240": "OD1" <-> "OD2" Residue "K ASP 261": "OD1" <-> "OD2" Residue "K ASP 262": "OD1" <-> "OD2" Residue "K TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 288": "OD1" <-> "OD2" Residue "K TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 324": "OD1" <-> "OD2" Residue "K PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 341": "OD1" <-> "OD2" Residue "K PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 361": "OD1" <-> "OD2" Residue "K GLU 373": "OE1" <-> "OE2" Residue "K ASP 384": "OD1" <-> "OD2" Residue "J PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 13": "OD1" <-> "OD2" Residue "J ASP 54": "OD1" <-> "OD2" Residue "J PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 92": "OE1" <-> "OE2" Residue "J ASP 116": "OD1" <-> "OD2" Residue "J GLU 148": "OE1" <-> "OE2" Residue "J ASP 157": "OD1" <-> "OD2" Residue "J ASP 163": "OD1" <-> "OD2" Residue "J TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 214": "OE1" <-> "OE2" Residue "J PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 240": "OD1" <-> "OD2" Residue "J ASP 261": "OD1" <-> "OD2" Residue "J ASP 262": "OD1" <-> "OD2" Residue "J TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 288": "OD1" <-> "OD2" Residue "J TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 324": "OD1" <-> "OD2" Residue "J PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 341": "OD1" <-> "OD2" Residue "J PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 361": "OD1" <-> "OD2" Residue "J GLU 373": "OE1" <-> "OE2" Residue "J ASP 384": "OD1" <-> "OD2" Residue "I PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 13": "OD1" <-> "OD2" Residue "I ASP 54": "OD1" <-> "OD2" Residue "I PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 92": "OE1" <-> "OE2" Residue "I ASP 116": "OD1" <-> "OD2" Residue "I GLU 148": "OE1" <-> "OE2" Residue "I ASP 157": "OD1" <-> "OD2" Residue "I ASP 163": "OD1" <-> "OD2" Residue "I TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 214": "OE1" <-> "OE2" Residue "I PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 240": "OD1" <-> "OD2" Residue "I ASP 261": "OD1" <-> "OD2" Residue "I ASP 262": "OD1" <-> "OD2" Residue "I TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 288": "OD1" <-> "OD2" Residue "I TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 324": "OD1" <-> "OD2" Residue "I PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 341": "OD1" <-> "OD2" Residue "I PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 361": "OD1" <-> "OD2" Residue "I GLU 373": "OE1" <-> "OE2" Residue "I ASP 384": "OD1" <-> "OD2" Residue "M PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 13": "OD1" <-> "OD2" Residue "M ASP 54": "OD1" <-> "OD2" Residue "M PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 92": "OE1" <-> "OE2" Residue "M ASP 116": "OD1" <-> "OD2" Residue "M GLU 148": "OE1" <-> "OE2" Residue "M ASP 157": "OD1" <-> "OD2" Residue "M ASP 163": "OD1" <-> "OD2" Residue "M TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 214": "OE1" <-> "OE2" Residue "M PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 240": "OD1" <-> "OD2" Residue "M ASP 261": "OD1" <-> "OD2" Residue "M ASP 262": "OD1" <-> "OD2" Residue "M TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 288": "OD1" <-> "OD2" Residue "M TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 324": "OD1" <-> "OD2" Residue "M PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 341": "OD1" <-> "OD2" Residue "M PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 361": "OD1" <-> "OD2" Residue "M GLU 373": "OE1" <-> "OE2" Residue "M ASP 384": "OD1" <-> "OD2" Residue "N PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 13": "OD1" <-> "OD2" Residue "N ASP 54": "OD1" <-> "OD2" Residue "N PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 92": "OE1" <-> "OE2" Residue "N ASP 116": "OD1" <-> "OD2" Residue "N GLU 148": "OE1" <-> "OE2" Residue "N ASP 157": "OD1" <-> "OD2" Residue "N ASP 163": "OD1" <-> "OD2" Residue "N TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 214": "OE1" <-> "OE2" Residue "N PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 240": "OD1" <-> "OD2" Residue "N ASP 261": "OD1" <-> "OD2" Residue "N ASP 262": "OD1" <-> "OD2" Residue "N TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 288": "OD1" <-> "OD2" Residue "N TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 324": "OD1" <-> "OD2" Residue "N PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 341": "OD1" <-> "OD2" Residue "N PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 361": "OD1" <-> "OD2" Residue "N GLU 373": "OE1" <-> "OE2" Residue "N ASP 384": "OD1" <-> "OD2" Residue "R PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 13": "OD1" <-> "OD2" Residue "R ASP 54": "OD1" <-> "OD2" Residue "R PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 92": "OE1" <-> "OE2" Residue "R ASP 116": "OD1" <-> "OD2" Residue "R GLU 148": "OE1" <-> "OE2" Residue "R ASP 157": "OD1" <-> "OD2" Residue "R ASP 163": "OD1" <-> "OD2" Residue "R TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 214": "OE1" <-> "OE2" Residue "R PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 240": "OD1" <-> "OD2" Residue "R ASP 261": "OD1" <-> "OD2" Residue "R ASP 262": "OD1" <-> "OD2" Residue "R TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 288": "OD1" <-> "OD2" Residue "R TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 324": "OD1" <-> "OD2" Residue "R PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 341": "OD1" <-> "OD2" Residue "R PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 361": "OD1" <-> "OD2" Residue "R GLU 373": "OE1" <-> "OE2" Residue "R ASP 384": "OD1" <-> "OD2" Residue "Q PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 13": "OD1" <-> "OD2" Residue "Q ASP 54": "OD1" <-> "OD2" Residue "Q PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 92": "OE1" <-> "OE2" Residue "Q ASP 116": "OD1" <-> "OD2" Residue "Q GLU 148": "OE1" <-> "OE2" Residue "Q ASP 157": "OD1" <-> "OD2" Residue "Q ASP 163": "OD1" <-> "OD2" Residue "Q TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 214": "OE1" <-> "OE2" Residue "Q PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 240": "OD1" <-> "OD2" Residue "Q ASP 261": "OD1" <-> "OD2" Residue "Q ASP 262": "OD1" <-> "OD2" Residue "Q TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 288": "OD1" <-> "OD2" Residue "Q TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 324": "OD1" <-> "OD2" Residue "Q PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 341": "OD1" <-> "OD2" Residue "Q PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 361": "OD1" <-> "OD2" Residue "Q GLU 373": "OE1" <-> "OE2" Residue "Q ASP 384": "OD1" <-> "OD2" Residue "P PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 13": "OD1" <-> "OD2" Residue "P ASP 54": "OD1" <-> "OD2" Residue "P PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 92": "OE1" <-> "OE2" Residue "P ASP 116": "OD1" <-> "OD2" Residue "P GLU 148": "OE1" <-> "OE2" Residue "P ASP 157": "OD1" <-> "OD2" Residue "P ASP 163": "OD1" <-> "OD2" Residue "P TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 214": "OE1" <-> "OE2" Residue "P PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 240": "OD1" <-> "OD2" Residue "P ASP 261": "OD1" <-> "OD2" Residue "P ASP 262": "OD1" <-> "OD2" Residue "P TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 288": "OD1" <-> "OD2" Residue "P TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 324": "OD1" <-> "OD2" Residue "P PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 341": "OD1" <-> "OD2" Residue "P PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 361": "OD1" <-> "OD2" Residue "P GLU 373": "OE1" <-> "OE2" Residue "P ASP 384": "OD1" <-> "OD2" Residue "O PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 13": "OD1" <-> "OD2" Residue "O ASP 54": "OD1" <-> "OD2" Residue "O PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 92": "OE1" <-> "OE2" Residue "O ASP 116": "OD1" <-> "OD2" Residue "O GLU 148": "OE1" <-> "OE2" Residue "O ASP 157": "OD1" <-> "OD2" Residue "O ASP 163": "OD1" <-> "OD2" Residue "O TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 214": "OE1" <-> "OE2" Residue "O PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 240": "OD1" <-> "OD2" Residue "O ASP 261": "OD1" <-> "OD2" Residue "O ASP 262": "OD1" <-> "OD2" Residue "O TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 288": "OD1" <-> "OD2" Residue "O TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 324": "OD1" <-> "OD2" Residue "O PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 341": "OD1" <-> "OD2" Residue "O PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 361": "OD1" <-> "OD2" Residue "O GLU 373": "OE1" <-> "OE2" Residue "O ASP 384": "OD1" <-> "OD2" Residue "a PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 13": "OD1" <-> "OD2" Residue "a ASP 54": "OD1" <-> "OD2" Residue "a PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 92": "OE1" <-> "OE2" Residue "a ASP 116": "OD1" <-> "OD2" Residue "a GLU 148": "OE1" <-> "OE2" Residue "a ASP 157": "OD1" <-> "OD2" Residue "a ASP 163": "OD1" <-> "OD2" Residue "a TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 214": "OE1" <-> "OE2" Residue "a PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 240": "OD1" <-> "OD2" Residue "a ASP 261": "OD1" <-> "OD2" Residue "a ASP 262": "OD1" <-> "OD2" Residue "a TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 288": "OD1" <-> "OD2" Residue "a TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 324": "OD1" <-> "OD2" Residue "a PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 341": "OD1" <-> "OD2" Residue "a PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 361": "OD1" <-> "OD2" Residue "a GLU 373": "OE1" <-> "OE2" Residue "a ASP 384": "OD1" <-> "OD2" Residue "b PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 13": "OD1" <-> "OD2" Residue "b ASP 54": "OD1" <-> "OD2" Residue "b PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 92": "OE1" <-> "OE2" Residue "b ASP 116": "OD1" <-> "OD2" Residue "b GLU 148": "OE1" <-> "OE2" Residue "b ASP 157": "OD1" <-> "OD2" Residue "b ASP 163": "OD1" <-> "OD2" Residue "b TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 214": "OE1" <-> "OE2" Residue "b PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 240": "OD1" <-> "OD2" Residue "b ASP 261": "OD1" <-> "OD2" Residue "b ASP 262": "OD1" <-> "OD2" Residue "b TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 288": "OD1" <-> "OD2" Residue "b TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 324": "OD1" <-> "OD2" Residue "b PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 341": "OD1" <-> "OD2" Residue "b PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 361": "OD1" <-> "OD2" Residue "b GLU 373": "OE1" <-> "OE2" Residue "b ASP 384": "OD1" <-> "OD2" Residue "f PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 13": "OD1" <-> "OD2" Residue "f ASP 54": "OD1" <-> "OD2" Residue "f PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 92": "OE1" <-> "OE2" Residue "f ASP 116": "OD1" <-> "OD2" Residue "f GLU 148": "OE1" <-> "OE2" Residue "f ASP 157": "OD1" <-> "OD2" Residue "f ASP 163": "OD1" <-> "OD2" Residue "f TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 214": "OE1" <-> "OE2" Residue "f PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 240": "OD1" <-> "OD2" Residue "f ASP 261": "OD1" <-> "OD2" Residue "f ASP 262": "OD1" <-> "OD2" Residue "f TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 288": "OD1" <-> "OD2" Residue "f TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 324": "OD1" <-> "OD2" Residue "f PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 341": "OD1" <-> "OD2" Residue "f PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 361": "OD1" <-> "OD2" Residue "f GLU 373": "OE1" <-> "OE2" Residue "f ASP 384": "OD1" <-> "OD2" Residue "e PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 13": "OD1" <-> "OD2" Residue "e ASP 54": "OD1" <-> "OD2" Residue "e PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 92": "OE1" <-> "OE2" Residue "e ASP 116": "OD1" <-> "OD2" Residue "e GLU 148": "OE1" <-> "OE2" Residue "e ASP 157": "OD1" <-> "OD2" Residue "e ASP 163": "OD1" <-> "OD2" Residue "e TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 214": "OE1" <-> "OE2" Residue "e PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 240": "OD1" <-> "OD2" Residue "e ASP 261": "OD1" <-> "OD2" Residue "e ASP 262": "OD1" <-> "OD2" Residue "e TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 288": "OD1" <-> "OD2" Residue "e TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 324": "OD1" <-> "OD2" Residue "e PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 341": "OD1" <-> "OD2" Residue "e PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 361": "OD1" <-> "OD2" Residue "e GLU 373": "OE1" <-> "OE2" Residue "e ASP 384": "OD1" <-> "OD2" Residue "d PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 13": "OD1" <-> "OD2" Residue "d ASP 54": "OD1" <-> "OD2" Residue "d PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 92": "OE1" <-> "OE2" Residue "d ASP 116": "OD1" <-> "OD2" Residue "d GLU 148": "OE1" <-> "OE2" Residue "d ASP 157": "OD1" <-> "OD2" Residue "d ASP 163": "OD1" <-> "OD2" Residue "d TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 214": "OE1" <-> "OE2" Residue "d PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 240": "OD1" <-> "OD2" Residue "d ASP 261": "OD1" <-> "OD2" Residue "d ASP 262": "OD1" <-> "OD2" Residue "d TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 288": "OD1" <-> "OD2" Residue "d TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 324": "OD1" <-> "OD2" Residue "d PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 341": "OD1" <-> "OD2" Residue "d PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 361": "OD1" <-> "OD2" Residue "d GLU 373": "OE1" <-> "OE2" Residue "d ASP 384": "OD1" <-> "OD2" Residue "c PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 13": "OD1" <-> "OD2" Residue "c ASP 54": "OD1" <-> "OD2" Residue "c PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 92": "OE1" <-> "OE2" Residue "c ASP 116": "OD1" <-> "OD2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c ASP 157": "OD1" <-> "OD2" Residue "c ASP 163": "OD1" <-> "OD2" Residue "c TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 214": "OE1" <-> "OE2" Residue "c PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 240": "OD1" <-> "OD2" Residue "c ASP 261": "OD1" <-> "OD2" Residue "c ASP 262": "OD1" <-> "OD2" Residue "c TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 288": "OD1" <-> "OD2" Residue "c TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 324": "OD1" <-> "OD2" Residue "c PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 341": "OD1" <-> "OD2" Residue "c PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 361": "OD1" <-> "OD2" Residue "c GLU 373": "OE1" <-> "OE2" Residue "c ASP 384": "OD1" <-> "OD2" Residue "g PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 13": "OD1" <-> "OD2" Residue "g ASP 54": "OD1" <-> "OD2" Residue "g PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 92": "OE1" <-> "OE2" Residue "g ASP 116": "OD1" <-> "OD2" Residue "g GLU 148": "OE1" <-> "OE2" Residue "g ASP 157": "OD1" <-> "OD2" Residue "g ASP 163": "OD1" <-> "OD2" Residue "g TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 214": "OE1" <-> "OE2" Residue "g PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 240": "OD1" <-> "OD2" Residue "g ASP 261": "OD1" <-> "OD2" Residue "g ASP 262": "OD1" <-> "OD2" Residue "g TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 288": "OD1" <-> "OD2" Residue "g TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 324": "OD1" <-> "OD2" Residue "g PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 341": "OD1" <-> "OD2" Residue "g PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 361": "OD1" <-> "OD2" Residue "g GLU 373": "OE1" <-> "OE2" Residue "g ASP 384": "OD1" <-> "OD2" Residue "h PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 13": "OD1" <-> "OD2" Residue "h ASP 54": "OD1" <-> "OD2" Residue "h PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 92": "OE1" <-> "OE2" Residue "h ASP 116": "OD1" <-> "OD2" Residue "h GLU 148": "OE1" <-> "OE2" Residue "h ASP 157": "OD1" <-> "OD2" Residue "h ASP 163": "OD1" <-> "OD2" Residue "h TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 214": "OE1" <-> "OE2" Residue "h PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 240": "OD1" <-> "OD2" Residue "h ASP 261": "OD1" <-> "OD2" Residue "h ASP 262": "OD1" <-> "OD2" Residue "h TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 288": "OD1" <-> "OD2" Residue "h TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 324": "OD1" <-> "OD2" Residue "h PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 341": "OD1" <-> "OD2" Residue "h PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 361": "OD1" <-> "OD2" Residue "h GLU 373": "OE1" <-> "OE2" Residue "h ASP 384": "OD1" <-> "OD2" Residue "l PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 13": "OD1" <-> "OD2" Residue "l ASP 54": "OD1" <-> "OD2" Residue "l PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 92": "OE1" <-> "OE2" Residue "l ASP 116": "OD1" <-> "OD2" Residue "l GLU 148": "OE1" <-> "OE2" Residue "l ASP 157": "OD1" <-> "OD2" Residue "l ASP 163": "OD1" <-> "OD2" Residue "l TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 214": "OE1" <-> "OE2" Residue "l PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 240": "OD1" <-> "OD2" Residue "l ASP 261": "OD1" <-> "OD2" Residue "l ASP 262": "OD1" <-> "OD2" Residue "l TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 288": "OD1" <-> "OD2" Residue "l TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 324": "OD1" <-> "OD2" Residue "l PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 341": "OD1" <-> "OD2" Residue "l PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 361": "OD1" <-> "OD2" Residue "l GLU 373": "OE1" <-> "OE2" Residue "l ASP 384": "OD1" <-> "OD2" Residue "k PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 13": "OD1" <-> "OD2" Residue "k ASP 54": "OD1" <-> "OD2" Residue "k PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 92": "OE1" <-> "OE2" Residue "k ASP 116": "OD1" <-> "OD2" Residue "k GLU 148": "OE1" <-> "OE2" Residue "k ASP 157": "OD1" <-> "OD2" Residue "k ASP 163": "OD1" <-> "OD2" Residue "k TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 214": "OE1" <-> "OE2" Residue "k PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 240": "OD1" <-> "OD2" Residue "k ASP 261": "OD1" <-> "OD2" Residue "k ASP 262": "OD1" <-> "OD2" Residue "k TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 288": "OD1" <-> "OD2" Residue "k TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 324": "OD1" <-> "OD2" Residue "k PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 341": "OD1" <-> "OD2" Residue "k PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 361": "OD1" <-> "OD2" Residue "k GLU 373": "OE1" <-> "OE2" Residue "k ASP 384": "OD1" <-> "OD2" Residue "j PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 13": "OD1" <-> "OD2" Residue "j ASP 54": "OD1" <-> "OD2" Residue "j PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 92": "OE1" <-> "OE2" Residue "j ASP 116": "OD1" <-> "OD2" Residue "j GLU 148": "OE1" <-> "OE2" Residue "j ASP 157": "OD1" <-> "OD2" Residue "j ASP 163": "OD1" <-> "OD2" Residue "j TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 214": "OE1" <-> "OE2" Residue "j PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 240": "OD1" <-> "OD2" Residue "j ASP 261": "OD1" <-> "OD2" Residue "j ASP 262": "OD1" <-> "OD2" Residue "j TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 288": "OD1" <-> "OD2" Residue "j TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 324": "OD1" <-> "OD2" Residue "j PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 341": "OD1" <-> "OD2" Residue "j PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 361": "OD1" <-> "OD2" Residue "j GLU 373": "OE1" <-> "OE2" Residue "j ASP 384": "OD1" <-> "OD2" Residue "i PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 13": "OD1" <-> "OD2" Residue "i ASP 54": "OD1" <-> "OD2" Residue "i PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 92": "OE1" <-> "OE2" Residue "i ASP 116": "OD1" <-> "OD2" Residue "i GLU 148": "OE1" <-> "OE2" Residue "i ASP 157": "OD1" <-> "OD2" Residue "i ASP 163": "OD1" <-> "OD2" Residue "i TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 214": "OE1" <-> "OE2" Residue "i PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 240": "OD1" <-> "OD2" Residue "i ASP 261": "OD1" <-> "OD2" Residue "i ASP 262": "OD1" <-> "OD2" Residue "i TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 288": "OD1" <-> "OD2" Residue "i TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 324": "OD1" <-> "OD2" Residue "i PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 341": "OD1" <-> "OD2" Residue "i PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 361": "OD1" <-> "OD2" Residue "i GLU 373": "OE1" <-> "OE2" Residue "i ASP 384": "OD1" <-> "OD2" Time to flip residues: 0.27s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 103824 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "B" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "F" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "E" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "D" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "C" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "0" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "1" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "5" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "4" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "3" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "2" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "G" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "H" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "L" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "K" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "J" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "I" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "M" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "N" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "R" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "Q" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "P" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "O" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "a" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "b" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "f" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "e" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "d" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "c" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "g" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "h" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "l" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "k" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "j" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "i" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Time building chain proxies: 40.45, per 1000 atoms: 0.39 Number of scatterers: 103824 At special positions: 0 Unit cell: (241.776, 241.776, 141.312, 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 19980 8.00 N 18144 7.00 C 65412 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: 34.58 Conformation dependent library (CDL) restraints added in 13.9 seconds 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25488 Finding SS restraints... Secondary structure from input PDB file: 468 helices and 246 sheets defined 38.4% alpha, 7.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.02 Creating SS restraints... Processing helix chain 'A' and resid 51 through 60 removed outlier: 3.871A pdb=" N ALA A 58 " --> pdb=" O ASP A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG A 75 " --> pdb=" O ALA A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 90 through 100 removed outlier: 3.662A pdb=" N ALA A 95 " --> pdb=" O PRO A 91 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N SER A 96 " --> pdb=" O GLU A 92 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA A 97 " --> pdb=" O ALA A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 116 Processing helix chain 'A' and resid 117 through 122 Processing helix chain 'A' and resid 136 through 151 removed outlier: 3.723A pdb=" N THR A 141 " --> pdb=" O GLN A 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA A 142 " --> pdb=" O ALA A 138 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU A 148 " --> pdb=" O ASP A 144 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS A 149 " --> pdb=" O GLY A 145 " (cutoff:3.500A) Processing helix chain 'A' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA A 166 " --> pdb=" O THR A 162 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 215 removed outlier: 3.578A pdb=" N ALA A 204 " --> pdb=" O ALA A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 253 removed outlier: 3.762A pdb=" N LEU A 249 " --> pdb=" O CYS A 245 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN A 251 " --> pdb=" O ALA A 247 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA A 253 " --> pdb=" O LEU A 249 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 279 Processing helix chain 'A' and resid 280 through 298 removed outlier: 3.770A pdb=" N VAL A 284 " --> pdb=" O PHE A 280 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU A 289 " --> pdb=" O ARG A 285 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP A 292 " --> pdb=" O ASP A 288 " (cutoff:3.500A) Processing helix chain 'A' and resid 307 through 327 Processing helix chain 'A' and resid 347 through 350 Processing helix chain 'B' and resid 51 through 60 removed outlier: 3.861A pdb=" N ALA B 58 " --> pdb=" O ASP B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG B 75 " --> pdb=" O ALA B 71 " (cutoff:3.500A) Processing helix chain 'B' and resid 90 through 100 removed outlier: 3.667A pdb=" N ALA B 95 " --> pdb=" O PRO B 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER B 96 " --> pdb=" O GLU B 92 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA B 97 " --> pdb=" O ALA B 93 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 116 Processing helix chain 'B' and resid 117 through 122 Processing helix chain 'B' and resid 136 through 151 removed outlier: 3.718A pdb=" N THR B 141 " --> pdb=" O GLN B 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA B 142 " --> pdb=" O ALA B 138 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU B 148 " --> pdb=" O ASP B 144 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS B 149 " --> pdb=" O GLY B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 171 removed outlier: 3.623A pdb=" N ALA B 166 " --> pdb=" O THR B 162 " (cutoff:3.500A) Processing helix chain 'B' and resid 200 through 215 removed outlier: 3.571A pdb=" N ALA B 204 " --> pdb=" O ALA B 200 " (cutoff:3.500A) Processing helix chain 'B' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU B 249 " --> pdb=" O CYS B 245 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN B 251 " --> pdb=" O ALA B 247 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA B 253 " --> pdb=" O LEU B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 275 through 279 Processing helix chain 'B' and resid 280 through 298 removed outlier: 3.767A pdb=" N VAL B 284 " --> pdb=" O PHE B 280 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU B 289 " --> pdb=" O ARG B 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP B 292 " --> pdb=" O ASP B 288 " (cutoff:3.500A) Processing helix chain 'B' and resid 307 through 327 Processing helix chain 'B' and resid 347 through 350 Processing helix chain 'F' and resid 51 through 60 removed outlier: 3.862A pdb=" N ALA F 58 " --> pdb=" O ASP F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 65 through 76 removed outlier: 3.553A pdb=" N ARG F 75 " --> pdb=" O ALA F 71 " (cutoff:3.500A) Processing helix chain 'F' and resid 90 through 100 removed outlier: 3.666A pdb=" N ALA F 95 " --> pdb=" O PRO F 91 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N SER F 96 " --> pdb=" O GLU F 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA F 97 " --> pdb=" O ALA F 93 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 116 Processing helix chain 'F' and resid 117 through 122 Processing helix chain 'F' and resid 136 through 151 removed outlier: 3.722A pdb=" N THR F 141 " --> pdb=" O GLN F 137 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA F 142 " --> pdb=" O ALA F 138 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU F 148 " --> pdb=" O ASP F 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS F 149 " --> pdb=" O GLY F 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA F 166 " --> pdb=" O THR F 162 " (cutoff:3.500A) Processing helix chain 'F' and resid 200 through 215 removed outlier: 3.572A pdb=" N ALA F 204 " --> pdb=" O ALA F 200 " (cutoff:3.500A) Processing helix chain 'F' and resid 245 through 253 removed outlier: 3.762A pdb=" N LEU F 249 " --> pdb=" O CYS F 245 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN F 251 " --> pdb=" O ALA F 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA F 253 " --> pdb=" O LEU F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 275 through 279 Processing helix chain 'F' and resid 280 through 298 removed outlier: 3.769A pdb=" N VAL F 284 " --> pdb=" O PHE F 280 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU F 289 " --> pdb=" O ARG F 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP F 292 " --> pdb=" O ASP F 288 " (cutoff:3.500A) Processing helix chain 'F' and resid 307 through 327 Processing helix chain 'F' and resid 347 through 350 Processing helix chain 'E' and resid 51 through 60 removed outlier: 3.864A pdb=" N ALA E 58 " --> pdb=" O ASP E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 65 through 76 removed outlier: 3.560A pdb=" N ARG E 75 " --> pdb=" O ALA E 71 " (cutoff:3.500A) Processing helix chain 'E' and resid 90 through 100 removed outlier: 3.670A pdb=" N ALA E 95 " --> pdb=" O PRO E 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER E 96 " --> pdb=" O GLU E 92 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA E 97 " --> pdb=" O ALA E 93 " (cutoff:3.500A) Processing helix chain 'E' and resid 109 through 116 Processing helix chain 'E' and resid 117 through 122 Processing helix chain 'E' and resid 136 through 151 removed outlier: 3.728A pdb=" N THR E 141 " --> pdb=" O GLN E 137 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA E 142 " --> pdb=" O ALA E 138 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU E 148 " --> pdb=" O ASP E 144 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS E 149 " --> pdb=" O GLY E 145 " (cutoff:3.500A) Processing helix chain 'E' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA E 166 " --> pdb=" O THR E 162 " (cutoff:3.500A) Processing helix chain 'E' and resid 200 through 215 removed outlier: 3.569A pdb=" N ALA E 204 " --> pdb=" O ALA E 200 " (cutoff:3.500A) Processing helix chain 'E' and resid 245 through 253 removed outlier: 3.762A pdb=" N LEU E 249 " --> pdb=" O CYS E 245 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN E 251 " --> pdb=" O ALA E 247 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA E 253 " --> pdb=" O LEU E 249 " (cutoff:3.500A) Processing helix chain 'E' and resid 275 through 279 Processing helix chain 'E' and resid 280 through 298 removed outlier: 3.766A pdb=" N VAL E 284 " --> pdb=" O PHE E 280 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU E 289 " --> pdb=" O ARG E 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP E 292 " --> pdb=" O ASP E 288 " (cutoff:3.500A) Processing helix chain 'E' and resid 307 through 327 Processing helix chain 'E' and resid 347 through 350 Processing helix chain 'D' and resid 51 through 60 removed outlier: 3.860A pdb=" N ALA D 58 " --> pdb=" O ASP D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG D 75 " --> pdb=" O ALA D 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 90 through 100 removed outlier: 3.663A pdb=" N ALA D 95 " --> pdb=" O PRO D 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER D 96 " --> pdb=" O GLU D 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA D 97 " --> pdb=" O ALA D 93 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 116 Processing helix chain 'D' and resid 117 through 122 Processing helix chain 'D' and resid 136 through 151 removed outlier: 3.723A pdb=" N THR D 141 " --> pdb=" O GLN D 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA D 142 " --> pdb=" O ALA D 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU D 148 " --> pdb=" O ASP D 144 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS D 149 " --> pdb=" O GLY D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 162 through 171 removed outlier: 3.626A pdb=" N ALA D 166 " --> pdb=" O THR D 162 " (cutoff:3.500A) Processing helix chain 'D' and resid 200 through 215 removed outlier: 3.573A pdb=" N ALA D 204 " --> pdb=" O ALA D 200 " (cutoff:3.500A) Processing helix chain 'D' and resid 245 through 253 removed outlier: 3.767A pdb=" N LEU D 249 " --> pdb=" O CYS D 245 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASN D 251 " --> pdb=" O ALA D 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA D 253 " --> pdb=" O LEU D 249 " (cutoff:3.500A) Processing helix chain 'D' and resid 275 through 279 Processing helix chain 'D' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL D 284 " --> pdb=" O PHE D 280 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU D 289 " --> pdb=" O ARG D 285 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP D 292 " --> pdb=" O ASP D 288 " (cutoff:3.500A) Processing helix chain 'D' and resid 307 through 327 Processing helix chain 'D' and resid 347 through 350 Processing helix chain 'C' and resid 51 through 60 removed outlier: 3.867A pdb=" N ALA C 58 " --> pdb=" O ASP C 54 " (cutoff:3.500A) Processing helix chain 'C' and resid 65 through 76 removed outlier: 3.553A pdb=" N ARG C 75 " --> pdb=" O ALA C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 100 removed outlier: 3.666A pdb=" N ALA C 95 " --> pdb=" O PRO C 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER C 96 " --> pdb=" O GLU C 92 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA C 97 " --> pdb=" O ALA C 93 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 116 Processing helix chain 'C' and resid 117 through 122 Processing helix chain 'C' and resid 136 through 151 removed outlier: 3.725A pdb=" N THR C 141 " --> pdb=" O GLN C 137 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA C 142 " --> pdb=" O ALA C 138 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU C 148 " --> pdb=" O ASP C 144 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS C 149 " --> pdb=" O GLY C 145 " (cutoff:3.500A) Processing helix chain 'C' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA C 166 " --> pdb=" O THR C 162 " (cutoff:3.500A) Processing helix chain 'C' and resid 200 through 215 removed outlier: 3.572A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 245 through 253 removed outlier: 3.764A pdb=" N LEU C 249 " --> pdb=" O CYS C 245 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN C 251 " --> pdb=" O ALA C 247 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA C 253 " --> pdb=" O LEU C 249 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 279 Processing helix chain 'C' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL C 284 " --> pdb=" O PHE C 280 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU C 289 " --> pdb=" O ARG C 285 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP C 292 " --> pdb=" O ASP C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 307 through 327 Processing helix chain 'C' and resid 347 through 350 Processing helix chain '0' and resid 51 through 60 removed outlier: 3.866A pdb=" N ALA 0 58 " --> pdb=" O ASP 0 54 " (cutoff:3.500A) Processing helix chain '0' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG 0 75 " --> pdb=" O ALA 0 71 " (cutoff:3.500A) Processing helix chain '0' and resid 90 through 100 removed outlier: 3.668A pdb=" N ALA 0 95 " --> pdb=" O PRO 0 91 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N SER 0 96 " --> pdb=" O GLU 0 92 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ALA 0 97 " --> pdb=" O ALA 0 93 " (cutoff:3.500A) Processing helix chain '0' and resid 109 through 116 Processing helix chain '0' and resid 117 through 122 Processing helix chain '0' and resid 136 through 151 removed outlier: 3.724A pdb=" N THR 0 141 " --> pdb=" O GLN 0 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA 0 142 " --> pdb=" O ALA 0 138 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU 0 148 " --> pdb=" O ASP 0 144 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS 0 149 " --> pdb=" O GLY 0 145 " (cutoff:3.500A) Processing helix chain '0' and resid 162 through 171 removed outlier: 3.624A pdb=" N ALA 0 166 " --> pdb=" O THR 0 162 " (cutoff:3.500A) Processing helix chain '0' and resid 200 through 215 removed outlier: 3.581A pdb=" N ALA 0 204 " --> pdb=" O ALA 0 200 " (cutoff:3.500A) Processing helix chain '0' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU 0 249 " --> pdb=" O CYS 0 245 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASN 0 251 " --> pdb=" O ALA 0 247 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA 0 253 " --> pdb=" O LEU 0 249 " (cutoff:3.500A) Processing helix chain '0' and resid 275 through 279 Processing helix chain '0' and resid 280 through 298 removed outlier: 3.769A pdb=" N VAL 0 284 " --> pdb=" O PHE 0 280 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU 0 289 " --> pdb=" O ARG 0 285 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP 0 292 " --> pdb=" O ASP 0 288 " (cutoff:3.500A) Processing helix chain '0' and resid 307 through 327 Processing helix chain '0' and resid 347 through 350 Processing helix chain '1' and resid 51 through 60 removed outlier: 3.867A pdb=" N ALA 1 58 " --> pdb=" O ASP 1 54 " (cutoff:3.500A) Processing helix chain '1' and resid 65 through 76 removed outlier: 3.555A pdb=" N ARG 1 75 " --> pdb=" O ALA 1 71 " (cutoff:3.500A) Processing helix chain '1' and resid 90 through 100 removed outlier: 3.667A pdb=" N ALA 1 95 " --> pdb=" O PRO 1 91 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N SER 1 96 " --> pdb=" O GLU 1 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA 1 97 " --> pdb=" O ALA 1 93 " (cutoff:3.500A) Processing helix chain '1' and resid 109 through 116 Processing helix chain '1' and resid 117 through 122 Processing helix chain '1' and resid 136 through 151 removed outlier: 3.725A pdb=" N THR 1 141 " --> pdb=" O GLN 1 137 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA 1 142 " --> pdb=" O ALA 1 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU 1 148 " --> pdb=" O ASP 1 144 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS 1 149 " --> pdb=" O GLY 1 145 " (cutoff:3.500A) Processing helix chain '1' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA 1 166 " --> pdb=" O THR 1 162 " (cutoff:3.500A) Processing helix chain '1' and resid 200 through 215 removed outlier: 3.585A pdb=" N ALA 1 204 " --> pdb=" O ALA 1 200 " (cutoff:3.500A) Processing helix chain '1' and resid 245 through 253 removed outlier: 3.766A pdb=" N LEU 1 249 " --> pdb=" O CYS 1 245 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN 1 251 " --> pdb=" O ALA 1 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA 1 253 " --> pdb=" O LEU 1 249 " (cutoff:3.500A) Processing helix chain '1' and resid 275 through 279 Processing helix chain '1' and resid 280 through 298 removed outlier: 3.774A pdb=" N VAL 1 284 " --> pdb=" O PHE 1 280 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU 1 289 " --> pdb=" O ARG 1 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP 1 292 " --> pdb=" O ASP 1 288 " (cutoff:3.500A) Processing helix chain '1' and resid 307 through 327 Processing helix chain '1' and resid 347 through 350 Processing helix chain '5' and resid 51 through 60 removed outlier: 3.859A pdb=" N ALA 5 58 " --> pdb=" O ASP 5 54 " (cutoff:3.500A) Processing helix chain '5' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG 5 75 " --> pdb=" O ALA 5 71 " (cutoff:3.500A) Processing helix chain '5' and resid 90 through 100 removed outlier: 3.666A pdb=" N ALA 5 95 " --> pdb=" O PRO 5 91 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N SER 5 96 " --> pdb=" O GLU 5 92 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA 5 97 " --> pdb=" O ALA 5 93 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 116 Processing helix chain '5' and resid 117 through 122 Processing helix chain '5' and resid 136 through 151 removed outlier: 3.723A pdb=" N THR 5 141 " --> pdb=" O GLN 5 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA 5 142 " --> pdb=" O ALA 5 138 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU 5 148 " --> pdb=" O ASP 5 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS 5 149 " --> pdb=" O GLY 5 145 " (cutoff:3.500A) Processing helix chain '5' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA 5 166 " --> pdb=" O THR 5 162 " (cutoff:3.500A) Processing helix chain '5' and resid 200 through 215 removed outlier: 3.579A pdb=" N ALA 5 204 " --> pdb=" O ALA 5 200 " (cutoff:3.500A) Processing helix chain '5' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU 5 249 " --> pdb=" O CYS 5 245 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN 5 251 " --> pdb=" O ALA 5 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA 5 253 " --> pdb=" O LEU 5 249 " (cutoff:3.500A) Processing helix chain '5' and resid 275 through 279 Processing helix chain '5' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL 5 284 " --> pdb=" O PHE 5 280 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU 5 289 " --> pdb=" O ARG 5 285 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP 5 292 " --> pdb=" O ASP 5 288 " (cutoff:3.500A) Processing helix chain '5' and resid 307 through 327 Processing helix chain '5' and resid 347 through 350 Processing helix chain '4' and resid 51 through 60 removed outlier: 3.868A pdb=" N ALA 4 58 " --> pdb=" O ASP 4 54 " (cutoff:3.500A) Processing helix chain '4' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG 4 75 " --> pdb=" O ALA 4 71 " (cutoff:3.500A) Processing helix chain '4' and resid 90 through 100 removed outlier: 3.662A pdb=" N ALA 4 95 " --> pdb=" O PRO 4 91 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER 4 96 " --> pdb=" O GLU 4 92 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ALA 4 97 " --> pdb=" O ALA 4 93 " (cutoff:3.500A) Processing helix chain '4' and resid 109 through 116 Processing helix chain '4' and resid 117 through 122 Processing helix chain '4' and resid 136 through 151 removed outlier: 3.720A pdb=" N THR 4 141 " --> pdb=" O GLN 4 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA 4 142 " --> pdb=" O ALA 4 138 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU 4 148 " --> pdb=" O ASP 4 144 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS 4 149 " --> pdb=" O GLY 4 145 " (cutoff:3.500A) Processing helix chain '4' and resid 162 through 171 removed outlier: 3.621A pdb=" N ALA 4 166 " --> pdb=" O THR 4 162 " (cutoff:3.500A) Processing helix chain '4' and resid 200 through 215 removed outlier: 3.584A pdb=" N ALA 4 204 " --> pdb=" O ALA 4 200 " (cutoff:3.500A) Processing helix chain '4' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU 4 249 " --> pdb=" O CYS 4 245 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN 4 251 " --> pdb=" O ALA 4 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA 4 253 " --> pdb=" O LEU 4 249 " (cutoff:3.500A) Processing helix chain '4' and resid 275 through 279 Processing helix chain '4' and resid 280 through 298 removed outlier: 3.773A pdb=" N VAL 4 284 " --> pdb=" O PHE 4 280 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU 4 289 " --> pdb=" O ARG 4 285 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP 4 292 " --> pdb=" O ASP 4 288 " (cutoff:3.500A) Processing helix chain '4' and resid 307 through 327 Processing helix chain '4' and resid 347 through 350 Processing helix chain '3' and resid 51 through 60 removed outlier: 3.866A pdb=" N ALA 3 58 " --> pdb=" O ASP 3 54 " (cutoff:3.500A) Processing helix chain '3' and resid 65 through 76 removed outlier: 3.556A pdb=" N ARG 3 75 " --> pdb=" O ALA 3 71 " (cutoff:3.500A) Processing helix chain '3' and resid 90 through 100 removed outlier: 3.658A pdb=" N ALA 3 95 " --> pdb=" O PRO 3 91 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER 3 96 " --> pdb=" O GLU 3 92 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ALA 3 97 " --> pdb=" O ALA 3 93 " (cutoff:3.500A) Processing helix chain '3' and resid 109 through 116 Processing helix chain '3' and resid 117 through 122 Processing helix chain '3' and resid 136 through 151 removed outlier: 3.728A pdb=" N THR 3 141 " --> pdb=" O GLN 3 137 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA 3 142 " --> pdb=" O ALA 3 138 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU 3 148 " --> pdb=" O ASP 3 144 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS 3 149 " --> pdb=" O GLY 3 145 " (cutoff:3.500A) Processing helix chain '3' and resid 162 through 171 removed outlier: 3.619A pdb=" N ALA 3 166 " --> pdb=" O THR 3 162 " (cutoff:3.500A) Processing helix chain '3' and resid 200 through 215 removed outlier: 3.581A pdb=" N ALA 3 204 " --> pdb=" O ALA 3 200 " (cutoff:3.500A) Processing helix chain '3' and resid 245 through 253 removed outlier: 3.764A pdb=" N LEU 3 249 " --> pdb=" O CYS 3 245 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN 3 251 " --> pdb=" O ALA 3 247 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA 3 253 " --> pdb=" O LEU 3 249 " (cutoff:3.500A) Processing helix chain '3' and resid 275 through 279 Processing helix chain '3' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL 3 284 " --> pdb=" O PHE 3 280 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU 3 289 " --> pdb=" O ARG 3 285 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP 3 292 " --> pdb=" O ASP 3 288 " (cutoff:3.500A) Processing helix chain '3' and resid 307 through 327 Processing helix chain '3' and resid 347 through 350 Processing helix chain '2' and resid 51 through 60 removed outlier: 3.864A pdb=" N ALA 2 58 " --> pdb=" O ASP 2 54 " (cutoff:3.500A) Processing helix chain '2' and resid 65 through 76 removed outlier: 3.558A pdb=" N ARG 2 75 " --> pdb=" O ALA 2 71 " (cutoff:3.500A) Processing helix chain '2' and resid 90 through 100 removed outlier: 3.668A pdb=" N ALA 2 95 " --> pdb=" O PRO 2 91 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N SER 2 96 " --> pdb=" O GLU 2 92 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA 2 97 " --> pdb=" O ALA 2 93 " (cutoff:3.500A) Processing helix chain '2' and resid 109 through 116 Processing helix chain '2' and resid 117 through 122 Processing helix chain '2' and resid 136 through 151 removed outlier: 3.722A pdb=" N THR 2 141 " --> pdb=" O GLN 2 137 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA 2 142 " --> pdb=" O ALA 2 138 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU 2 148 " --> pdb=" O ASP 2 144 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS 2 149 " --> pdb=" O GLY 2 145 " (cutoff:3.500A) Processing helix chain '2' and resid 162 through 171 removed outlier: 3.623A pdb=" N ALA 2 166 " --> pdb=" O THR 2 162 " (cutoff:3.500A) Processing helix chain '2' and resid 200 through 215 removed outlier: 3.578A pdb=" N ALA 2 204 " --> pdb=" O ALA 2 200 " (cutoff:3.500A) Processing helix chain '2' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU 2 249 " --> pdb=" O CYS 2 245 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN 2 251 " --> pdb=" O ALA 2 247 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA 2 253 " --> pdb=" O LEU 2 249 " (cutoff:3.500A) Processing helix chain '2' and resid 275 through 279 Processing helix chain '2' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL 2 284 " --> pdb=" O PHE 2 280 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU 2 289 " --> pdb=" O ARG 2 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP 2 292 " --> pdb=" O ASP 2 288 " (cutoff:3.500A) Processing helix chain '2' and resid 307 through 327 Processing helix chain '2' and resid 347 through 350 Processing helix chain 'G' and resid 51 through 60 removed outlier: 3.859A pdb=" N ALA G 58 " --> pdb=" O ASP G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG G 75 " --> pdb=" O ALA G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 90 through 100 removed outlier: 3.662A pdb=" N ALA G 95 " --> pdb=" O PRO G 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER G 96 " --> pdb=" O GLU G 92 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ALA G 97 " --> pdb=" O ALA G 93 " (cutoff:3.500A) Processing helix chain 'G' and resid 109 through 116 Processing helix chain 'G' and resid 117 through 122 Processing helix chain 'G' and resid 136 through 151 removed outlier: 3.724A pdb=" N THR G 141 " --> pdb=" O GLN G 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA G 142 " --> pdb=" O ALA G 138 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU G 148 " --> pdb=" O ASP G 144 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS G 149 " --> pdb=" O GLY G 145 " (cutoff:3.500A) Processing helix chain 'G' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA G 166 " --> pdb=" O THR G 162 " (cutoff:3.500A) Processing helix chain 'G' and resid 200 through 215 removed outlier: 3.577A pdb=" N ALA G 204 " --> pdb=" O ALA G 200 " (cutoff:3.500A) Processing helix chain 'G' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU G 249 " --> pdb=" O CYS G 245 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN G 251 " --> pdb=" O ALA G 247 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA G 253 " --> pdb=" O LEU G 249 " (cutoff:3.500A) Processing helix chain 'G' and resid 275 through 279 Processing helix chain 'G' and resid 280 through 298 removed outlier: 3.774A pdb=" N VAL G 284 " --> pdb=" O PHE G 280 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU G 289 " --> pdb=" O ARG G 285 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP G 292 " --> pdb=" O ASP G 288 " (cutoff:3.500A) Processing helix chain 'G' and resid 307 through 327 Processing helix chain 'G' and resid 347 through 350 Processing helix chain 'H' and resid 51 through 60 removed outlier: 3.858A pdb=" N ALA H 58 " --> pdb=" O ASP H 54 " (cutoff:3.500A) Processing helix chain 'H' and resid 65 through 76 removed outlier: 3.560A pdb=" N ARG H 75 " --> pdb=" O ALA H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 90 through 100 removed outlier: 3.665A pdb=" N ALA H 95 " --> pdb=" O PRO H 91 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N SER H 96 " --> pdb=" O GLU H 92 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA H 97 " --> pdb=" O ALA H 93 " (cutoff:3.500A) Processing helix chain 'H' and resid 109 through 116 Processing helix chain 'H' and resid 117 through 122 Processing helix chain 'H' and resid 136 through 151 removed outlier: 3.725A pdb=" N THR H 141 " --> pdb=" O GLN H 137 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA H 142 " --> pdb=" O ALA H 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU H 148 " --> pdb=" O ASP H 144 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS H 149 " --> pdb=" O GLY H 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 171 removed outlier: 3.623A pdb=" N ALA H 166 " --> pdb=" O THR H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 200 through 215 removed outlier: 3.574A pdb=" N ALA H 204 " --> pdb=" O ALA H 200 " (cutoff:3.500A) Processing helix chain 'H' and resid 245 through 253 removed outlier: 3.764A pdb=" N LEU H 249 " --> pdb=" O CYS H 245 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASN H 251 " --> pdb=" O ALA H 247 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA H 253 " --> pdb=" O LEU H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 275 through 279 Processing helix chain 'H' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL H 284 " --> pdb=" O PHE H 280 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU H 289 " --> pdb=" O ARG H 285 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP H 292 " --> pdb=" O ASP H 288 " (cutoff:3.500A) Processing helix chain 'H' and resid 307 through 327 Processing helix chain 'H' and resid 347 through 350 Processing helix chain 'L' and resid 51 through 60 removed outlier: 3.867A pdb=" N ALA L 58 " --> pdb=" O ASP L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 90 through 100 removed outlier: 3.664A pdb=" N ALA L 95 " --> pdb=" O PRO L 91 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER L 96 " --> pdb=" O GLU L 92 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA L 97 " --> pdb=" O ALA L 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 109 through 116 Processing helix chain 'L' and resid 117 through 122 Processing helix chain 'L' and resid 136 through 151 removed outlier: 3.726A pdb=" N THR L 141 " --> pdb=" O GLN L 137 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA L 142 " --> pdb=" O ALA L 138 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU L 148 " --> pdb=" O ASP L 144 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS L 149 " --> pdb=" O GLY L 145 " (cutoff:3.500A) Processing helix chain 'L' and resid 162 through 171 removed outlier: 3.624A pdb=" N ALA L 166 " --> pdb=" O THR L 162 " (cutoff:3.500A) Processing helix chain 'L' and resid 200 through 215 removed outlier: 3.572A pdb=" N ALA L 204 " --> pdb=" O ALA L 200 " (cutoff:3.500A) Processing helix chain 'L' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU L 249 " --> pdb=" O CYS L 245 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ASN L 251 " --> pdb=" O ALA L 247 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA L 253 " --> pdb=" O LEU L 249 " (cutoff:3.500A) Processing helix chain 'L' and resid 275 through 279 Processing helix chain 'L' and resid 280 through 298 removed outlier: 3.769A pdb=" N VAL L 284 " --> pdb=" O PHE L 280 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU L 289 " --> pdb=" O ARG L 285 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP L 292 " --> pdb=" O ASP L 288 " (cutoff:3.500A) Processing helix chain 'L' and resid 307 through 327 Processing helix chain 'L' and resid 347 through 350 Processing helix chain 'K' and resid 51 through 60 removed outlier: 3.855A pdb=" N ALA K 58 " --> pdb=" O ASP K 54 " (cutoff:3.500A) Processing helix chain 'K' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG K 75 " --> pdb=" O ALA K 71 " (cutoff:3.500A) Processing helix chain 'K' and resid 90 through 100 removed outlier: 3.662A pdb=" N ALA K 95 " --> pdb=" O PRO K 91 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N SER K 96 " --> pdb=" O GLU K 92 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA K 97 " --> pdb=" O ALA K 93 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 116 Processing helix chain 'K' and resid 117 through 122 Processing helix chain 'K' and resid 136 through 151 removed outlier: 3.719A pdb=" N THR K 141 " --> pdb=" O GLN K 137 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA K 142 " --> pdb=" O ALA K 138 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU K 148 " --> pdb=" O ASP K 144 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS K 149 " --> pdb=" O GLY K 145 " (cutoff:3.500A) Processing helix chain 'K' and resid 162 through 171 removed outlier: 3.626A pdb=" N ALA K 166 " --> pdb=" O THR K 162 " (cutoff:3.500A) Processing helix chain 'K' and resid 200 through 215 removed outlier: 3.579A pdb=" N ALA K 204 " --> pdb=" O ALA K 200 " (cutoff:3.500A) Processing helix chain 'K' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU K 249 " --> pdb=" O CYS K 245 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASN K 251 " --> pdb=" O ALA K 247 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA K 253 " --> pdb=" O LEU K 249 " (cutoff:3.500A) Processing helix chain 'K' and resid 275 through 279 Processing helix chain 'K' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL K 284 " --> pdb=" O PHE K 280 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU K 289 " --> pdb=" O ARG K 285 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP K 292 " --> pdb=" O ASP K 288 " (cutoff:3.500A) Processing helix chain 'K' and resid 307 through 327 Processing helix chain 'K' and resid 347 through 350 Processing helix chain 'J' and resid 51 through 60 removed outlier: 3.862A pdb=" N ALA J 58 " --> pdb=" O ASP J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG J 75 " --> pdb=" O ALA J 71 " (cutoff:3.500A) Processing helix chain 'J' and resid 90 through 100 removed outlier: 3.663A pdb=" N ALA J 95 " --> pdb=" O PRO J 91 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER J 96 " --> pdb=" O GLU J 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA J 97 " --> pdb=" O ALA J 93 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 116 Processing helix chain 'J' and resid 117 through 122 Processing helix chain 'J' and resid 136 through 151 removed outlier: 3.728A pdb=" N THR J 141 " --> pdb=" O GLN J 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA J 142 " --> pdb=" O ALA J 138 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU J 148 " --> pdb=" O ASP J 144 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS J 149 " --> pdb=" O GLY J 145 " (cutoff:3.500A) Processing helix chain 'J' and resid 162 through 171 removed outlier: 3.619A pdb=" N ALA J 166 " --> pdb=" O THR J 162 " (cutoff:3.500A) Processing helix chain 'J' and resid 200 through 215 removed outlier: 3.575A pdb=" N ALA J 204 " --> pdb=" O ALA J 200 " (cutoff:3.500A) Processing helix chain 'J' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU J 249 " --> pdb=" O CYS J 245 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASN J 251 " --> pdb=" O ALA J 247 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA J 253 " --> pdb=" O LEU J 249 " (cutoff:3.500A) Processing helix chain 'J' and resid 275 through 279 Processing helix chain 'J' and resid 280 through 298 removed outlier: 3.773A pdb=" N VAL J 284 " --> pdb=" O PHE J 280 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU J 289 " --> pdb=" O ARG J 285 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP J 292 " --> pdb=" O ASP J 288 " (cutoff:3.500A) Processing helix chain 'J' and resid 307 through 327 Processing helix chain 'J' and resid 347 through 350 Processing helix chain 'I' and resid 51 through 60 removed outlier: 3.860A pdb=" N ALA I 58 " --> pdb=" O ASP I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG I 75 " --> pdb=" O ALA I 71 " (cutoff:3.500A) Processing helix chain 'I' and resid 90 through 100 removed outlier: 3.672A pdb=" N ALA I 95 " --> pdb=" O PRO I 91 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N SER I 96 " --> pdb=" O GLU I 92 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA I 97 " --> pdb=" O ALA I 93 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 116 Processing helix chain 'I' and resid 117 through 122 Processing helix chain 'I' and resid 136 through 151 removed outlier: 3.721A pdb=" N THR I 141 " --> pdb=" O GLN I 137 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA I 142 " --> pdb=" O ALA I 138 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU I 148 " --> pdb=" O ASP I 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS I 149 " --> pdb=" O GLY I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 162 through 171 removed outlier: 3.620A pdb=" N ALA I 166 " --> pdb=" O THR I 162 " (cutoff:3.500A) Processing helix chain 'I' and resid 200 through 215 removed outlier: 3.583A pdb=" N ALA I 204 " --> pdb=" O ALA I 200 " (cutoff:3.500A) Processing helix chain 'I' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU I 249 " --> pdb=" O CYS I 245 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA I 253 " --> pdb=" O LEU I 249 " (cutoff:3.500A) Processing helix chain 'I' and resid 275 through 279 Processing helix chain 'I' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL I 284 " --> pdb=" O PHE I 280 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU I 289 " --> pdb=" O ARG I 285 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP I 292 " --> pdb=" O ASP I 288 " (cutoff:3.500A) Processing helix chain 'I' and resid 307 through 327 Processing helix chain 'I' and resid 347 through 350 Processing helix chain 'M' and resid 51 through 60 removed outlier: 3.861A pdb=" N ALA M 58 " --> pdb=" O ASP M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 65 through 76 removed outlier: 3.558A pdb=" N ARG M 75 " --> pdb=" O ALA M 71 " (cutoff:3.500A) Processing helix chain 'M' and resid 90 through 100 removed outlier: 3.662A pdb=" N ALA M 95 " --> pdb=" O PRO M 91 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER M 96 " --> pdb=" O GLU M 92 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA M 97 " --> pdb=" O ALA M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 116 Processing helix chain 'M' and resid 117 through 122 Processing helix chain 'M' and resid 136 through 151 removed outlier: 3.729A pdb=" N THR M 141 " --> pdb=" O GLN M 137 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA M 142 " --> pdb=" O ALA M 138 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU M 148 " --> pdb=" O ASP M 144 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS M 149 " --> pdb=" O GLY M 145 " (cutoff:3.500A) Processing helix chain 'M' and resid 162 through 171 removed outlier: 3.620A pdb=" N ALA M 166 " --> pdb=" O THR M 162 " (cutoff:3.500A) Processing helix chain 'M' and resid 200 through 215 removed outlier: 3.574A pdb=" N ALA M 204 " --> pdb=" O ALA M 200 " (cutoff:3.500A) Processing helix chain 'M' and resid 245 through 253 removed outlier: 3.762A pdb=" N LEU M 249 " --> pdb=" O CYS M 245 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN M 251 " --> pdb=" O ALA M 247 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA M 253 " --> pdb=" O LEU M 249 " (cutoff:3.500A) Processing helix chain 'M' and resid 275 through 279 Processing helix chain 'M' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL M 284 " --> pdb=" O PHE M 280 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU M 289 " --> pdb=" O ARG M 285 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP M 292 " --> pdb=" O ASP M 288 " (cutoff:3.500A) Processing helix chain 'M' and resid 307 through 327 Processing helix chain 'M' and resid 347 through 350 Processing helix chain 'N' and resid 51 through 60 removed outlier: 3.861A pdb=" N ALA N 58 " --> pdb=" O ASP N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 65 through 76 removed outlier: 3.553A pdb=" N ARG N 75 " --> pdb=" O ALA N 71 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 100 removed outlier: 3.666A pdb=" N ALA N 95 " --> pdb=" O PRO N 91 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N SER N 96 " --> pdb=" O GLU N 92 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA N 97 " --> pdb=" O ALA N 93 " (cutoff:3.500A) Processing helix chain 'N' and resid 109 through 116 Processing helix chain 'N' and resid 117 through 122 Processing helix chain 'N' and resid 136 through 151 removed outlier: 3.728A pdb=" N THR N 141 " --> pdb=" O GLN N 137 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA N 142 " --> pdb=" O ALA N 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU N 148 " --> pdb=" O ASP N 144 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS N 149 " --> pdb=" O GLY N 145 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 171 removed outlier: 3.620A pdb=" N ALA N 166 " --> pdb=" O THR N 162 " (cutoff:3.500A) Processing helix chain 'N' and resid 200 through 215 removed outlier: 3.583A pdb=" N ALA N 204 " --> pdb=" O ALA N 200 " (cutoff:3.500A) Processing helix chain 'N' and resid 245 through 253 removed outlier: 3.767A pdb=" N LEU N 249 " --> pdb=" O CYS N 245 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN N 251 " --> pdb=" O ALA N 247 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA N 253 " --> pdb=" O LEU N 249 " (cutoff:3.500A) Processing helix chain 'N' and resid 275 through 279 Processing helix chain 'N' and resid 280 through 298 removed outlier: 3.768A pdb=" N VAL N 284 " --> pdb=" O PHE N 280 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU N 289 " --> pdb=" O ARG N 285 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP N 292 " --> pdb=" O ASP N 288 " (cutoff:3.500A) Processing helix chain 'N' and resid 307 through 327 Processing helix chain 'N' and resid 347 through 350 Processing helix chain 'R' and resid 51 through 60 removed outlier: 3.865A pdb=" N ALA R 58 " --> pdb=" O ASP R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG R 75 " --> pdb=" O ALA R 71 " (cutoff:3.500A) Processing helix chain 'R' and resid 90 through 100 removed outlier: 3.670A pdb=" N ALA R 95 " --> pdb=" O PRO R 91 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N SER R 96 " --> pdb=" O GLU R 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA R 97 " --> pdb=" O ALA R 93 " (cutoff:3.500A) Processing helix chain 'R' and resid 109 through 116 Processing helix chain 'R' and resid 117 through 122 Processing helix chain 'R' and resid 136 through 151 removed outlier: 3.719A pdb=" N THR R 141 " --> pdb=" O GLN R 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA R 142 " --> pdb=" O ALA R 138 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU R 148 " --> pdb=" O ASP R 144 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS R 149 " --> pdb=" O GLY R 145 " (cutoff:3.500A) Processing helix chain 'R' and resid 162 through 171 removed outlier: 3.621A pdb=" N ALA R 166 " --> pdb=" O THR R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 200 through 215 removed outlier: 3.579A pdb=" N ALA R 204 " --> pdb=" O ALA R 200 " (cutoff:3.500A) Processing helix chain 'R' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU R 249 " --> pdb=" O CYS R 245 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN R 251 " --> pdb=" O ALA R 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA R 253 " --> pdb=" O LEU R 249 " (cutoff:3.500A) Processing helix chain 'R' and resid 275 through 279 Processing helix chain 'R' and resid 280 through 298 removed outlier: 3.773A pdb=" N VAL R 284 " --> pdb=" O PHE R 280 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU R 289 " --> pdb=" O ARG R 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP R 292 " --> pdb=" O ASP R 288 " (cutoff:3.500A) Processing helix chain 'R' and resid 307 through 327 Processing helix chain 'R' and resid 347 through 350 Processing helix chain 'Q' and resid 51 through 60 removed outlier: 3.861A pdb=" N ALA Q 58 " --> pdb=" O ASP Q 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 65 through 76 removed outlier: 3.552A pdb=" N ARG Q 75 " --> pdb=" O ALA Q 71 " (cutoff:3.500A) Processing helix chain 'Q' and resid 90 through 100 removed outlier: 3.661A pdb=" N ALA Q 95 " --> pdb=" O PRO Q 91 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER Q 96 " --> pdb=" O GLU Q 92 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA Q 97 " --> pdb=" O ALA Q 93 " (cutoff:3.500A) Processing helix chain 'Q' and resid 109 through 116 Processing helix chain 'Q' and resid 117 through 122 Processing helix chain 'Q' and resid 136 through 151 removed outlier: 3.717A pdb=" N THR Q 141 " --> pdb=" O GLN Q 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA Q 142 " --> pdb=" O ALA Q 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU Q 148 " --> pdb=" O ASP Q 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS Q 149 " --> pdb=" O GLY Q 145 " (cutoff:3.500A) Processing helix chain 'Q' and resid 162 through 171 removed outlier: 3.627A pdb=" N ALA Q 166 " --> pdb=" O THR Q 162 " (cutoff:3.500A) Processing helix chain 'Q' and resid 200 through 215 removed outlier: 3.573A pdb=" N ALA Q 204 " --> pdb=" O ALA Q 200 " (cutoff:3.500A) Processing helix chain 'Q' and resid 245 through 253 removed outlier: 3.767A pdb=" N LEU Q 249 " --> pdb=" O CYS Q 245 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN Q 251 " --> pdb=" O ALA Q 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA Q 253 " --> pdb=" O LEU Q 249 " (cutoff:3.500A) Processing helix chain 'Q' and resid 275 through 279 Processing helix chain 'Q' and resid 280 through 298 removed outlier: 3.770A pdb=" N VAL Q 284 " --> pdb=" O PHE Q 280 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU Q 289 " --> pdb=" O ARG Q 285 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP Q 292 " --> pdb=" O ASP Q 288 " (cutoff:3.500A) Processing helix chain 'Q' and resid 307 through 327 Processing helix chain 'Q' and resid 347 through 350 Processing helix chain 'P' and resid 51 through 60 removed outlier: 3.857A pdb=" N ALA P 58 " --> pdb=" O ASP P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 65 through 76 removed outlier: 3.560A pdb=" N ARG P 75 " --> pdb=" O ALA P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 90 through 100 removed outlier: 3.666A pdb=" N ALA P 95 " --> pdb=" O PRO P 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER P 96 " --> pdb=" O GLU P 92 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA P 97 " --> pdb=" O ALA P 93 " (cutoff:3.500A) Processing helix chain 'P' and resid 109 through 116 Processing helix chain 'P' and resid 117 through 122 Processing helix chain 'P' and resid 136 through 151 removed outlier: 3.725A pdb=" N THR P 141 " --> pdb=" O GLN P 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA P 142 " --> pdb=" O ALA P 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU P 148 " --> pdb=" O ASP P 144 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS P 149 " --> pdb=" O GLY P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 162 through 171 removed outlier: 3.620A pdb=" N ALA P 166 " --> pdb=" O THR P 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 200 through 215 removed outlier: 3.571A pdb=" N ALA P 204 " --> pdb=" O ALA P 200 " (cutoff:3.500A) Processing helix chain 'P' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU P 249 " --> pdb=" O CYS P 245 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN P 251 " --> pdb=" O ALA P 247 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA P 253 " --> pdb=" O LEU P 249 " (cutoff:3.500A) Processing helix chain 'P' and resid 275 through 279 Processing helix chain 'P' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL P 284 " --> pdb=" O PHE P 280 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU P 289 " --> pdb=" O ARG P 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP P 292 " --> pdb=" O ASP P 288 " (cutoff:3.500A) Processing helix chain 'P' and resid 307 through 327 Processing helix chain 'P' and resid 347 through 350 Processing helix chain 'O' and resid 51 through 60 removed outlier: 3.866A pdb=" N ALA O 58 " --> pdb=" O ASP O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG O 75 " --> pdb=" O ALA O 71 " (cutoff:3.500A) Processing helix chain 'O' and resid 90 through 100 removed outlier: 3.659A pdb=" N ALA O 95 " --> pdb=" O PRO O 91 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER O 96 " --> pdb=" O GLU O 92 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA O 97 " --> pdb=" O ALA O 93 " (cutoff:3.500A) Processing helix chain 'O' and resid 109 through 116 Processing helix chain 'O' and resid 117 through 122 Processing helix chain 'O' and resid 136 through 151 removed outlier: 3.725A pdb=" N THR O 141 " --> pdb=" O GLN O 137 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA O 142 " --> pdb=" O ALA O 138 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU O 148 " --> pdb=" O ASP O 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS O 149 " --> pdb=" O GLY O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 162 through 171 removed outlier: 3.620A pdb=" N ALA O 166 " --> pdb=" O THR O 162 " (cutoff:3.500A) Processing helix chain 'O' and resid 200 through 215 removed outlier: 3.570A pdb=" N ALA O 204 " --> pdb=" O ALA O 200 " (cutoff:3.500A) Processing helix chain 'O' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU O 249 " --> pdb=" O CYS O 245 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASN O 251 " --> pdb=" O ALA O 247 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA O 253 " --> pdb=" O LEU O 249 " (cutoff:3.500A) Processing helix chain 'O' and resid 275 through 279 Processing helix chain 'O' and resid 280 through 298 removed outlier: 3.773A pdb=" N VAL O 284 " --> pdb=" O PHE O 280 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU O 289 " --> pdb=" O ARG O 285 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP O 292 " --> pdb=" O ASP O 288 " (cutoff:3.500A) Processing helix chain 'O' and resid 307 through 327 Processing helix chain 'O' and resid 347 through 350 Processing helix chain 'a' and resid 51 through 60 removed outlier: 3.853A pdb=" N ALA a 58 " --> pdb=" O ASP a 54 " (cutoff:3.500A) Processing helix chain 'a' and resid 65 through 76 removed outlier: 3.555A pdb=" N ARG a 75 " --> pdb=" O ALA a 71 " (cutoff:3.500A) Processing helix chain 'a' and resid 90 through 100 removed outlier: 3.664A pdb=" N ALA a 95 " --> pdb=" O PRO a 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER a 96 " --> pdb=" O GLU a 92 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA a 97 " --> pdb=" O ALA a 93 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 116 Processing helix chain 'a' and resid 117 through 122 Processing helix chain 'a' and resid 136 through 151 removed outlier: 3.726A pdb=" N THR a 141 " --> pdb=" O GLN a 137 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA a 142 " --> pdb=" O ALA a 138 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU a 148 " --> pdb=" O ASP a 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS a 149 " --> pdb=" O GLY a 145 " (cutoff:3.500A) Processing helix chain 'a' and resid 162 through 171 removed outlier: 3.621A pdb=" N ALA a 166 " --> pdb=" O THR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 200 through 215 removed outlier: 3.571A pdb=" N ALA a 204 " --> pdb=" O ALA a 200 " (cutoff:3.500A) Processing helix chain 'a' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU a 249 " --> pdb=" O CYS a 245 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN a 251 " --> pdb=" O ALA a 247 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA a 253 " --> pdb=" O LEU a 249 " (cutoff:3.500A) Processing helix chain 'a' and resid 275 through 279 Processing helix chain 'a' and resid 280 through 298 removed outlier: 3.773A pdb=" N VAL a 284 " --> pdb=" O PHE a 280 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU a 289 " --> pdb=" O ARG a 285 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP a 292 " --> pdb=" O ASP a 288 " (cutoff:3.500A) Processing helix chain 'a' and resid 307 through 327 Processing helix chain 'a' and resid 347 through 350 Processing helix chain 'b' and resid 51 through 60 removed outlier: 3.858A pdb=" N ALA b 58 " --> pdb=" O ASP b 54 " (cutoff:3.500A) Processing helix chain 'b' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG b 75 " --> pdb=" O ALA b 71 " (cutoff:3.500A) Processing helix chain 'b' and resid 90 through 100 removed outlier: 3.663A pdb=" N ALA b 95 " --> pdb=" O PRO b 91 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N SER b 96 " --> pdb=" O GLU b 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA b 97 " --> pdb=" O ALA b 93 " (cutoff:3.500A) Processing helix chain 'b' and resid 109 through 116 Processing helix chain 'b' and resid 117 through 122 Processing helix chain 'b' and resid 136 through 151 removed outlier: 3.728A pdb=" N THR b 141 " --> pdb=" O GLN b 137 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA b 142 " --> pdb=" O ALA b 138 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU b 148 " --> pdb=" O ASP b 144 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS b 149 " --> pdb=" O GLY b 145 " (cutoff:3.500A) Processing helix chain 'b' and resid 162 through 171 removed outlier: 3.623A pdb=" N ALA b 166 " --> pdb=" O THR b 162 " (cutoff:3.500A) Processing helix chain 'b' and resid 200 through 215 removed outlier: 3.567A pdb=" N ALA b 204 " --> pdb=" O ALA b 200 " (cutoff:3.500A) Processing helix chain 'b' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU b 249 " --> pdb=" O CYS b 245 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASN b 251 " --> pdb=" O ALA b 247 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA b 253 " --> pdb=" O LEU b 249 " (cutoff:3.500A) Processing helix chain 'b' and resid 275 through 279 Processing helix chain 'b' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL b 284 " --> pdb=" O PHE b 280 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU b 289 " --> pdb=" O ARG b 285 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP b 292 " --> pdb=" O ASP b 288 " (cutoff:3.500A) Processing helix chain 'b' and resid 307 through 327 Processing helix chain 'b' and resid 347 through 350 Processing helix chain 'f' and resid 51 through 60 removed outlier: 3.861A pdb=" N ALA f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) Processing helix chain 'f' and resid 65 through 76 removed outlier: 3.561A pdb=" N ARG f 75 " --> pdb=" O ALA f 71 " (cutoff:3.500A) Processing helix chain 'f' and resid 90 through 100 removed outlier: 3.665A pdb=" N ALA f 95 " --> pdb=" O PRO f 91 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N SER f 96 " --> pdb=" O GLU f 92 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA f 97 " --> pdb=" O ALA f 93 " (cutoff:3.500A) Processing helix chain 'f' and resid 109 through 116 Processing helix chain 'f' and resid 117 through 122 Processing helix chain 'f' and resid 136 through 151 removed outlier: 3.725A pdb=" N THR f 141 " --> pdb=" O GLN f 137 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA f 142 " --> pdb=" O ALA f 138 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU f 148 " --> pdb=" O ASP f 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS f 149 " --> pdb=" O GLY f 145 " (cutoff:3.500A) Processing helix chain 'f' and resid 162 through 171 removed outlier: 3.621A pdb=" N ALA f 166 " --> pdb=" O THR f 162 " (cutoff:3.500A) Processing helix chain 'f' and resid 200 through 215 removed outlier: 3.567A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) Processing helix chain 'f' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU f 249 " --> pdb=" O CYS f 245 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ASN f 251 " --> pdb=" O ALA f 247 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA f 253 " --> pdb=" O LEU f 249 " (cutoff:3.500A) Processing helix chain 'f' and resid 275 through 279 Processing helix chain 'f' and resid 280 through 298 removed outlier: 3.773A pdb=" N VAL f 284 " --> pdb=" O PHE f 280 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU f 289 " --> pdb=" O ARG f 285 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP f 292 " --> pdb=" O ASP f 288 " (cutoff:3.500A) Processing helix chain 'f' and resid 307 through 327 Processing helix chain 'f' and resid 347 through 350 Processing helix chain 'e' and resid 51 through 60 removed outlier: 3.861A pdb=" N ALA e 58 " --> pdb=" O ASP e 54 " (cutoff:3.500A) Processing helix chain 'e' and resid 65 through 76 removed outlier: 3.559A pdb=" N ARG e 75 " --> pdb=" O ALA e 71 " (cutoff:3.500A) Processing helix chain 'e' and resid 90 through 100 removed outlier: 3.659A pdb=" N ALA e 95 " --> pdb=" O PRO e 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER e 96 " --> pdb=" O GLU e 92 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA e 97 " --> pdb=" O ALA e 93 " (cutoff:3.500A) Processing helix chain 'e' and resid 109 through 116 Processing helix chain 'e' and resid 117 through 122 Processing helix chain 'e' and resid 136 through 151 removed outlier: 3.724A pdb=" N THR e 141 " --> pdb=" O GLN e 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA e 142 " --> pdb=" O ALA e 138 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU e 148 " --> pdb=" O ASP e 144 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS e 149 " --> pdb=" O GLY e 145 " (cutoff:3.500A) Processing helix chain 'e' and resid 162 through 171 removed outlier: 3.621A pdb=" N ALA e 166 " --> pdb=" O THR e 162 " (cutoff:3.500A) Processing helix chain 'e' and resid 200 through 215 removed outlier: 3.578A pdb=" N ALA e 204 " --> pdb=" O ALA e 200 " (cutoff:3.500A) Processing helix chain 'e' and resid 245 through 253 removed outlier: 3.761A pdb=" N LEU e 249 " --> pdb=" O CYS e 245 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN e 251 " --> pdb=" O ALA e 247 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA e 253 " --> pdb=" O LEU e 249 " (cutoff:3.500A) Processing helix chain 'e' and resid 275 through 279 Processing helix chain 'e' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL e 284 " --> pdb=" O PHE e 280 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU e 289 " --> pdb=" O ARG e 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP e 292 " --> pdb=" O ASP e 288 " (cutoff:3.500A) Processing helix chain 'e' and resid 307 through 327 Processing helix chain 'e' and resid 347 through 350 Processing helix chain 'd' and resid 51 through 60 removed outlier: 3.860A pdb=" N ALA d 58 " --> pdb=" O ASP d 54 " (cutoff:3.500A) Processing helix chain 'd' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG d 75 " --> pdb=" O ALA d 71 " (cutoff:3.500A) Processing helix chain 'd' and resid 90 through 100 removed outlier: 3.658A pdb=" N ALA d 95 " --> pdb=" O PRO d 91 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N SER d 96 " --> pdb=" O GLU d 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA d 97 " --> pdb=" O ALA d 93 " (cutoff:3.500A) Processing helix chain 'd' and resid 109 through 116 Processing helix chain 'd' and resid 117 through 122 Processing helix chain 'd' and resid 136 through 151 removed outlier: 3.728A pdb=" N THR d 141 " --> pdb=" O GLN d 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA d 142 " --> pdb=" O ALA d 138 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU d 148 " --> pdb=" O ASP d 144 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS d 149 " --> pdb=" O GLY d 145 " (cutoff:3.500A) Processing helix chain 'd' and resid 162 through 171 removed outlier: 3.623A pdb=" N ALA d 166 " --> pdb=" O THR d 162 " (cutoff:3.500A) Processing helix chain 'd' and resid 200 through 215 removed outlier: 3.564A pdb=" N ALA d 204 " --> pdb=" O ALA d 200 " (cutoff:3.500A) Processing helix chain 'd' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU d 249 " --> pdb=" O CYS d 245 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASN d 251 " --> pdb=" O ALA d 247 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA d 253 " --> pdb=" O LEU d 249 " (cutoff:3.500A) Processing helix chain 'd' and resid 275 through 279 Processing helix chain 'd' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL d 284 " --> pdb=" O PHE d 280 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU d 289 " --> pdb=" O ARG d 285 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP d 292 " --> pdb=" O ASP d 288 " (cutoff:3.500A) Processing helix chain 'd' and resid 307 through 327 Processing helix chain 'd' and resid 347 through 350 Processing helix chain 'c' and resid 51 through 60 removed outlier: 3.858A pdb=" N ALA c 58 " --> pdb=" O ASP c 54 " (cutoff:3.500A) Processing helix chain 'c' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG c 75 " --> pdb=" O ALA c 71 " (cutoff:3.500A) Processing helix chain 'c' and resid 90 through 100 removed outlier: 3.660A pdb=" N ALA c 95 " --> pdb=" O PRO c 91 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N SER c 96 " --> pdb=" O GLU c 92 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA c 97 " --> pdb=" O ALA c 93 " (cutoff:3.500A) Processing helix chain 'c' and resid 109 through 116 Processing helix chain 'c' and resid 117 through 122 Processing helix chain 'c' and resid 136 through 151 removed outlier: 3.723A pdb=" N THR c 141 " --> pdb=" O GLN c 137 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA c 142 " --> pdb=" O ALA c 138 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU c 148 " --> pdb=" O ASP c 144 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS c 149 " --> pdb=" O GLY c 145 " (cutoff:3.500A) Processing helix chain 'c' and resid 162 through 171 removed outlier: 3.625A pdb=" N ALA c 166 " --> pdb=" O THR c 162 " (cutoff:3.500A) Processing helix chain 'c' and resid 200 through 215 removed outlier: 3.569A pdb=" N ALA c 204 " --> pdb=" O ALA c 200 " (cutoff:3.500A) Processing helix chain 'c' and resid 245 through 253 removed outlier: 3.762A pdb=" N LEU c 249 " --> pdb=" O CYS c 245 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASN c 251 " --> pdb=" O ALA c 247 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA c 253 " --> pdb=" O LEU c 249 " (cutoff:3.500A) Processing helix chain 'c' and resid 275 through 279 Processing helix chain 'c' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL c 284 " --> pdb=" O PHE c 280 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU c 289 " --> pdb=" O ARG c 285 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP c 292 " --> pdb=" O ASP c 288 " (cutoff:3.500A) Processing helix chain 'c' and resid 307 through 327 Processing helix chain 'c' and resid 347 through 350 Processing helix chain 'g' and resid 51 through 60 removed outlier: 3.854A pdb=" N ALA g 58 " --> pdb=" O ASP g 54 " (cutoff:3.500A) Processing helix chain 'g' and resid 65 through 76 removed outlier: 3.557A pdb=" N ARG g 75 " --> pdb=" O ALA g 71 " (cutoff:3.500A) Processing helix chain 'g' and resid 90 through 100 removed outlier: 3.664A pdb=" N ALA g 95 " --> pdb=" O PRO g 91 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N SER g 96 " --> pdb=" O GLU g 92 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ALA g 97 " --> pdb=" O ALA g 93 " (cutoff:3.500A) Processing helix chain 'g' and resid 109 through 116 Processing helix chain 'g' and resid 117 through 122 Processing helix chain 'g' and resid 136 through 151 removed outlier: 3.726A pdb=" N THR g 141 " --> pdb=" O GLN g 137 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA g 142 " --> pdb=" O ALA g 138 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU g 148 " --> pdb=" O ASP g 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS g 149 " --> pdb=" O GLY g 145 " (cutoff:3.500A) Processing helix chain 'g' and resid 162 through 171 removed outlier: 3.619A pdb=" N ALA g 166 " --> pdb=" O THR g 162 " (cutoff:3.500A) Processing helix chain 'g' and resid 200 through 215 removed outlier: 3.571A pdb=" N ALA g 204 " --> pdb=" O ALA g 200 " (cutoff:3.500A) Processing helix chain 'g' and resid 245 through 253 removed outlier: 3.763A pdb=" N LEU g 249 " --> pdb=" O CYS g 245 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN g 251 " --> pdb=" O ALA g 247 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA g 253 " --> pdb=" O LEU g 249 " (cutoff:3.500A) Processing helix chain 'g' and resid 275 through 279 Processing helix chain 'g' and resid 280 through 298 removed outlier: 3.773A pdb=" N VAL g 284 " --> pdb=" O PHE g 280 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU g 289 " --> pdb=" O ARG g 285 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP g 292 " --> pdb=" O ASP g 288 " (cutoff:3.500A) Processing helix chain 'g' and resid 307 through 327 Processing helix chain 'g' and resid 347 through 351 Processing helix chain 'h' and resid 51 through 60 removed outlier: 3.856A pdb=" N ALA h 58 " --> pdb=" O ASP h 54 " (cutoff:3.500A) Processing helix chain 'h' and resid 65 through 76 removed outlier: 3.553A pdb=" N ARG h 75 " --> pdb=" O ALA h 71 " (cutoff:3.500A) Processing helix chain 'h' and resid 90 through 100 removed outlier: 3.668A pdb=" N ALA h 95 " --> pdb=" O PRO h 91 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER h 96 " --> pdb=" O GLU h 92 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA h 97 " --> pdb=" O ALA h 93 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 116 Processing helix chain 'h' and resid 117 through 122 Processing helix chain 'h' and resid 136 through 151 removed outlier: 3.727A pdb=" N THR h 141 " --> pdb=" O GLN h 137 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA h 142 " --> pdb=" O ALA h 138 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU h 148 " --> pdb=" O ASP h 144 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS h 149 " --> pdb=" O GLY h 145 " (cutoff:3.500A) Processing helix chain 'h' and resid 162 through 171 removed outlier: 3.623A pdb=" N ALA h 166 " --> pdb=" O THR h 162 " (cutoff:3.500A) Processing helix chain 'h' and resid 200 through 215 removed outlier: 3.571A pdb=" N ALA h 204 " --> pdb=" O ALA h 200 " (cutoff:3.500A) Processing helix chain 'h' and resid 245 through 253 removed outlier: 3.765A pdb=" N LEU h 249 " --> pdb=" O CYS h 245 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ASN h 251 " --> pdb=" O ALA h 247 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA h 253 " --> pdb=" O LEU h 249 " (cutoff:3.500A) Processing helix chain 'h' and resid 275 through 279 Processing helix chain 'h' and resid 280 through 298 removed outlier: 3.774A pdb=" N VAL h 284 " --> pdb=" O PHE h 280 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU h 289 " --> pdb=" O ARG h 285 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP h 292 " --> pdb=" O ASP h 288 " (cutoff:3.500A) Processing helix chain 'h' and resid 307 through 327 Processing helix chain 'h' and resid 347 through 351 Processing helix chain 'l' and resid 51 through 60 removed outlier: 3.859A pdb=" N ALA l 58 " --> pdb=" O ASP l 54 " (cutoff:3.500A) Processing helix chain 'l' and resid 65 through 76 removed outlier: 3.555A pdb=" N ARG l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) Processing helix chain 'l' and resid 90 through 100 removed outlier: 3.667A pdb=" N ALA l 95 " --> pdb=" O PRO l 91 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N SER l 96 " --> pdb=" O GLU l 92 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA l 97 " --> pdb=" O ALA l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 109 through 116 Processing helix chain 'l' and resid 117 through 122 Processing helix chain 'l' and resid 136 through 151 removed outlier: 3.728A pdb=" N THR l 141 " --> pdb=" O GLN l 137 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA l 142 " --> pdb=" O ALA l 138 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU l 148 " --> pdb=" O ASP l 144 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS l 149 " --> pdb=" O GLY l 145 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 171 removed outlier: 3.624A pdb=" N ALA l 166 " --> pdb=" O THR l 162 " (cutoff:3.500A) Processing helix chain 'l' and resid 200 through 215 removed outlier: 3.577A pdb=" N ALA l 204 " --> pdb=" O ALA l 200 " (cutoff:3.500A) Processing helix chain 'l' and resid 245 through 253 removed outlier: 3.764A pdb=" N LEU l 249 " --> pdb=" O CYS l 245 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN l 251 " --> pdb=" O ALA l 247 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA l 253 " --> pdb=" O LEU l 249 " (cutoff:3.500A) Processing helix chain 'l' and resid 275 through 279 Processing helix chain 'l' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL l 284 " --> pdb=" O PHE l 280 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU l 289 " --> pdb=" O ARG l 285 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP l 292 " --> pdb=" O ASP l 288 " (cutoff:3.500A) Processing helix chain 'l' and resid 307 through 327 Processing helix chain 'l' and resid 347 through 351 Processing helix chain 'k' and resid 51 through 60 removed outlier: 3.854A pdb=" N ALA k 58 " --> pdb=" O ASP k 54 " (cutoff:3.500A) Processing helix chain 'k' and resid 65 through 76 removed outlier: 3.558A pdb=" N ARG k 75 " --> pdb=" O ALA k 71 " (cutoff:3.500A) Processing helix chain 'k' and resid 90 through 100 removed outlier: 3.666A pdb=" N ALA k 95 " --> pdb=" O PRO k 91 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N SER k 96 " --> pdb=" O GLU k 92 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA k 97 " --> pdb=" O ALA k 93 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 116 Processing helix chain 'k' and resid 117 through 122 Processing helix chain 'k' and resid 136 through 151 removed outlier: 3.732A pdb=" N THR k 141 " --> pdb=" O GLN k 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA k 142 " --> pdb=" O ALA k 138 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU k 148 " --> pdb=" O ASP k 144 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS k 149 " --> pdb=" O GLY k 145 " (cutoff:3.500A) Processing helix chain 'k' and resid 162 through 171 removed outlier: 3.625A pdb=" N ALA k 166 " --> pdb=" O THR k 162 " (cutoff:3.500A) Processing helix chain 'k' and resid 200 through 215 removed outlier: 3.582A pdb=" N ALA k 204 " --> pdb=" O ALA k 200 " (cutoff:3.500A) Processing helix chain 'k' and resid 245 through 253 removed outlier: 3.760A pdb=" N LEU k 249 " --> pdb=" O CYS k 245 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN k 251 " --> pdb=" O ALA k 247 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA k 253 " --> pdb=" O LEU k 249 " (cutoff:3.500A) Processing helix chain 'k' and resid 275 through 279 Processing helix chain 'k' and resid 280 through 298 removed outlier: 3.772A pdb=" N VAL k 284 " --> pdb=" O PHE k 280 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU k 289 " --> pdb=" O ARG k 285 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP k 292 " --> pdb=" O ASP k 288 " (cutoff:3.500A) Processing helix chain 'k' and resid 307 through 327 Processing helix chain 'k' and resid 347 through 351 Processing helix chain 'j' and resid 51 through 60 removed outlier: 3.854A pdb=" N ALA j 58 " --> pdb=" O ASP j 54 " (cutoff:3.500A) Processing helix chain 'j' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG j 75 " --> pdb=" O ALA j 71 " (cutoff:3.500A) Processing helix chain 'j' and resid 90 through 100 removed outlier: 3.662A pdb=" N ALA j 95 " --> pdb=" O PRO j 91 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N SER j 96 " --> pdb=" O GLU j 92 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ALA j 97 " --> pdb=" O ALA j 93 " (cutoff:3.500A) Processing helix chain 'j' and resid 109 through 116 Processing helix chain 'j' and resid 117 through 122 Processing helix chain 'j' and resid 136 through 151 removed outlier: 3.731A pdb=" N THR j 141 " --> pdb=" O GLN j 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA j 142 " --> pdb=" O ALA j 138 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU j 148 " --> pdb=" O ASP j 144 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS j 149 " --> pdb=" O GLY j 145 " (cutoff:3.500A) Processing helix chain 'j' and resid 162 through 171 removed outlier: 3.621A pdb=" N ALA j 166 " --> pdb=" O THR j 162 " (cutoff:3.500A) Processing helix chain 'j' and resid 200 through 215 removed outlier: 3.581A pdb=" N ALA j 204 " --> pdb=" O ALA j 200 " (cutoff:3.500A) Processing helix chain 'j' and resid 245 through 253 removed outlier: 3.764A pdb=" N LEU j 249 " --> pdb=" O CYS j 245 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN j 251 " --> pdb=" O ALA j 247 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA j 253 " --> pdb=" O LEU j 249 " (cutoff:3.500A) Processing helix chain 'j' and resid 275 through 279 Processing helix chain 'j' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL j 284 " --> pdb=" O PHE j 280 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU j 289 " --> pdb=" O ARG j 285 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP j 292 " --> pdb=" O ASP j 288 " (cutoff:3.500A) Processing helix chain 'j' and resid 307 through 327 Processing helix chain 'j' and resid 347 through 351 Processing helix chain 'i' and resid 51 through 60 removed outlier: 3.859A pdb=" N ALA i 58 " --> pdb=" O ASP i 54 " (cutoff:3.500A) Processing helix chain 'i' and resid 65 through 76 removed outlier: 3.554A pdb=" N ARG i 75 " --> pdb=" O ALA i 71 " (cutoff:3.500A) Processing helix chain 'i' and resid 90 through 100 removed outlier: 3.667A pdb=" N ALA i 95 " --> pdb=" O PRO i 91 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N SER i 96 " --> pdb=" O GLU i 92 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA i 97 " --> pdb=" O ALA i 93 " (cutoff:3.500A) Processing helix chain 'i' and resid 109 through 116 Processing helix chain 'i' and resid 117 through 122 Processing helix chain 'i' and resid 136 through 151 removed outlier: 3.731A pdb=" N THR i 141 " --> pdb=" O GLN i 137 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA i 142 " --> pdb=" O ALA i 138 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU i 148 " --> pdb=" O ASP i 144 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS i 149 " --> pdb=" O GLY i 145 " (cutoff:3.500A) Processing helix chain 'i' and resid 162 through 171 removed outlier: 3.622A pdb=" N ALA i 166 " --> pdb=" O THR i 162 " (cutoff:3.500A) Processing helix chain 'i' and resid 200 through 215 removed outlier: 3.576A pdb=" N ALA i 204 " --> pdb=" O ALA i 200 " (cutoff:3.500A) Processing helix chain 'i' and resid 245 through 253 removed outlier: 3.764A pdb=" N LEU i 249 " --> pdb=" O CYS i 245 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA i 253 " --> pdb=" O LEU i 249 " (cutoff:3.500A) Processing helix chain 'i' and resid 275 through 279 Processing helix chain 'i' and resid 280 through 298 removed outlier: 3.771A pdb=" N VAL i 284 " --> pdb=" O PHE i 280 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU i 289 " --> pdb=" O ARG i 285 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP i 292 " --> pdb=" O ASP i 288 " (cutoff:3.500A) Processing helix chain 'i' and resid 307 through 327 Processing helix chain 'i' and resid 347 through 351 Processing sheet with id= A, first strand: chain 'A' and resid 28 through 29 removed outlier: 6.028A pdb=" N GLY A 28 " --> pdb=" O VAL A 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'A' and resid 32 through 33 Processing sheet with id= C, first strand: chain 'A' and resid 47 through 48 Processing sheet with id= D, first strand: chain 'A' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA A 194 " --> pdb=" O ASP A 189 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG A 265 " --> pdb=" O ILE A 259 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'A' and resid 331 through 337 removed outlier: 7.177A pdb=" N THR A 360 " --> pdb=" O ILE A 332 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE A 334 " --> pdb=" O ARG A 358 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG A 358 " --> pdb=" O PHE A 334 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N VAL A 336 " --> pdb=" O ASN A 356 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN A 356 " --> pdb=" O VAL A 336 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ILE A 357 " --> pdb=" O GLU G 373 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'A' and resid 352 through 353 removed outlier: 3.751A pdb=" N VAL A 353 " --> pdb=" O ASN G 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= G Processing sheet with id= H, first strand: chain 'A' and resid 367 through 368 removed outlier: 7.131A pdb=" N ASN A 367 " --> pdb=" O VAL 0 353 " (cutoff:3.500A) No H-bonds generated for sheet with id= H Processing sheet with id= I, first strand: chain 'A' and resid 373 through 374 removed outlier: 3.696A pdb=" N PHE 0 359 " --> pdb=" O GLU A 373 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ASN 0 356 " --> pdb=" O VAL 0 336 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL 0 336 " --> pdb=" O ASN 0 356 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ARG 0 358 " --> pdb=" O PHE 0 334 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE 0 334 " --> pdb=" O ARG 0 358 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N THR 0 360 " --> pdb=" O ILE 0 332 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'B' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY B 28 " --> pdb=" O VAL B 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= J Processing sheet with id= K, first strand: chain 'B' and resid 32 through 33 Processing sheet with id= L, first strand: chain 'B' and resid 47 through 48 Processing sheet with id= M, first strand: chain 'B' and resid 186 through 189 removed outlier: 3.784A pdb=" N ALA B 194 " --> pdb=" O ASP B 189 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'B' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG B 265 " --> pdb=" O ILE B 259 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'B' and resid 331 through 337 removed outlier: 7.174A pdb=" N THR B 360 " --> pdb=" O ILE B 332 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N PHE B 334 " --> pdb=" O ARG B 358 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ARG B 358 " --> pdb=" O PHE B 334 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N VAL B 336 " --> pdb=" O ASN B 356 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN B 356 " --> pdb=" O VAL B 336 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ILE B 357 " --> pdb=" O GLU H 373 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'B' and resid 352 through 353 removed outlier: 3.785A pdb=" N VAL B 353 " --> pdb=" O ASN H 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain 'B' and resid 367 through 368 removed outlier: 7.145A pdb=" N ASN B 367 " --> pdb=" O VAL 1 353 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'B' and resid 373 through 374 removed outlier: 3.711A pdb=" N PHE 1 359 " --> pdb=" O GLU B 373 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ASN 1 356 " --> pdb=" O VAL 1 336 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL 1 336 " --> pdb=" O ASN 1 356 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ARG 1 358 " --> pdb=" O PHE 1 334 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE 1 334 " --> pdb=" O ARG 1 358 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N THR 1 360 " --> pdb=" O ILE 1 332 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'F' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY F 28 " --> pdb=" O VAL F 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= S Processing sheet with id= T, first strand: chain 'F' and resid 32 through 33 Processing sheet with id= U, first strand: chain 'F' and resid 47 through 48 Processing sheet with id= V, first strand: chain 'F' and resid 186 through 189 removed outlier: 3.781A pdb=" N ALA F 194 " --> pdb=" O ASP F 189 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'F' and resid 257 through 259 removed outlier: 3.868A pdb=" N ARG F 265 " --> pdb=" O ILE F 259 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'F' and resid 331 through 337 removed outlier: 7.175A pdb=" N THR F 360 " --> pdb=" O ILE F 332 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N PHE F 334 " --> pdb=" O ARG F 358 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ARG F 358 " --> pdb=" O PHE F 334 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL F 336 " --> pdb=" O ASN F 356 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN F 356 " --> pdb=" O VAL F 336 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ILE F 357 " --> pdb=" O GLU L 373 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'F' and resid 352 through 353 removed outlier: 3.783A pdb=" N VAL F 353 " --> pdb=" O ASN L 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= Y Processing sheet with id= Z, first strand: chain 'F' and resid 367 through 368 removed outlier: 7.152A pdb=" N ASN F 367 " --> pdb=" O VAL 5 353 " (cutoff:3.500A) No H-bonds generated for sheet with id= Z Processing sheet with id= AA, first strand: chain 'F' and resid 373 through 374 removed outlier: 6.755A pdb=" N GLU F 373 " --> pdb=" O PHE 5 359 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N ASP 5 361 " --> pdb=" O GLU F 373 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ASN 5 356 " --> pdb=" O VAL 5 336 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N VAL 5 336 " --> pdb=" O ASN 5 356 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG 5 358 " --> pdb=" O PHE 5 334 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE 5 334 " --> pdb=" O ARG 5 358 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N THR 5 360 " --> pdb=" O ILE 5 332 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'E' and resid 28 through 29 removed outlier: 6.029A pdb=" N GLY E 28 " --> pdb=" O VAL E 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= AB Processing sheet with id= AC, first strand: chain 'E' and resid 32 through 33 Processing sheet with id= AD, first strand: chain 'E' and resid 47 through 48 Processing sheet with id= AE, first strand: chain 'E' and resid 186 through 189 removed outlier: 3.774A pdb=" N ALA E 194 " --> pdb=" O ASP E 189 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'E' and resid 257 through 259 removed outlier: 3.869A pdb=" N ARG E 265 " --> pdb=" O ILE E 259 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'E' and resid 331 through 337 removed outlier: 7.176A pdb=" N THR E 360 " --> pdb=" O ILE E 332 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N PHE E 334 " --> pdb=" O ARG E 358 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG E 358 " --> pdb=" O PHE E 334 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL E 336 " --> pdb=" O ASN E 356 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ASN E 356 " --> pdb=" O VAL E 336 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N ILE E 357 " --> pdb=" O GLU K 373 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'E' and resid 352 through 353 removed outlier: 3.745A pdb=" N VAL E 353 " --> pdb=" O ASN K 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= AH Processing sheet with id= AI, first strand: chain 'E' and resid 367 through 368 removed outlier: 7.139A pdb=" N ASN E 367 " --> pdb=" O VAL 4 353 " (cutoff:3.500A) No H-bonds generated for sheet with id= AI Processing sheet with id= AJ, first strand: chain 'E' and resid 373 through 374 removed outlier: 3.692A pdb=" N PHE 4 359 " --> pdb=" O GLU E 373 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ASN 4 356 " --> pdb=" O VAL 4 336 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL 4 336 " --> pdb=" O ASN 4 356 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ARG 4 358 " --> pdb=" O PHE 4 334 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE 4 334 " --> pdb=" O ARG 4 358 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N THR 4 360 " --> pdb=" O ILE 4 332 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'D' and resid 28 through 29 removed outlier: 6.027A pdb=" N GLY D 28 " --> pdb=" O VAL D 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= AK Processing sheet with id= AL, first strand: chain 'D' and resid 32 through 33 Processing sheet with id= AM, first strand: chain 'D' and resid 47 through 48 Processing sheet with id= AN, first strand: chain 'D' and resid 186 through 189 removed outlier: 3.778A pdb=" N ALA D 194 " --> pdb=" O ASP D 189 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'D' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG D 265 " --> pdb=" O ILE D 259 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'D' and resid 331 through 337 removed outlier: 7.178A pdb=" N THR D 360 " --> pdb=" O ILE D 332 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE D 334 " --> pdb=" O ARG D 358 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG D 358 " --> pdb=" O PHE D 334 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL D 336 " --> pdb=" O ASN D 356 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ASN D 356 " --> pdb=" O VAL D 336 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N ILE D 357 " --> pdb=" O GLU J 373 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'D' and resid 352 through 353 removed outlier: 3.761A pdb=" N VAL D 353 " --> pdb=" O ASN J 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= AQ Processing sheet with id= AR, first strand: chain 'D' and resid 367 through 368 removed outlier: 7.163A pdb=" N ASN D 367 " --> pdb=" O VAL 3 353 " (cutoff:3.500A) No H-bonds generated for sheet with id= AR Processing sheet with id= AS, first strand: chain 'D' and resid 373 through 374 removed outlier: 3.734A pdb=" N PHE 3 359 " --> pdb=" O GLU D 373 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ASN 3 356 " --> pdb=" O VAL 3 336 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL 3 336 " --> pdb=" O ASN 3 356 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG 3 358 " --> pdb=" O PHE 3 334 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N PHE 3 334 " --> pdb=" O ARG 3 358 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N THR 3 360 " --> pdb=" O ILE 3 332 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'C' and resid 28 through 29 removed outlier: 6.028A pdb=" N GLY C 28 " --> pdb=" O VAL C 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= AT Processing sheet with id= AU, first strand: chain 'C' and resid 32 through 33 Processing sheet with id= AV, first strand: chain 'C' and resid 47 through 48 Processing sheet with id= AW, first strand: chain 'C' and resid 186 through 189 removed outlier: 3.781A pdb=" N ALA C 194 " --> pdb=" O ASP C 189 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'C' and resid 257 through 259 removed outlier: 3.868A pdb=" N ARG C 265 " --> pdb=" O ILE C 259 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'C' and resid 331 through 337 removed outlier: 7.174A pdb=" N THR C 360 " --> pdb=" O ILE C 332 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N PHE C 334 " --> pdb=" O ARG C 358 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ARG C 358 " --> pdb=" O PHE C 334 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N VAL C 336 " --> pdb=" O ASN C 356 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ASN C 356 " --> pdb=" O VAL C 336 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N ILE C 357 " --> pdb=" O GLU I 373 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'C' and resid 352 through 353 removed outlier: 3.735A pdb=" N VAL C 353 " --> pdb=" O ASN I 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= AZ Processing sheet with id= BA, first strand: chain 'C' and resid 367 through 368 removed outlier: 7.142A pdb=" N ASN C 367 " --> pdb=" O VAL 2 353 " (cutoff:3.500A) No H-bonds generated for sheet with id= BA Processing sheet with id= BB, first strand: chain 'C' and resid 373 through 374 removed outlier: 3.683A pdb=" N PHE 2 359 " --> pdb=" O GLU C 373 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN 2 356 " --> pdb=" O VAL 2 336 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N VAL 2 336 " --> pdb=" O ASN 2 356 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG 2 358 " --> pdb=" O PHE 2 334 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE 2 334 " --> pdb=" O ARG 2 358 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N THR 2 360 " --> pdb=" O ILE 2 332 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain '0' and resid 28 through 29 removed outlier: 6.026A pdb=" N GLY 0 28 " --> pdb=" O VAL 0 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= BC Processing sheet with id= BD, first strand: chain '0' and resid 32 through 33 Processing sheet with id= BE, first strand: chain '0' and resid 47 through 48 Processing sheet with id= BF, first strand: chain '0' and resid 186 through 189 removed outlier: 3.774A pdb=" N ALA 0 194 " --> pdb=" O ASP 0 189 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain '0' and resid 257 through 259 removed outlier: 3.866A pdb=" N ARG 0 265 " --> pdb=" O ILE 0 259 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain '1' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY 1 28 " --> pdb=" O VAL 1 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= BH Processing sheet with id= BI, first strand: chain '1' and resid 32 through 33 Processing sheet with id= BJ, first strand: chain '1' and resid 47 through 48 Processing sheet with id= BK, first strand: chain '1' and resid 186 through 189 removed outlier: 3.781A pdb=" N ALA 1 194 " --> pdb=" O ASP 1 189 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain '1' and resid 257 through 259 removed outlier: 3.871A pdb=" N ARG 1 265 " --> pdb=" O ILE 1 259 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain '5' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY 5 28 " --> pdb=" O VAL 5 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= BM Processing sheet with id= BN, first strand: chain '5' and resid 32 through 33 Processing sheet with id= BO, first strand: chain '5' and resid 47 through 48 Processing sheet with id= BP, first strand: chain '5' and resid 186 through 189 removed outlier: 3.782A pdb=" N ALA 5 194 " --> pdb=" O ASP 5 189 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain '5' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG 5 265 " --> pdb=" O ILE 5 259 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain '4' and resid 28 through 29 removed outlier: 6.030A pdb=" N GLY 4 28 " --> pdb=" O VAL 4 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= BR Processing sheet with id= BS, first strand: chain '4' and resid 32 through 33 Processing sheet with id= BT, first strand: chain '4' and resid 47 through 48 Processing sheet with id= BU, first strand: chain '4' and resid 186 through 189 removed outlier: 3.778A pdb=" N ALA 4 194 " --> pdb=" O ASP 4 189 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain '4' and resid 257 through 259 removed outlier: 3.873A pdb=" N ARG 4 265 " --> pdb=" O ILE 4 259 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain '3' and resid 28 through 29 removed outlier: 6.025A pdb=" N GLY 3 28 " --> pdb=" O VAL 3 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= BW Processing sheet with id= BX, first strand: chain '3' and resid 32 through 33 Processing sheet with id= BY, first strand: chain '3' and resid 47 through 48 Processing sheet with id= BZ, first strand: chain '3' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA 3 194 " --> pdb=" O ASP 3 189 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain '3' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG 3 265 " --> pdb=" O ILE 3 259 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain '2' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY 2 28 " --> pdb=" O VAL 2 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= CB Processing sheet with id= CC, first strand: chain '2' and resid 32 through 33 Processing sheet with id= CD, first strand: chain '2' and resid 47 through 48 Processing sheet with id= CE, first strand: chain '2' and resid 186 through 189 removed outlier: 3.778A pdb=" N ALA 2 194 " --> pdb=" O ASP 2 189 " (cutoff:3.500A) Processing sheet with id= CF, first strand: chain '2' and resid 257 through 259 removed outlier: 3.866A pdb=" N ARG 2 265 " --> pdb=" O ILE 2 259 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'G' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY G 28 " --> pdb=" O VAL G 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= CG Processing sheet with id= CH, first strand: chain 'G' and resid 32 through 33 Processing sheet with id= CI, first strand: chain 'G' and resid 47 through 48 Processing sheet with id= CJ, first strand: chain 'G' and resid 186 through 189 removed outlier: 3.779A pdb=" N ALA G 194 " --> pdb=" O ASP G 189 " (cutoff:3.500A) Processing sheet with id= CK, first strand: chain 'G' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG G 265 " --> pdb=" O ILE G 259 " (cutoff:3.500A) Processing sheet with id= CL, first strand: chain 'G' and resid 331 through 337 removed outlier: 7.175A pdb=" N THR G 360 " --> pdb=" O ILE G 332 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N PHE G 334 " --> pdb=" O ARG G 358 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ARG G 358 " --> pdb=" O PHE G 334 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL G 336 " --> pdb=" O ASN G 356 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ASN G 356 " --> pdb=" O VAL G 336 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N ILE G 357 " --> pdb=" O GLU M 373 " (cutoff:3.500A) Processing sheet with id= CM, first strand: chain 'G' and resid 352 through 353 removed outlier: 3.752A pdb=" N VAL G 353 " --> pdb=" O ASN M 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= CM Processing sheet with id= CN, first strand: chain 'H' and resid 28 through 29 removed outlier: 6.027A pdb=" N GLY H 28 " --> pdb=" O VAL H 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= CN Processing sheet with id= CO, first strand: chain 'H' and resid 32 through 33 Processing sheet with id= CP, first strand: chain 'H' and resid 47 through 48 Processing sheet with id= CQ, first strand: chain 'H' and resid 186 through 189 removed outlier: 3.782A pdb=" N ALA H 194 " --> pdb=" O ASP H 189 " (cutoff:3.500A) Processing sheet with id= CR, first strand: chain 'H' and resid 257 through 259 removed outlier: 3.864A pdb=" N ARG H 265 " --> pdb=" O ILE H 259 " (cutoff:3.500A) Processing sheet with id= CS, first strand: chain 'H' and resid 331 through 337 removed outlier: 7.174A pdb=" N THR H 360 " --> pdb=" O ILE H 332 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N PHE H 334 " --> pdb=" O ARG H 358 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ARG H 358 " --> pdb=" O PHE H 334 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL H 336 " --> pdb=" O ASN H 356 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ASN H 356 " --> pdb=" O VAL H 336 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N ILE H 357 " --> pdb=" O GLU N 373 " (cutoff:3.500A) Processing sheet with id= CT, first strand: chain 'H' and resid 352 through 353 removed outlier: 3.756A pdb=" N VAL H 353 " --> pdb=" O ASN N 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= CT Processing sheet with id= CU, first strand: chain 'L' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY L 28 " --> pdb=" O VAL L 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= CU Processing sheet with id= CV, first strand: chain 'L' and resid 32 through 33 Processing sheet with id= CW, first strand: chain 'L' and resid 47 through 48 Processing sheet with id= CX, first strand: chain 'L' and resid 186 through 189 removed outlier: 3.778A pdb=" N ALA L 194 " --> pdb=" O ASP L 189 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'L' and resid 257 through 259 removed outlier: 3.871A pdb=" N ARG L 265 " --> pdb=" O ILE L 259 " (cutoff:3.500A) Processing sheet with id= CZ, first strand: chain 'L' and resid 331 through 337 removed outlier: 7.177A pdb=" N THR L 360 " --> pdb=" O ILE L 332 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N PHE L 334 " --> pdb=" O ARG L 358 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ARG L 358 " --> pdb=" O PHE L 334 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL L 336 " --> pdb=" O ASN L 356 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ASN L 356 " --> pdb=" O VAL L 336 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N ILE L 357 " --> pdb=" O GLU R 373 " (cutoff:3.500A) Processing sheet with id= DA, first strand: chain 'L' and resid 352 through 353 removed outlier: 3.713A pdb=" N VAL L 353 " --> pdb=" O ASN R 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= DA Processing sheet with id= DB, first strand: chain 'K' and resid 28 through 29 removed outlier: 6.023A pdb=" N GLY K 28 " --> pdb=" O VAL K 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= DB Processing sheet with id= DC, first strand: chain 'K' and resid 32 through 33 Processing sheet with id= DD, first strand: chain 'K' and resid 47 through 48 Processing sheet with id= DE, first strand: chain 'K' and resid 186 through 189 removed outlier: 3.779A pdb=" N ALA K 194 " --> pdb=" O ASP K 189 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'K' and resid 257 through 259 removed outlier: 3.865A pdb=" N ARG K 265 " --> pdb=" O ILE K 259 " (cutoff:3.500A) Processing sheet with id= DG, first strand: chain 'K' and resid 331 through 337 removed outlier: 7.174A pdb=" N THR K 360 " --> pdb=" O ILE K 332 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE K 334 " --> pdb=" O ARG K 358 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG K 358 " --> pdb=" O PHE K 334 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N VAL K 336 " --> pdb=" O ASN K 356 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ASN K 356 " --> pdb=" O VAL K 336 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ILE K 357 " --> pdb=" O GLU Q 373 " (cutoff:3.500A) Processing sheet with id= DH, first strand: chain 'K' and resid 352 through 353 removed outlier: 3.764A pdb=" N VAL K 353 " --> pdb=" O ASN Q 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= DH Processing sheet with id= DI, first strand: chain 'J' and resid 28 through 29 removed outlier: 6.027A pdb=" N GLY J 28 " --> pdb=" O VAL J 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= DI Processing sheet with id= DJ, first strand: chain 'J' and resid 32 through 33 Processing sheet with id= DK, first strand: chain 'J' and resid 47 through 48 Processing sheet with id= DL, first strand: chain 'J' and resid 186 through 189 removed outlier: 3.779A pdb=" N ALA J 194 " --> pdb=" O ASP J 189 " (cutoff:3.500A) Processing sheet with id= DM, first strand: chain 'J' and resid 257 through 259 removed outlier: 3.865A pdb=" N ARG J 265 " --> pdb=" O ILE J 259 " (cutoff:3.500A) Processing sheet with id= DN, first strand: chain 'J' and resid 331 through 337 removed outlier: 7.175A pdb=" N THR J 360 " --> pdb=" O ILE J 332 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N PHE J 334 " --> pdb=" O ARG J 358 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG J 358 " --> pdb=" O PHE J 334 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL J 336 " --> pdb=" O ASN J 356 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ASN J 356 " --> pdb=" O VAL J 336 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N PHE J 359 " --> pdb=" O GLU P 373 " (cutoff:3.500A) Processing sheet with id= DO, first strand: chain 'J' and resid 352 through 353 removed outlier: 3.746A pdb=" N VAL J 353 " --> pdb=" O ASN P 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= DO Processing sheet with id= DP, first strand: chain 'I' and resid 28 through 29 removed outlier: 6.026A pdb=" N GLY I 28 " --> pdb=" O VAL I 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= DP Processing sheet with id= DQ, first strand: chain 'I' and resid 32 through 33 Processing sheet with id= DR, first strand: chain 'I' and resid 47 through 48 Processing sheet with id= DS, first strand: chain 'I' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA I 194 " --> pdb=" O ASP I 189 " (cutoff:3.500A) Processing sheet with id= DT, first strand: chain 'I' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG I 265 " --> pdb=" O ILE I 259 " (cutoff:3.500A) Processing sheet with id= DU, first strand: chain 'I' and resid 331 through 337 removed outlier: 7.175A pdb=" N THR I 360 " --> pdb=" O ILE I 332 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N PHE I 334 " --> pdb=" O ARG I 358 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ARG I 358 " --> pdb=" O PHE I 334 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL I 336 " --> pdb=" O ASN I 356 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N ASN I 356 " --> pdb=" O VAL I 336 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE I 359 " --> pdb=" O GLU O 373 " (cutoff:3.500A) Processing sheet with id= DV, first strand: chain 'I' and resid 352 through 353 removed outlier: 3.750A pdb=" N VAL I 353 " --> pdb=" O ASN O 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= DV Processing sheet with id= DW, first strand: chain 'M' and resid 28 through 29 removed outlier: 6.026A pdb=" N GLY M 28 " --> pdb=" O VAL M 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= DW Processing sheet with id= DX, first strand: chain 'M' and resid 32 through 33 Processing sheet with id= DY, first strand: chain 'M' and resid 47 through 48 Processing sheet with id= DZ, first strand: chain 'M' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA M 194 " --> pdb=" O ASP M 189 " (cutoff:3.500A) Processing sheet with id= EA, first strand: chain 'M' and resid 257 through 259 removed outlier: 3.864A pdb=" N ARG M 265 " --> pdb=" O ILE M 259 " (cutoff:3.500A) Processing sheet with id= EB, first strand: chain 'M' and resid 331 through 337 removed outlier: 7.176A pdb=" N THR M 360 " --> pdb=" O ILE M 332 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE M 334 " --> pdb=" O ARG M 358 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ARG M 358 " --> pdb=" O PHE M 334 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL M 336 " --> pdb=" O ASN M 356 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N ASN M 356 " --> pdb=" O VAL M 336 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ILE M 357 " --> pdb=" O GLU a 373 " (cutoff:3.500A) Processing sheet with id= EC, first strand: chain 'M' and resid 352 through 353 removed outlier: 3.758A pdb=" N VAL M 353 " --> pdb=" O ASN a 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= EC Processing sheet with id= ED, first strand: chain 'N' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY N 28 " --> pdb=" O VAL N 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= ED Processing sheet with id= EE, first strand: chain 'N' and resid 32 through 33 Processing sheet with id= EF, first strand: chain 'N' and resid 47 through 48 Processing sheet with id= EG, first strand: chain 'N' and resid 186 through 189 removed outlier: 3.782A pdb=" N ALA N 194 " --> pdb=" O ASP N 189 " (cutoff:3.500A) Processing sheet with id= EH, first strand: chain 'N' and resid 257 through 259 removed outlier: 3.872A pdb=" N ARG N 265 " --> pdb=" O ILE N 259 " (cutoff:3.500A) Processing sheet with id= EI, first strand: chain 'N' and resid 331 through 337 removed outlier: 7.176A pdb=" N THR N 360 " --> pdb=" O ILE N 332 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N PHE N 334 " --> pdb=" O ARG N 358 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ARG N 358 " --> pdb=" O PHE N 334 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL N 336 " --> pdb=" O ASN N 356 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN N 356 " --> pdb=" O VAL N 336 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ILE N 357 " --> pdb=" O GLU b 373 " (cutoff:3.500A) Processing sheet with id= EJ, first strand: chain 'N' and resid 352 through 353 removed outlier: 3.739A pdb=" N VAL N 353 " --> pdb=" O ASN b 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= EJ Processing sheet with id= EK, first strand: chain 'R' and resid 28 through 29 removed outlier: 6.026A pdb=" N GLY R 28 " --> pdb=" O VAL R 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= EK Processing sheet with id= EL, first strand: chain 'R' and resid 32 through 33 Processing sheet with id= EM, first strand: chain 'R' and resid 47 through 48 Processing sheet with id= EN, first strand: chain 'R' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA R 194 " --> pdb=" O ASP R 189 " (cutoff:3.500A) Processing sheet with id= EO, first strand: chain 'R' and resid 257 through 259 removed outlier: 3.867A pdb=" N ARG R 265 " --> pdb=" O ILE R 259 " (cutoff:3.500A) Processing sheet with id= EP, first strand: chain 'R' and resid 331 through 337 removed outlier: 7.175A pdb=" N THR R 360 " --> pdb=" O ILE R 332 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE R 334 " --> pdb=" O ARG R 358 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG R 358 " --> pdb=" O PHE R 334 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N VAL R 336 " --> pdb=" O ASN R 356 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ASN R 356 " --> pdb=" O VAL R 336 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ILE R 357 " --> pdb=" O GLU f 373 " (cutoff:3.500A) Processing sheet with id= EQ, first strand: chain 'R' and resid 352 through 353 removed outlier: 3.741A pdb=" N VAL R 353 " --> pdb=" O ASN f 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= EQ Processing sheet with id= ER, first strand: chain 'Q' and resid 28 through 29 removed outlier: 6.026A pdb=" N GLY Q 28 " --> pdb=" O VAL Q 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= ER Processing sheet with id= ES, first strand: chain 'Q' and resid 32 through 33 Processing sheet with id= ET, first strand: chain 'Q' and resid 47 through 48 Processing sheet with id= EU, first strand: chain 'Q' and resid 186 through 189 removed outlier: 3.778A pdb=" N ALA Q 194 " --> pdb=" O ASP Q 189 " (cutoff:3.500A) Processing sheet with id= EV, first strand: chain 'Q' and resid 257 through 259 removed outlier: 3.874A pdb=" N ARG Q 265 " --> pdb=" O ILE Q 259 " (cutoff:3.500A) Processing sheet with id= EW, first strand: chain 'Q' and resid 331 through 337 removed outlier: 7.177A pdb=" N THR Q 360 " --> pdb=" O ILE Q 332 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N PHE Q 334 " --> pdb=" O ARG Q 358 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ARG Q 358 " --> pdb=" O PHE Q 334 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N VAL Q 336 " --> pdb=" O ASN Q 356 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ASN Q 356 " --> pdb=" O VAL Q 336 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE Q 357 " --> pdb=" O GLU e 373 " (cutoff:3.500A) Processing sheet with id= EX, first strand: chain 'Q' and resid 352 through 353 removed outlier: 3.756A pdb=" N VAL Q 353 " --> pdb=" O ASN e 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= EX Processing sheet with id= EY, first strand: chain 'P' and resid 28 through 29 removed outlier: 6.025A pdb=" N GLY P 28 " --> pdb=" O VAL P 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= EY Processing sheet with id= EZ, first strand: chain 'P' and resid 32 through 33 Processing sheet with id= FA, first strand: chain 'P' and resid 47 through 48 Processing sheet with id= FB, first strand: chain 'P' and resid 186 through 189 removed outlier: 3.782A pdb=" N ALA P 194 " --> pdb=" O ASP P 189 " (cutoff:3.500A) Processing sheet with id= FC, first strand: chain 'P' and resid 257 through 259 removed outlier: 3.869A pdb=" N ARG P 265 " --> pdb=" O ILE P 259 " (cutoff:3.500A) Processing sheet with id= FD, first strand: chain 'P' and resid 331 through 337 removed outlier: 7.174A pdb=" N THR P 360 " --> pdb=" O ILE P 332 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N PHE P 334 " --> pdb=" O ARG P 358 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ARG P 358 " --> pdb=" O PHE P 334 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N VAL P 336 " --> pdb=" O ASN P 356 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ASN P 356 " --> pdb=" O VAL P 336 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N ILE P 357 " --> pdb=" O GLU d 373 " (cutoff:3.500A) Processing sheet with id= FE, first strand: chain 'P' and resid 352 through 353 removed outlier: 3.743A pdb=" N VAL P 353 " --> pdb=" O ASN d 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= FE Processing sheet with id= FF, first strand: chain 'O' and resid 28 through 29 removed outlier: 6.023A pdb=" N GLY O 28 " --> pdb=" O VAL O 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= FF Processing sheet with id= FG, first strand: chain 'O' and resid 32 through 33 Processing sheet with id= FH, first strand: chain 'O' and resid 47 through 48 Processing sheet with id= FI, first strand: chain 'O' and resid 186 through 189 removed outlier: 3.781A pdb=" N ALA O 194 " --> pdb=" O ASP O 189 " (cutoff:3.500A) Processing sheet with id= FJ, first strand: chain 'O' and resid 257 through 259 removed outlier: 3.866A pdb=" N ARG O 265 " --> pdb=" O ILE O 259 " (cutoff:3.500A) Processing sheet with id= FK, first strand: chain 'O' and resid 331 through 337 removed outlier: 7.178A pdb=" N THR O 360 " --> pdb=" O ILE O 332 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE O 334 " --> pdb=" O ARG O 358 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ARG O 358 " --> pdb=" O PHE O 334 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N VAL O 336 " --> pdb=" O ASN O 356 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N ASN O 356 " --> pdb=" O VAL O 336 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE O 357 " --> pdb=" O GLU c 373 " (cutoff:3.500A) Processing sheet with id= FL, first strand: chain 'O' and resid 352 through 353 removed outlier: 3.749A pdb=" N VAL O 353 " --> pdb=" O ASN c 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= FL Processing sheet with id= FM, first strand: chain 'a' and resid 28 through 29 removed outlier: 6.023A pdb=" N GLY a 28 " --> pdb=" O VAL a 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= FM Processing sheet with id= FN, first strand: chain 'a' and resid 32 through 33 Processing sheet with id= FO, first strand: chain 'a' and resid 47 through 48 Processing sheet with id= FP, first strand: chain 'a' and resid 186 through 189 removed outlier: 3.781A pdb=" N ALA a 194 " --> pdb=" O ASP a 189 " (cutoff:3.500A) Processing sheet with id= FQ, first strand: chain 'a' and resid 257 through 259 removed outlier: 3.868A pdb=" N ARG a 265 " --> pdb=" O ILE a 259 " (cutoff:3.500A) Processing sheet with id= FR, first strand: chain 'a' and resid 331 through 337 removed outlier: 7.178A pdb=" N THR a 360 " --> pdb=" O ILE a 332 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N PHE a 334 " --> pdb=" O ARG a 358 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N ARG a 358 " --> pdb=" O PHE a 334 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N VAL a 336 " --> pdb=" O ASN a 356 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N ASN a 356 " --> pdb=" O VAL a 336 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE a 357 " --> pdb=" O GLU g 373 " (cutoff:3.500A) Processing sheet with id= FS, first strand: chain 'a' and resid 352 through 353 removed outlier: 3.725A pdb=" N VAL a 353 " --> pdb=" O ASN g 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= FS Processing sheet with id= FT, first strand: chain 'b' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY b 28 " --> pdb=" O VAL b 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= FT Processing sheet with id= FU, first strand: chain 'b' and resid 32 through 33 Processing sheet with id= FV, first strand: chain 'b' and resid 47 through 48 Processing sheet with id= FW, first strand: chain 'b' and resid 186 through 189 removed outlier: 3.778A pdb=" N ALA b 194 " --> pdb=" O ASP b 189 " (cutoff:3.500A) Processing sheet with id= FX, first strand: chain 'b' and resid 257 through 259 removed outlier: 3.862A pdb=" N ARG b 265 " --> pdb=" O ILE b 259 " (cutoff:3.500A) Processing sheet with id= FY, first strand: chain 'b' and resid 331 through 337 removed outlier: 7.174A pdb=" N THR b 360 " --> pdb=" O ILE b 332 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N PHE b 334 " --> pdb=" O ARG b 358 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N ARG b 358 " --> pdb=" O PHE b 334 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N VAL b 336 " --> pdb=" O ASN b 356 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ASN b 356 " --> pdb=" O VAL b 336 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ILE b 357 " --> pdb=" O GLU h 373 " (cutoff:3.500A) Processing sheet with id= FZ, first strand: chain 'b' and resid 352 through 353 removed outlier: 3.744A pdb=" N VAL b 353 " --> pdb=" O ASN h 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= FZ Processing sheet with id= GA, first strand: chain 'f' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY f 28 " --> pdb=" O VAL f 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= GA Processing sheet with id= GB, first strand: chain 'f' and resid 32 through 33 Processing sheet with id= GC, first strand: chain 'f' and resid 47 through 48 Processing sheet with id= GD, first strand: chain 'f' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA f 194 " --> pdb=" O ASP f 189 " (cutoff:3.500A) Processing sheet with id= GE, first strand: chain 'f' and resid 257 through 259 removed outlier: 3.866A pdb=" N ARG f 265 " --> pdb=" O ILE f 259 " (cutoff:3.500A) Processing sheet with id= GF, first strand: chain 'f' and resid 331 through 337 removed outlier: 7.174A pdb=" N THR f 360 " --> pdb=" O ILE f 332 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE f 334 " --> pdb=" O ARG f 358 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ARG f 358 " --> pdb=" O PHE f 334 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL f 336 " --> pdb=" O ASN f 356 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ASN f 356 " --> pdb=" O VAL f 336 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ILE f 357 " --> pdb=" O GLU l 373 " (cutoff:3.500A) Processing sheet with id= GG, first strand: chain 'f' and resid 352 through 353 removed outlier: 3.758A pdb=" N VAL f 353 " --> pdb=" O ASN l 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= GG Processing sheet with id= GH, first strand: chain 'e' and resid 28 through 29 removed outlier: 6.028A pdb=" N GLY e 28 " --> pdb=" O VAL e 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= GH Processing sheet with id= GI, first strand: chain 'e' and resid 32 through 33 Processing sheet with id= GJ, first strand: chain 'e' and resid 47 through 48 Processing sheet with id= GK, first strand: chain 'e' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA e 194 " --> pdb=" O ASP e 189 " (cutoff:3.500A) Processing sheet with id= GL, first strand: chain 'e' and resid 257 through 259 removed outlier: 3.862A pdb=" N ARG e 265 " --> pdb=" O ILE e 259 " (cutoff:3.500A) Processing sheet with id= GM, first strand: chain 'e' and resid 331 through 337 removed outlier: 7.173A pdb=" N THR e 360 " --> pdb=" O ILE e 332 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE e 334 " --> pdb=" O ARG e 358 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N ARG e 358 " --> pdb=" O PHE e 334 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N VAL e 336 " --> pdb=" O ASN e 356 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ASN e 356 " --> pdb=" O VAL e 336 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N ILE e 357 " --> pdb=" O GLU k 373 " (cutoff:3.500A) Processing sheet with id= GN, first strand: chain 'e' and resid 352 through 353 removed outlier: 3.754A pdb=" N VAL e 353 " --> pdb=" O ASN k 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= GN Processing sheet with id= GO, first strand: chain 'd' and resid 28 through 29 removed outlier: 6.025A pdb=" N GLY d 28 " --> pdb=" O VAL d 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= GO Processing sheet with id= GP, first strand: chain 'd' and resid 32 through 33 Processing sheet with id= GQ, first strand: chain 'd' and resid 47 through 48 Processing sheet with id= GR, first strand: chain 'd' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA d 194 " --> pdb=" O ASP d 189 " (cutoff:3.500A) Processing sheet with id= GS, first strand: chain 'd' and resid 257 through 259 removed outlier: 3.865A pdb=" N ARG d 265 " --> pdb=" O ILE d 259 " (cutoff:3.500A) Processing sheet with id= GT, first strand: chain 'd' and resid 331 through 337 removed outlier: 7.177A pdb=" N THR d 360 " --> pdb=" O ILE d 332 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N PHE d 334 " --> pdb=" O ARG d 358 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ARG d 358 " --> pdb=" O PHE d 334 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N VAL d 336 " --> pdb=" O ASN d 356 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ASN d 356 " --> pdb=" O VAL d 336 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N ILE d 357 " --> pdb=" O GLU j 373 " (cutoff:3.500A) Processing sheet with id= GU, first strand: chain 'd' and resid 352 through 353 removed outlier: 3.763A pdb=" N VAL d 353 " --> pdb=" O ASN j 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= GU Processing sheet with id= GV, first strand: chain 'c' and resid 28 through 29 removed outlier: 6.025A pdb=" N GLY c 28 " --> pdb=" O VAL c 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= GV Processing sheet with id= GW, first strand: chain 'c' and resid 32 through 33 Processing sheet with id= GX, first strand: chain 'c' and resid 47 through 48 Processing sheet with id= GY, first strand: chain 'c' and resid 186 through 189 removed outlier: 3.779A pdb=" N ALA c 194 " --> pdb=" O ASP c 189 " (cutoff:3.500A) Processing sheet with id= GZ, first strand: chain 'c' and resid 257 through 259 removed outlier: 3.866A pdb=" N ARG c 265 " --> pdb=" O ILE c 259 " (cutoff:3.500A) Processing sheet with id= HA, first strand: chain 'c' and resid 331 through 337 removed outlier: 7.172A pdb=" N THR c 360 " --> pdb=" O ILE c 332 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE c 334 " --> pdb=" O ARG c 358 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ARG c 358 " --> pdb=" O PHE c 334 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N VAL c 336 " --> pdb=" O ASN c 356 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N ASN c 356 " --> pdb=" O VAL c 336 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ILE c 357 " --> pdb=" O GLU i 373 " (cutoff:3.500A) Processing sheet with id= HB, first strand: chain 'c' and resid 352 through 353 removed outlier: 3.761A pdb=" N VAL c 353 " --> pdb=" O ASN i 367 " (cutoff:3.500A) No H-bonds generated for sheet with id= HB Processing sheet with id= HC, first strand: chain 'g' and resid 28 through 29 removed outlier: 6.026A pdb=" N GLY g 28 " --> pdb=" O VAL g 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= HC Processing sheet with id= HD, first strand: chain 'g' and resid 32 through 33 Processing sheet with id= HE, first strand: chain 'g' and resid 47 through 48 Processing sheet with id= HF, first strand: chain 'g' and resid 186 through 189 removed outlier: 3.782A pdb=" N ALA g 194 " --> pdb=" O ASP g 189 " (cutoff:3.500A) Processing sheet with id= HG, first strand: chain 'g' and resid 257 through 259 removed outlier: 3.872A pdb=" N ARG g 265 " --> pdb=" O ILE g 259 " (cutoff:3.500A) Processing sheet with id= HH, first strand: chain 'g' and resid 331 through 337 removed outlier: 7.176A pdb=" N THR g 360 " --> pdb=" O ILE g 332 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE g 334 " --> pdb=" O ARG g 358 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N ARG g 358 " --> pdb=" O PHE g 334 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VAL g 336 " --> pdb=" O ASN g 356 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ASN g 356 " --> pdb=" O VAL g 336 " (cutoff:3.500A) Processing sheet with id= HI, first strand: chain 'h' and resid 28 through 29 removed outlier: 6.025A pdb=" N GLY h 28 " --> pdb=" O VAL h 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= HI Processing sheet with id= HJ, first strand: chain 'h' and resid 32 through 33 Processing sheet with id= HK, first strand: chain 'h' and resid 47 through 48 Processing sheet with id= HL, first strand: chain 'h' and resid 186 through 189 removed outlier: 3.782A pdb=" N ALA h 194 " --> pdb=" O ASP h 189 " (cutoff:3.500A) Processing sheet with id= HM, first strand: chain 'h' and resid 257 through 259 removed outlier: 3.865A pdb=" N ARG h 265 " --> pdb=" O ILE h 259 " (cutoff:3.500A) Processing sheet with id= HN, first strand: chain 'h' and resid 331 through 337 removed outlier: 7.169A pdb=" N THR h 360 " --> pdb=" O ILE h 332 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE h 334 " --> pdb=" O ARG h 358 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ARG h 358 " --> pdb=" O PHE h 334 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL h 336 " --> pdb=" O ASN h 356 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ASN h 356 " --> pdb=" O VAL h 336 " (cutoff:3.500A) Processing sheet with id= HO, first strand: chain 'l' and resid 28 through 29 removed outlier: 6.021A pdb=" N GLY l 28 " --> pdb=" O VAL l 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= HO Processing sheet with id= HP, first strand: chain 'l' and resid 32 through 33 Processing sheet with id= HQ, first strand: chain 'l' and resid 47 through 48 Processing sheet with id= HR, first strand: chain 'l' and resid 186 through 189 removed outlier: 3.781A pdb=" N ALA l 194 " --> pdb=" O ASP l 189 " (cutoff:3.500A) Processing sheet with id= HS, first strand: chain 'l' and resid 257 through 259 removed outlier: 3.868A pdb=" N ARG l 265 " --> pdb=" O ILE l 259 " (cutoff:3.500A) Processing sheet with id= HT, first strand: chain 'l' and resid 331 through 337 removed outlier: 7.176A pdb=" N THR l 360 " --> pdb=" O ILE l 332 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE l 334 " --> pdb=" O ARG l 358 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ARG l 358 " --> pdb=" O PHE l 334 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL l 336 " --> pdb=" O ASN l 356 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ASN l 356 " --> pdb=" O VAL l 336 " (cutoff:3.500A) Processing sheet with id= HU, first strand: chain 'k' and resid 28 through 29 removed outlier: 6.022A pdb=" N GLY k 28 " --> pdb=" O VAL k 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= HU Processing sheet with id= HV, first strand: chain 'k' and resid 32 through 33 Processing sheet with id= HW, first strand: chain 'k' and resid 47 through 48 Processing sheet with id= HX, first strand: chain 'k' and resid 186 through 189 removed outlier: 3.783A pdb=" N ALA k 194 " --> pdb=" O ASP k 189 " (cutoff:3.500A) Processing sheet with id= HY, first strand: chain 'k' and resid 257 through 259 removed outlier: 3.868A pdb=" N ARG k 265 " --> pdb=" O ILE k 259 " (cutoff:3.500A) Processing sheet with id= HZ, first strand: chain 'k' and resid 331 through 337 removed outlier: 7.173A pdb=" N THR k 360 " --> pdb=" O ILE k 332 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE k 334 " --> pdb=" O ARG k 358 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ARG k 358 " --> pdb=" O PHE k 334 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N VAL k 336 " --> pdb=" O ASN k 356 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ASN k 356 " --> pdb=" O VAL k 336 " (cutoff:3.500A) Processing sheet with id= IA, first strand: chain 'j' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY j 28 " --> pdb=" O VAL j 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= IA Processing sheet with id= IB, first strand: chain 'j' and resid 32 through 33 Processing sheet with id= IC, first strand: chain 'j' and resid 47 through 48 Processing sheet with id= ID, first strand: chain 'j' and resid 186 through 189 removed outlier: 3.779A pdb=" N ALA j 194 " --> pdb=" O ASP j 189 " (cutoff:3.500A) Processing sheet with id= IE, first strand: chain 'j' and resid 257 through 259 removed outlier: 3.868A pdb=" N ARG j 265 " --> pdb=" O ILE j 259 " (cutoff:3.500A) Processing sheet with id= IF, first strand: chain 'j' and resid 331 through 337 removed outlier: 7.178A pdb=" N THR j 360 " --> pdb=" O ILE j 332 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE j 334 " --> pdb=" O ARG j 358 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ARG j 358 " --> pdb=" O PHE j 334 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VAL j 336 " --> pdb=" O ASN j 356 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ASN j 356 " --> pdb=" O VAL j 336 " (cutoff:3.500A) Processing sheet with id= IG, first strand: chain 'i' and resid 28 through 29 removed outlier: 6.024A pdb=" N GLY i 28 " --> pdb=" O VAL i 129 " (cutoff:3.500A) No H-bonds generated for sheet with id= IG Processing sheet with id= IH, first strand: chain 'i' and resid 32 through 33 Processing sheet with id= II, first strand: chain 'i' and resid 47 through 48 Processing sheet with id= IJ, first strand: chain 'i' and resid 186 through 189 removed outlier: 3.780A pdb=" N ALA i 194 " --> pdb=" O ASP i 189 " (cutoff:3.500A) Processing sheet with id= IK, first strand: chain 'i' and resid 257 through 259 removed outlier: 3.871A pdb=" N ARG i 265 " --> pdb=" O ILE i 259 " (cutoff:3.500A) Processing sheet with id= IL, first strand: chain 'i' and resid 331 through 337 removed outlier: 7.178A pdb=" N THR i 360 " --> pdb=" O ILE i 332 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N PHE i 334 " --> pdb=" O ARG i 358 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG i 358 " --> pdb=" O PHE i 334 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N VAL i 336 " --> pdb=" O ASN i 356 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ASN i 356 " --> pdb=" O VAL i 336 " (cutoff:3.500A) 3289 hydrogen bonds defined for protein. 8748 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: 45.94 Time building geometry restraints manager: 37.72 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.05 - 1.20: 135 1.20 - 1.36: 35146 1.36 - 1.51: 28196 1.51 - 1.66: 41967 1.66 - 1.81: 468 Bond restraints: 105912 Sorted by residual: bond pdb=" CG ASN 2 193 " pdb=" ND2 ASN 2 193 " ideal model delta sigma weight residual 1.328 1.090 0.238 2.10e-02 2.27e+03 1.29e+02 bond pdb=" CG ASN E 193 " pdb=" ND2 ASN E 193 " ideal model delta sigma weight residual 1.328 1.093 0.235 2.10e-02 2.27e+03 1.25e+02 bond pdb=" CG ASN F 193 " pdb=" ND2 ASN F 193 " ideal model delta sigma weight residual 1.328 1.106 0.222 2.10e-02 2.27e+03 1.12e+02 bond pdb=" CG ASN 0 193 " pdb=" ND2 ASN 0 193 " ideal model delta sigma weight residual 1.328 1.113 0.215 2.10e-02 2.27e+03 1.04e+02 bond pdb=" CG ASN 2 193 " pdb=" OD1 ASN 2 193 " ideal model delta sigma weight residual 1.231 1.053 0.178 1.90e-02 2.77e+03 8.82e+01 ... (remaining 105907 not shown) Histogram of bond angle deviations from ideal: 100.12 - 106.91: 2881 106.91 - 113.69: 60352 113.69 - 120.48: 31425 120.48 - 127.27: 48693 127.27 - 134.05: 1009 Bond angle restraints: 144360 Sorted by residual: angle pdb=" OD1 ASN E 193 " pdb=" CG ASN E 193 " pdb=" ND2 ASN E 193 " ideal model delta sigma weight residual 122.60 117.01 5.59 1.00e+00 1.00e+00 3.12e+01 angle pdb=" OD1 ASN 2 193 " pdb=" CG ASN 2 193 " pdb=" ND2 ASN 2 193 " ideal model delta sigma weight residual 122.60 117.06 5.54 1.00e+00 1.00e+00 3.07e+01 angle pdb=" OD1 ASN F 193 " pdb=" CG ASN F 193 " pdb=" ND2 ASN F 193 " ideal model delta sigma weight residual 122.60 117.27 5.33 1.00e+00 1.00e+00 2.84e+01 angle pdb=" OD1 ASN 0 193 " pdb=" CG ASN 0 193 " pdb=" ND2 ASN 0 193 " ideal model delta sigma weight residual 122.60 117.35 5.25 1.00e+00 1.00e+00 2.75e+01 angle pdb=" OD1 ASN 1 193 " pdb=" CG ASN 1 193 " pdb=" ND2 ASN 1 193 " ideal model delta sigma weight residual 122.60 118.24 4.36 1.00e+00 1.00e+00 1.90e+01 ... (remaining 144355 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.62: 60169 17.62 - 35.23: 2139 35.23 - 52.85: 324 52.85 - 70.47: 144 70.47 - 88.08: 44 Dihedral angle restraints: 62820 sinusoidal: 23256 harmonic: 39564 Sorted by residual: dihedral pdb=" CA ASP L 384 " pdb=" CB ASP L 384 " pdb=" CG ASP L 384 " pdb=" OD1 ASP L 384 " ideal model delta sinusoidal sigma weight residual -30.00 -89.88 59.88 1 2.00e+01 2.50e-03 1.20e+01 dihedral pdb=" CA ASP f 384 " pdb=" CB ASP f 384 " pdb=" CG ASP f 384 " pdb=" OD1 ASP f 384 " ideal model delta sinusoidal sigma weight residual -30.00 -89.82 59.82 1 2.00e+01 2.50e-03 1.19e+01 dihedral pdb=" CA ASP a 384 " pdb=" CB ASP a 384 " pdb=" CG ASP a 384 " pdb=" OD1 ASP a 384 " ideal model delta sinusoidal sigma weight residual -30.00 -89.76 59.76 1 2.00e+01 2.50e-03 1.19e+01 ... (remaining 62817 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 12453 0.032 - 0.064: 2031 0.064 - 0.096: 379 0.096 - 0.128: 1356 0.128 - 0.160: 305 Chirality restraints: 16524 Sorted by residual: chirality pdb=" CA ILE P 306 " pdb=" N ILE P 306 " pdb=" C ILE P 306 " pdb=" CB ILE P 306 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.43e-01 chirality pdb=" CA ILE 1 306 " pdb=" N ILE 1 306 " pdb=" C ILE 1 306 " pdb=" CB ILE 1 306 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.29e-01 chirality pdb=" CA ILE H 306 " pdb=" N ILE H 306 " pdb=" C ILE H 306 " pdb=" CB ILE H 306 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.22e-01 ... (remaining 16521 not shown) Planarity restraints: 18936 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B 193 " 0.036 2.00e-02 2.50e+03 7.71e-02 5.95e+01 pdb=" CG ASN B 193 " -0.133 2.00e-02 2.50e+03 pdb=" OD1 ASN B 193 " 0.050 2.00e-02 2.50e+03 pdb=" ND2 ASN B 193 " 0.047 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN 1 193 " 0.034 2.00e-02 2.50e+03 7.28e-02 5.31e+01 pdb=" CG ASN 1 193 " -0.126 2.00e-02 2.50e+03 pdb=" OD1 ASN 1 193 " 0.047 2.00e-02 2.50e+03 pdb=" ND2 ASN 1 193 " 0.045 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN E 137 " 0.033 2.00e-02 2.50e+03 6.84e-02 4.68e+01 pdb=" CD GLN E 137 " -0.118 2.00e-02 2.50e+03 pdb=" OE1 GLN E 137 " 0.044 2.00e-02 2.50e+03 pdb=" NE2 GLN E 137 " 0.041 2.00e-02 2.50e+03 ... (remaining 18933 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 1839 2.67 - 3.23: 113871 3.23 - 3.78: 151629 3.78 - 4.34: 236802 4.34 - 4.90: 370423 Nonbonded interactions: 874564 Sorted by model distance: nonbonded pdb=" OG SER L 220 " pdb=" OD1 ASN L 269 " model vdw 2.112 2.440 nonbonded pdb=" OG SER l 220 " pdb=" OD1 ASN l 269 " model vdw 2.112 2.440 nonbonded pdb=" OG SER 1 220 " pdb=" OD1 ASN 1 269 " model vdw 2.112 2.440 nonbonded pdb=" OG SER 5 220 " pdb=" OD1 ASN 5 269 " model vdw 2.113 2.440 nonbonded pdb=" OG SER 4 220 " pdb=" OD1 ASN 4 269 " model vdw 2.113 2.440 ... (remaining 874559 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '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 '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' } 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: 1.950 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 9.950 Check model and map are aligned: 1.140 Set scattering table: 0.680 Process input model: 221.080 Find NCS groups from input model: 5.590 Set up NCS constraints: 1.010 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:2.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 243.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8029 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.238 105912 Z= 0.427 Angle : 0.886 5.585 144360 Z= 0.615 Chirality : 0.044 0.160 16524 Planarity : 0.003 0.077 18936 Dihedral : 9.856 88.083 37332 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 3.86 Ramachandran Plot: Outliers : 4.67 % Allowed : 14.53 % Favored : 80.80 % Rotamer: Outliers : 0.89 % Allowed : 6.43 % Favored : 92.68 % 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: -5.43 (0.06), residues: 13716 helix: -3.69 (0.04), residues: 5364 sheet: -5.34 (0.07), residues: 1800 loop : -2.87 (0.07), residues: 6552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP I 300 HIS 0.002 0.001 HIS G 298 PHE 0.009 0.001 PHE 5 238 TYR 0.006 0.001 TYR B 73 ARG 0.002 0.000 ARG h 270 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3564 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 3469 time to evaluate : 8.249 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: A 14 ILE cc_start: 0.8369 (pt) cc_final: 0.7291 (mt) REVERT: A 66 TYR cc_start: 0.8820 (t80) cc_final: 0.8538 (t80) REVERT: A 92 GLU cc_start: 0.8292 (mt-10) cc_final: 0.8022 (tp30) REVERT: A 127 LEU cc_start: 0.9200 (tp) cc_final: 0.8970 (tp) REVERT: A 160 ASN cc_start: 0.8151 (m-40) cc_final: 0.7639 (m-40) REVERT: A 218 TRP cc_start: 0.7700 (p-90) cc_final: 0.7340 (p-90) REVERT: A 322 MET cc_start: 0.9461 (mmt) cc_final: 0.9183 (mmt) REVERT: A 328 GLN cc_start: 0.7426 (tt0) cc_final: 0.7042 (tm-30) REVERT: A 367 ASN cc_start: 0.9018 (t0) cc_final: 0.8784 (t0) REVERT: B 51 SER cc_start: 0.9101 (p) cc_final: 0.8816 (m) REVERT: B 53 LYS cc_start: 0.8818 (mttp) cc_final: 0.8580 (mttm) REVERT: B 66 TYR cc_start: 0.8688 (t80) cc_final: 0.8307 (t80) REVERT: B 92 GLU cc_start: 0.8081 (mt-10) cc_final: 0.7666 (tp30) REVERT: B 218 TRP cc_start: 0.7729 (p-90) cc_final: 0.7126 (p-90) REVERT: B 219 SER cc_start: 0.8851 (t) cc_final: 0.8139 (p) REVERT: B 222 SER cc_start: 0.8889 (m) cc_final: 0.8477 (p) REVERT: B 227 LYS cc_start: 0.8275 (mptt) cc_final: 0.6877 (mttt) REVERT: B 328 GLN cc_start: 0.7592 (tt0) cc_final: 0.7266 (tm-30) REVERT: B 367 ASN cc_start: 0.9017 (t0) cc_final: 0.8750 (t0) REVERT: F 14 ILE cc_start: 0.8308 (pt) cc_final: 0.7325 (mt) REVERT: F 51 SER cc_start: 0.8984 (p) cc_final: 0.8739 (m) REVERT: F 66 TYR cc_start: 0.8672 (t80) cc_final: 0.8213 (t80) REVERT: F 203 TYR cc_start: 0.8571 (m-80) cc_final: 0.7584 (m-80) REVERT: F 218 TRP cc_start: 0.7667 (p-90) cc_final: 0.6881 (p-90) REVERT: F 222 SER cc_start: 0.9010 (m) cc_final: 0.8681 (p) REVERT: F 227 LYS cc_start: 0.8420 (mptt) cc_final: 0.6670 (mttt) REVERT: F 328 GLN cc_start: 0.7700 (tt0) cc_final: 0.7234 (tm-30) REVERT: F 367 ASN cc_start: 0.9023 (t0) cc_final: 0.8737 (t0) REVERT: E 51 SER cc_start: 0.9109 (p) cc_final: 0.8831 (m) REVERT: E 53 LYS cc_start: 0.8756 (mttp) cc_final: 0.8478 (mttm) REVERT: E 66 TYR cc_start: 0.8703 (t80) cc_final: 0.8298 (t80) REVERT: E 218 TRP cc_start: 0.7757 (p-90) cc_final: 0.7140 (p-90) REVERT: E 219 SER cc_start: 0.8887 (t) cc_final: 0.8214 (p) REVERT: E 222 SER cc_start: 0.8908 (m) cc_final: 0.8499 (p) REVERT: E 227 LYS cc_start: 0.8298 (mptt) cc_final: 0.6855 (mttt) REVERT: E 323 ARG cc_start: 0.7892 (ttp-110) cc_final: 0.7620 (ttm110) REVERT: E 328 GLN cc_start: 0.7549 (tt0) cc_final: 0.7230 (tm-30) REVERT: E 367 ASN cc_start: 0.9022 (t0) cc_final: 0.8737 (t0) REVERT: D 14 ILE cc_start: 0.8417 (pt) cc_final: 0.7359 (mt) REVERT: D 51 SER cc_start: 0.9128 (p) cc_final: 0.8902 (m) REVERT: D 66 TYR cc_start: 0.8800 (t80) cc_final: 0.8513 (t80) REVERT: D 92 GLU cc_start: 0.8318 (mt-10) cc_final: 0.7896 (tp30) REVERT: D 127 LEU cc_start: 0.9229 (tp) cc_final: 0.8996 (tp) REVERT: D 160 ASN cc_start: 0.8120 (m-40) cc_final: 0.7550 (m-40) REVERT: D 218 TRP cc_start: 0.7710 (p-90) cc_final: 0.7362 (p-90) REVERT: D 222 SER cc_start: 0.9045 (m) cc_final: 0.8540 (p) REVERT: D 322 MET cc_start: 0.9454 (mmt) cc_final: 0.9115 (mmt) REVERT: D 328 GLN cc_start: 0.7425 (tt0) cc_final: 0.7048 (tm-30) REVERT: D 362 VAL cc_start: 0.8796 (t) cc_final: 0.8572 (m) REVERT: D 367 ASN cc_start: 0.9017 (t0) cc_final: 0.8772 (t0) REVERT: C 51 SER cc_start: 0.8961 (p) cc_final: 0.8695 (m) REVERT: C 53 LYS cc_start: 0.8688 (mttp) cc_final: 0.8464 (mtpp) REVERT: C 66 TYR cc_start: 0.8653 (t80) cc_final: 0.8153 (t80) REVERT: C 92 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7829 (tp30) REVERT: C 203 TYR cc_start: 0.8593 (m-80) cc_final: 0.7667 (m-80) REVERT: C 218 TRP cc_start: 0.7695 (p-90) cc_final: 0.6874 (p-90) REVERT: C 222 SER cc_start: 0.9021 (m) cc_final: 0.8707 (p) REVERT: C 227 LYS cc_start: 0.8418 (mptt) cc_final: 0.6799 (mttt) REVERT: C 328 GLN cc_start: 0.7709 (tt0) cc_final: 0.7234 (tm-30) REVERT: 0 51 SER cc_start: 0.9027 (p) cc_final: 0.8755 (m) REVERT: 0 66 TYR cc_start: 0.8725 (t80) cc_final: 0.8481 (t80) REVERT: 0 73 TYR cc_start: 0.8575 (m-80) cc_final: 0.8007 (m-10) REVERT: 0 92 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7576 (tp30) REVERT: 0 217 PHE cc_start: 0.8430 (p90) cc_final: 0.8056 (p90) REVERT: 0 218 TRP cc_start: 0.7859 (p-90) cc_final: 0.6844 (p-90) REVERT: 0 222 SER cc_start: 0.9013 (m) cc_final: 0.8781 (p) REVERT: 0 227 LYS cc_start: 0.8411 (mptt) cc_final: 0.6575 (mttt) REVERT: 0 292 ASP cc_start: 0.7177 (t70) cc_final: 0.6957 (t70) REVERT: 1 14 ILE cc_start: 0.8455 (pt) cc_final: 0.7906 (mt) REVERT: 1 50 THR cc_start: 0.8966 (t) cc_final: 0.8747 (t) REVERT: 1 53 LYS cc_start: 0.8694 (mttp) cc_final: 0.8433 (mttm) REVERT: 1 66 TYR cc_start: 0.8655 (t80) cc_final: 0.8317 (t80) REVERT: 1 92 GLU cc_start: 0.8108 (mt-10) cc_final: 0.7795 (tp30) REVERT: 1 180 MET cc_start: 0.8261 (ttp) cc_final: 0.8055 (ttp) REVERT: 1 217 PHE cc_start: 0.8373 (p90) cc_final: 0.8075 (p90) REVERT: 1 218 TRP cc_start: 0.7689 (p-90) cc_final: 0.6810 (p-90) REVERT: 1 222 SER cc_start: 0.8955 (m) cc_final: 0.8731 (p) REVERT: 1 227 LYS cc_start: 0.8329 (mptt) cc_final: 0.6675 (mttt) REVERT: 5 14 ILE cc_start: 0.8506 (pt) cc_final: 0.7604 (mt) REVERT: 5 50 THR cc_start: 0.8926 (t) cc_final: 0.8667 (t) REVERT: 5 66 TYR cc_start: 0.8596 (t80) cc_final: 0.8226 (t80) REVERT: 5 73 TYR cc_start: 0.8690 (m-80) cc_final: 0.8222 (m-80) REVERT: 5 112 GLN cc_start: 0.8439 (mt0) cc_final: 0.8165 (tp40) REVERT: 5 217 PHE cc_start: 0.8451 (p90) cc_final: 0.8088 (p90) REVERT: 5 288 ASP cc_start: 0.7837 (m-30) cc_final: 0.7463 (m-30) REVERT: 5 367 ASN cc_start: 0.8914 (t0) cc_final: 0.8614 (t0) REVERT: 4 14 ILE cc_start: 0.8418 (pt) cc_final: 0.7856 (mt) REVERT: 4 50 THR cc_start: 0.8955 (t) cc_final: 0.8748 (t) REVERT: 4 66 TYR cc_start: 0.8666 (t80) cc_final: 0.8336 (t80) REVERT: 4 92 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7837 (tp30) REVERT: 4 109 THR cc_start: 0.8681 (p) cc_final: 0.8330 (t) REVERT: 4 180 MET cc_start: 0.8296 (ttp) cc_final: 0.8078 (ttp) REVERT: 4 217 PHE cc_start: 0.8449 (p90) cc_final: 0.8176 (p90) REVERT: 4 218 TRP cc_start: 0.7731 (p-90) cc_final: 0.6856 (p-90) REVERT: 4 222 SER cc_start: 0.8968 (m) cc_final: 0.8752 (p) REVERT: 4 227 LYS cc_start: 0.8314 (mptt) cc_final: 0.6653 (mttt) REVERT: 3 14 ILE cc_start: 0.8443 (pt) cc_final: 0.8086 (mt) REVERT: 3 38 GLN cc_start: 0.7910 (pm20) cc_final: 0.7699 (pm20) REVERT: 3 66 TYR cc_start: 0.8684 (t80) cc_final: 0.8345 (t80) REVERT: 3 73 TYR cc_start: 0.8579 (m-80) cc_final: 0.8086 (m-10) REVERT: 3 77 GLN cc_start: 0.8116 (mt0) cc_final: 0.7529 (pp30) REVERT: 3 92 GLU cc_start: 0.8229 (mt-10) cc_final: 0.7577 (tp30) REVERT: 3 217 PHE cc_start: 0.8419 (p90) cc_final: 0.8097 (p90) REVERT: 3 218 TRP cc_start: 0.7740 (p-90) cc_final: 0.6753 (p-90) REVERT: 3 222 SER cc_start: 0.9013 (m) cc_final: 0.8787 (p) REVERT: 3 227 LYS cc_start: 0.8404 (mptt) cc_final: 0.6525 (mttt) REVERT: 3 288 ASP cc_start: 0.7830 (m-30) cc_final: 0.7390 (m-30) REVERT: 2 14 ILE cc_start: 0.8511 (pt) cc_final: 0.7948 (mt) REVERT: 2 50 THR cc_start: 0.8909 (t) cc_final: 0.8694 (t) REVERT: 2 66 TYR cc_start: 0.8622 (t80) cc_final: 0.8233 (t80) REVERT: 2 73 TYR cc_start: 0.8697 (m-80) cc_final: 0.8311 (m-80) REVERT: 2 92 GLU cc_start: 0.8427 (mt-10) cc_final: 0.7726 (tp30) REVERT: 2 109 THR cc_start: 0.8599 (p) cc_final: 0.8359 (t) REVERT: 2 112 GLN cc_start: 0.8456 (mt0) cc_final: 0.8188 (tp40) REVERT: 2 217 PHE cc_start: 0.8467 (p90) cc_final: 0.8109 (p90) REVERT: 2 288 ASP cc_start: 0.7908 (m-30) cc_final: 0.7520 (m-30) REVERT: 2 367 ASN cc_start: 0.8906 (t0) cc_final: 0.8616 (t0) REVERT: G 30 CYS cc_start: 0.9479 (t) cc_final: 0.9270 (t) REVERT: G 66 TYR cc_start: 0.8731 (t80) cc_final: 0.8298 (t80) REVERT: G 92 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7562 (tp30) REVERT: G 151 ARG cc_start: 0.7612 (mtt90) cc_final: 0.7405 (mmt180) REVERT: G 222 SER cc_start: 0.9018 (m) cc_final: 0.8557 (p) REVERT: G 285 ARG cc_start: 0.7695 (ttt90) cc_final: 0.7350 (ttp80) REVERT: G 323 ARG cc_start: 0.8059 (ttp-110) cc_final: 0.7621 (ttm110) REVERT: G 328 GLN cc_start: 0.7228 (tt0) cc_final: 0.6972 (tm-30) REVERT: G 367 ASN cc_start: 0.9039 (t0) cc_final: 0.8756 (t0) REVERT: H 66 TYR cc_start: 0.8848 (t80) cc_final: 0.8558 (t80) REVERT: H 109 THR cc_start: 0.8388 (p) cc_final: 0.8156 (t) REVERT: H 160 ASN cc_start: 0.7608 (m-40) cc_final: 0.7317 (m-40) REVERT: H 176 LYS cc_start: 0.8929 (mtpt) cc_final: 0.8412 (mtpt) REVERT: H 218 TRP cc_start: 0.8103 (p-90) cc_final: 0.7714 (p-90) REVERT: H 222 SER cc_start: 0.9075 (m) cc_final: 0.8589 (p) REVERT: H 285 ARG cc_start: 0.7715 (ttt90) cc_final: 0.7455 (ttp80) REVERT: H 322 MET cc_start: 0.9389 (mmt) cc_final: 0.9043 (tpp) REVERT: L 11 ASN cc_start: 0.8645 (t0) cc_final: 0.8422 (t0) REVERT: L 12 VAL cc_start: 0.8441 (t) cc_final: 0.8175 (t) REVERT: L 14 ILE cc_start: 0.8606 (pt) cc_final: 0.8259 (pt) REVERT: L 66 TYR cc_start: 0.8810 (t80) cc_final: 0.8451 (t80) REVERT: L 92 GLU cc_start: 0.8305 (mt-10) cc_final: 0.7815 (tp30) REVERT: L 109 THR cc_start: 0.8688 (p) cc_final: 0.8420 (t) REVERT: L 151 ARG cc_start: 0.7598 (mtt90) cc_final: 0.7390 (mmt-90) REVERT: L 160 ASN cc_start: 0.7906 (m-40) cc_final: 0.7337 (m-40) REVERT: L 176 LYS cc_start: 0.8954 (mtpt) cc_final: 0.8468 (mtpt) REVERT: L 222 SER cc_start: 0.9167 (m) cc_final: 0.8766 (p) REVERT: L 323 ARG cc_start: 0.8060 (ttp-110) cc_final: 0.7672 (ttm110) REVERT: L 328 GLN cc_start: 0.7354 (tt0) cc_final: 0.7100 (tm-30) REVERT: L 367 ASN cc_start: 0.9062 (t0) cc_final: 0.8693 (t0) REVERT: L 371 ARG cc_start: 0.8507 (mtp85) cc_final: 0.8290 (mtp85) REVERT: K 12 VAL cc_start: 0.8540 (t) cc_final: 0.8295 (t) REVERT: K 66 TYR cc_start: 0.8871 (t80) cc_final: 0.8597 (t80) REVERT: K 92 GLU cc_start: 0.8194 (mt-10) cc_final: 0.7611 (tp30) REVERT: K 109 THR cc_start: 0.8382 (p) cc_final: 0.8145 (t) REVERT: K 160 ASN cc_start: 0.7536 (m-40) cc_final: 0.7272 (m110) REVERT: K 176 LYS cc_start: 0.8947 (mtpt) cc_final: 0.8443 (mtpt) REVERT: K 218 TRP cc_start: 0.8045 (p-90) cc_final: 0.7745 (p-90) REVERT: K 222 SER cc_start: 0.9063 (m) cc_final: 0.8553 (p) REVERT: K 285 ARG cc_start: 0.7707 (ttt90) cc_final: 0.7427 (ttp80) REVERT: K 322 MET cc_start: 0.9311 (mmt) cc_final: 0.8951 (tpp) REVERT: K 367 ASN cc_start: 0.8974 (t0) cc_final: 0.8643 (t0) REVERT: J 30 CYS cc_start: 0.9483 (t) cc_final: 0.9271 (t) REVERT: J 66 TYR cc_start: 0.8713 (t80) cc_final: 0.8231 (t80) REVERT: J 92 GLU cc_start: 0.8351 (mt-10) cc_final: 0.7601 (tp30) REVERT: J 222 SER cc_start: 0.9011 (m) cc_final: 0.8558 (p) REVERT: J 285 ARG cc_start: 0.7716 (ttt90) cc_final: 0.7498 (ttp80) REVERT: J 323 ARG cc_start: 0.8091 (ttp-110) cc_final: 0.7715 (ttm110) REVERT: J 328 GLN cc_start: 0.7285 (tt0) cc_final: 0.7037 (tm-30) REVERT: J 367 ASN cc_start: 0.9014 (t0) cc_final: 0.8707 (t0) REVERT: I 11 ASN cc_start: 0.8664 (t0) cc_final: 0.8432 (t0) REVERT: I 12 VAL cc_start: 0.8457 (t) cc_final: 0.8184 (t) REVERT: I 14 ILE cc_start: 0.8614 (pt) cc_final: 0.8228 (pt) REVERT: I 66 TYR cc_start: 0.8782 (t80) cc_final: 0.8426 (t80) REVERT: I 73 TYR cc_start: 0.8532 (m-80) cc_final: 0.8200 (m-80) REVERT: I 92 GLU cc_start: 0.8280 (mt-10) cc_final: 0.7801 (tp30) REVERT: I 109 THR cc_start: 0.8695 (p) cc_final: 0.8489 (t) REVERT: I 151 ARG cc_start: 0.7574 (mtt90) cc_final: 0.7268 (mmt180) REVERT: I 160 ASN cc_start: 0.7925 (m-40) cc_final: 0.7401 (m-40) REVERT: I 176 LYS cc_start: 0.8945 (mtpt) cc_final: 0.8456 (mtpt) REVERT: I 222 SER cc_start: 0.9105 (m) cc_final: 0.8714 (p) REVERT: I 285 ARG cc_start: 0.7680 (ttt90) cc_final: 0.7464 (ttp80) REVERT: I 328 GLN cc_start: 0.7351 (tt0) cc_final: 0.7113 (tm-30) REVERT: I 367 ASN cc_start: 0.9003 (t0) cc_final: 0.8659 (t0) REVERT: M 50 THR cc_start: 0.8920 (t) cc_final: 0.8688 (t) REVERT: M 66 TYR cc_start: 0.8755 (t80) cc_final: 0.8492 (t80) REVERT: M 92 GLU cc_start: 0.8433 (mt-10) cc_final: 0.7788 (tp30) REVERT: M 112 GLN cc_start: 0.8283 (mt0) cc_final: 0.8068 (tp40) REVERT: M 176 LYS cc_start: 0.9098 (mtpt) cc_final: 0.8368 (mtpt) REVERT: M 218 TRP cc_start: 0.7629 (p-90) cc_final: 0.7343 (p-90) REVERT: M 292 ASP cc_start: 0.7222 (t70) cc_final: 0.7004 (t70) REVERT: M 362 VAL cc_start: 0.8769 (t) cc_final: 0.8560 (p) REVERT: M 367 ASN cc_start: 0.8949 (t0) cc_final: 0.8665 (t0) REVERT: N 50 THR cc_start: 0.8800 (t) cc_final: 0.8599 (t) REVERT: N 53 LYS cc_start: 0.8983 (mttp) cc_final: 0.8717 (mttm) REVERT: N 66 TYR cc_start: 0.8708 (t80) cc_final: 0.8344 (t80) REVERT: N 176 LYS cc_start: 0.9020 (mtpt) cc_final: 0.8509 (mtpt) REVERT: N 203 TYR cc_start: 0.8483 (m-80) cc_final: 0.8074 (m-80) REVERT: N 218 TRP cc_start: 0.7816 (p-90) cc_final: 0.7290 (p-90) REVERT: N 244 THR cc_start: 0.7395 (p) cc_final: 0.7177 (p) REVERT: N 285 ARG cc_start: 0.7667 (ttt90) cc_final: 0.7456 (ttp80) REVERT: N 288 ASP cc_start: 0.7620 (m-30) cc_final: 0.7225 (m-30) REVERT: N 367 ASN cc_start: 0.9058 (t0) cc_final: 0.8785 (t0) REVERT: R 51 SER cc_start: 0.9173 (p) cc_final: 0.8876 (m) REVERT: R 109 THR cc_start: 0.8575 (p) cc_final: 0.8101 (p) REVERT: R 157 ASP cc_start: 0.6762 (p0) cc_final: 0.6558 (p0) REVERT: R 367 ASN cc_start: 0.8944 (t0) cc_final: 0.8550 (t0) REVERT: Q 50 THR cc_start: 0.8804 (t) cc_final: 0.8604 (t) REVERT: Q 53 LYS cc_start: 0.8987 (mttp) cc_final: 0.8722 (mttm) REVERT: Q 66 TYR cc_start: 0.8669 (t80) cc_final: 0.8298 (t80) REVERT: Q 176 LYS cc_start: 0.9028 (mtpt) cc_final: 0.8517 (mtpt) REVERT: Q 203 TYR cc_start: 0.8497 (m-80) cc_final: 0.8097 (m-80) REVERT: Q 218 TRP cc_start: 0.7774 (p-90) cc_final: 0.7256 (p-90) REVERT: Q 285 ARG cc_start: 0.7689 (ttt90) cc_final: 0.7451 (ttp80) REVERT: Q 288 ASP cc_start: 0.7637 (m-30) cc_final: 0.7321 (m-30) REVERT: Q 362 VAL cc_start: 0.8833 (t) cc_final: 0.8560 (p) REVERT: Q 367 ASN cc_start: 0.9027 (t0) cc_final: 0.8751 (t0) REVERT: P 53 LYS cc_start: 0.9114 (mttp) cc_final: 0.8903 (mttp) REVERT: P 66 TYR cc_start: 0.8754 (t80) cc_final: 0.8473 (t80) REVERT: P 92 GLU cc_start: 0.8501 (mt-10) cc_final: 0.7803 (tp30) REVERT: P 176 LYS cc_start: 0.9060 (mtpt) cc_final: 0.8334 (mtpt) REVERT: P 218 TRP cc_start: 0.7649 (p-90) cc_final: 0.7392 (p-90) REVERT: P 222 SER cc_start: 0.9119 (m) cc_final: 0.8688 (p) REVERT: P 292 ASP cc_start: 0.7172 (t70) cc_final: 0.6963 (t70) REVERT: P 362 VAL cc_start: 0.8743 (t) cc_final: 0.8537 (p) REVERT: P 367 ASN cc_start: 0.8984 (t0) cc_final: 0.8696 (t0) REVERT: O 51 SER cc_start: 0.9182 (p) cc_final: 0.8902 (m) REVERT: O 367 ASN cc_start: 0.8989 (t0) cc_final: 0.8632 (t0) REVERT: a 51 SER cc_start: 0.9031 (p) cc_final: 0.8743 (m) REVERT: a 53 LYS cc_start: 0.8797 (mttp) cc_final: 0.8542 (mttm) REVERT: a 66 TYR cc_start: 0.8742 (t80) cc_final: 0.8445 (t80) REVERT: a 92 GLU cc_start: 0.8218 (mt-10) cc_final: 0.7927 (tp30) REVERT: a 176 LYS cc_start: 0.8999 (mtpt) cc_final: 0.8628 (mtpt) REVERT: a 285 ARG cc_start: 0.7752 (ttt90) cc_final: 0.7538 (ttp80) REVERT: a 367 ASN cc_start: 0.9135 (t0) cc_final: 0.8724 (t0) REVERT: b 30 CYS cc_start: 0.9598 (t) cc_final: 0.9380 (t) REVERT: b 53 LYS cc_start: 0.9009 (mttp) cc_final: 0.8721 (mttm) REVERT: b 66 TYR cc_start: 0.8774 (t80) cc_final: 0.8423 (t80) REVERT: b 222 SER cc_start: 0.9098 (m) cc_final: 0.8719 (p) REVERT: b 284 VAL cc_start: 0.9528 (t) cc_final: 0.9222 (t) REVERT: f 66 TYR cc_start: 0.8667 (t80) cc_final: 0.8355 (t80) REVERT: f 203 TYR cc_start: 0.8502 (m-80) cc_final: 0.7759 (m-80) REVERT: f 222 SER cc_start: 0.9167 (m) cc_final: 0.8684 (p) REVERT: f 227 LYS cc_start: 0.8215 (mptt) cc_final: 0.7930 (mmtm) REVERT: f 254 ASN cc_start: 0.8209 (m-40) cc_final: 0.7972 (m-40) REVERT: f 285 ARG cc_start: 0.7619 (ttt90) cc_final: 0.7403 (ttp80) REVERT: e 30 CYS cc_start: 0.9580 (t) cc_final: 0.9368 (t) REVERT: e 53 LYS cc_start: 0.8995 (mttp) cc_final: 0.8729 (mttm) REVERT: e 66 TYR cc_start: 0.8741 (t80) cc_final: 0.8501 (t80) REVERT: e 222 SER cc_start: 0.9094 (m) cc_final: 0.8737 (p) REVERT: e 284 VAL cc_start: 0.9540 (t) cc_final: 0.9261 (t) REVERT: e 323 ARG cc_start: 0.8052 (ttp-110) cc_final: 0.7832 (ttm110) REVERT: d 12 VAL cc_start: 0.8381 (t) cc_final: 0.8142 (t) REVERT: d 51 SER cc_start: 0.9029 (p) cc_final: 0.8798 (m) REVERT: d 66 TYR cc_start: 0.8750 (t80) cc_final: 0.8437 (t80) REVERT: d 92 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7966 (tp30) REVERT: d 176 LYS cc_start: 0.8996 (mtpt) cc_final: 0.8786 (mtpt) REVERT: d 285 ARG cc_start: 0.7771 (ttt90) cc_final: 0.7570 (ttp80) REVERT: d 367 ASN cc_start: 0.9122 (t0) cc_final: 0.8713 (t0) REVERT: c 66 TYR cc_start: 0.8672 (t80) cc_final: 0.8361 (t80) REVERT: c 203 TYR cc_start: 0.8500 (m-80) cc_final: 0.7697 (m-80) REVERT: c 222 SER cc_start: 0.9187 (m) cc_final: 0.8792 (p) REVERT: c 227 LYS cc_start: 0.8176 (mptt) cc_final: 0.7814 (mmtm) REVERT: c 254 ASN cc_start: 0.8186 (m-40) cc_final: 0.7941 (m-40) REVERT: c 285 ARG cc_start: 0.7617 (ttt90) cc_final: 0.7413 (ttp80) REVERT: c 334 PHE cc_start: 0.8453 (p90) cc_final: 0.8253 (p90) REVERT: c 362 VAL cc_start: 0.8801 (t) cc_final: 0.8597 (m) REVERT: g 30 CYS cc_start: 0.9527 (t) cc_final: 0.9316 (t) REVERT: g 50 THR cc_start: 0.8996 (t) cc_final: 0.8708 (t) REVERT: g 73 TYR cc_start: 0.8531 (m-80) cc_final: 0.8130 (m-80) REVERT: g 367 ASN cc_start: 0.8943 (t0) cc_final: 0.8738 (t0) REVERT: h 53 LYS cc_start: 0.8849 (mttp) cc_final: 0.8596 (mttm) REVERT: h 66 TYR cc_start: 0.8738 (t80) cc_final: 0.8338 (t80) REVERT: h 109 THR cc_start: 0.8627 (p) cc_final: 0.8096 (p) REVERT: h 160 ASN cc_start: 0.7953 (m-40) cc_final: 0.7641 (m-40) REVERT: h 176 LYS cc_start: 0.8761 (mtpt) cc_final: 0.8282 (mtpt) REVERT: h 222 SER cc_start: 0.9040 (m) cc_final: 0.8665 (p) REVERT: h 285 ARG cc_start: 0.7779 (ttt90) cc_final: 0.7474 (ttp80) REVERT: h 323 ARG cc_start: 0.8173 (ttp-110) cc_final: 0.7950 (ttm110) REVERT: h 367 ASN cc_start: 0.9108 (t0) cc_final: 0.8677 (t0) REVERT: l 14 ILE cc_start: 0.8186 (pt) cc_final: 0.7840 (pt) REVERT: l 66 TYR cc_start: 0.8835 (t80) cc_final: 0.8403 (t80) REVERT: l 92 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7881 (tm-30) REVERT: l 109 THR cc_start: 0.8603 (p) cc_final: 0.8289 (t) REVERT: l 222 SER cc_start: 0.9033 (m) cc_final: 0.8675 (p) REVERT: l 285 ARG cc_start: 0.7829 (ttt90) cc_final: 0.7536 (ttp80) REVERT: l 367 ASN cc_start: 0.9158 (t0) cc_final: 0.8765 (t0) REVERT: k 53 LYS cc_start: 0.8860 (mttp) cc_final: 0.8616 (mttm) REVERT: k 66 TYR cc_start: 0.8707 (t80) cc_final: 0.8307 (t80) REVERT: k 109 THR cc_start: 0.8596 (p) cc_final: 0.8103 (p) REVERT: k 160 ASN cc_start: 0.8098 (m-40) cc_final: 0.7814 (m-40) REVERT: k 176 LYS cc_start: 0.8746 (mtpt) cc_final: 0.8255 (mtpt) REVERT: k 222 SER cc_start: 0.9017 (m) cc_final: 0.8630 (p) REVERT: k 285 ARG cc_start: 0.7756 (ttt90) cc_final: 0.7455 (ttp80) REVERT: k 323 ARG cc_start: 0.8201 (ttp-110) cc_final: 0.8001 (ttm110) REVERT: k 367 ASN cc_start: 0.9129 (t0) cc_final: 0.8702 (t0) REVERT: j 30 CYS cc_start: 0.9513 (t) cc_final: 0.9290 (t) REVERT: j 50 THR cc_start: 0.9060 (t) cc_final: 0.8702 (t) REVERT: j 66 TYR cc_start: 0.8714 (t80) cc_final: 0.8337 (t80) REVERT: j 73 TYR cc_start: 0.8575 (m-80) cc_final: 0.8080 (m-80) REVERT: j 151 ARG cc_start: 0.7601 (mtt90) cc_final: 0.7400 (mmt-90) REVERT: j 285 ARG cc_start: 0.7662 (ttt90) cc_final: 0.7402 (ttp80) REVERT: j 367 ASN cc_start: 0.8968 (t0) cc_final: 0.8768 (t0) REVERT: i 14 ILE cc_start: 0.8166 (pt) cc_final: 0.7827 (pt) REVERT: i 53 LYS cc_start: 0.8892 (mttp) cc_final: 0.8662 (mttm) REVERT: i 66 TYR cc_start: 0.8843 (t80) cc_final: 0.8399 (t80) REVERT: i 109 THR cc_start: 0.8644 (p) cc_final: 0.8288 (t) REVERT: i 222 SER cc_start: 0.9023 (m) cc_final: 0.8652 (p) REVERT: i 285 ARG cc_start: 0.7769 (ttt90) cc_final: 0.7486 (ttp80) REVERT: i 367 ASN cc_start: 0.9152 (t0) cc_final: 0.8761 (t0) outliers start: 95 outliers final: 45 residues processed: 3564 average time/residue: 0.9957 time to fit residues: 5982.9054 Evaluate side-chains 2377 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 2332 time to evaluate : 8.293 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain J residue 7 VAL Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain i residue 289 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1155 optimal weight: 9.9990 chunk 1036 optimal weight: 0.9990 chunk 575 optimal weight: 8.9990 chunk 354 optimal weight: 3.9990 chunk 699 optimal weight: 9.9990 chunk 553 optimal weight: 9.9990 chunk 1072 optimal weight: 9.9990 chunk 414 optimal weight: 5.9990 chunk 651 optimal weight: 10.0000 chunk 798 optimal weight: 20.0000 chunk 1242 optimal weight: 0.9980 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 186 GLN ** A 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 112 GLN ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 327 ASN E 186 GLN ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 186 GLN ** D 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 112 GLN ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 186 GLN C 327 ASN ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 186 GLN 0 193 ASN ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 328 GLN ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 186 GLN ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 137 GLN 3 186 GLN ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 186 GLN 2 327 ASN ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 186 GLN H 137 GLN H 186 GLN ** H 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 137 GLN L 186 GLN ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 186 GLN ** K 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 186 GLN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 186 GLN ** I 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 137 GLN M 186 GLN M 327 ASN N 137 GLN N 186 GLN ** N 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 186 GLN R 327 ASN ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 186 GLN ** Q 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 186 GLN P 327 ASN O 186 GLN O 327 ASN a 186 GLN ** a 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 74 ASN ** f 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 186 GLN f 327 ASN ** f 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 74 ASN ** c 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 186 GLN c 327 ASN ** c 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN h 186 GLN l 186 GLN k 186 GLN j 186 GLN i 186 GLN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8131 moved from start: 0.3011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 105912 Z= 0.253 Angle : 0.633 8.009 144360 Z= 0.331 Chirality : 0.044 0.204 16524 Planarity : 0.004 0.041 18936 Dihedral : 5.362 47.120 14877 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 11.63 Ramachandran Plot: Outliers : 0.79 % Allowed : 11.27 % Favored : 87.94 % Rotamer: Outliers : 4.28 % Allowed : 11.89 % Favored : 83.83 % 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: -3.42 (0.07), residues: 13716 helix: -1.86 (0.06), residues: 5184 sheet: -4.82 (0.08), residues: 1836 loop : -1.69 (0.08), residues: 6696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP i 300 HIS 0.005 0.001 HIS i 298 PHE 0.019 0.002 PHE f 334 TYR 0.014 0.002 TYR a 73 ARG 0.006 0.001 ARG B 371 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3088 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 456 poor density : 2632 time to evaluate : 8.323 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: A 14 ILE cc_start: 0.7997 (pt) cc_final: 0.7284 (mt) REVERT: A 143 MET cc_start: 0.7983 (mtp) cc_final: 0.7712 (ttt) REVERT: A 222 SER cc_start: 0.9101 (m) cc_final: 0.8832 (t) REVERT: A 242 ASP cc_start: 0.4917 (t0) cc_final: 0.4689 (t0) REVERT: A 244 THR cc_start: 0.6970 (p) cc_final: 0.6295 (p) REVERT: A 292 ASP cc_start: 0.7431 (t70) cc_final: 0.7117 (t0) REVERT: A 367 ASN cc_start: 0.9113 (t0) cc_final: 0.8897 (t0) REVERT: B 14 ILE cc_start: 0.7986 (pt) cc_final: 0.7168 (mt) REVERT: B 66 TYR cc_start: 0.8705 (t80) cc_final: 0.8089 (t80) REVERT: B 112 GLN cc_start: 0.8725 (mt0) cc_final: 0.8505 (tp40) REVERT: B 115 LEU cc_start: 0.8855 (mt) cc_final: 0.8597 (mt) REVERT: B 181 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8656 (m) REVERT: B 303 ASP cc_start: 0.8027 (OUTLIER) cc_final: 0.7818 (p0) REVERT: B 323 ARG cc_start: 0.7849 (ttm110) cc_final: 0.7192 (ttp80) REVERT: B 367 ASN cc_start: 0.9119 (t0) cc_final: 0.8797 (t0) REVERT: F 181 VAL cc_start: 0.8787 (OUTLIER) cc_final: 0.8549 (m) REVERT: F 292 ASP cc_start: 0.7477 (t70) cc_final: 0.7112 (t0) REVERT: F 328 GLN cc_start: 0.7710 (tt0) cc_final: 0.7425 (tm-30) REVERT: F 379 LEU cc_start: 0.8973 (mt) cc_final: 0.8712 (mt) REVERT: E 66 TYR cc_start: 0.8693 (t80) cc_final: 0.8070 (t80) REVERT: E 94 GLN cc_start: 0.7997 (tm-30) cc_final: 0.7441 (tm-30) REVERT: E 115 LEU cc_start: 0.8849 (mt) cc_final: 0.8574 (mt) REVERT: E 181 VAL cc_start: 0.8850 (OUTLIER) cc_final: 0.8637 (m) REVERT: E 244 THR cc_start: 0.6615 (p) cc_final: 0.6124 (p) REVERT: E 303 ASP cc_start: 0.8109 (OUTLIER) cc_final: 0.7893 (p0) REVERT: E 367 ASN cc_start: 0.9074 (t0) cc_final: 0.8771 (t0) REVERT: D 14 ILE cc_start: 0.8018 (pt) cc_final: 0.7338 (mt) REVERT: D 143 MET cc_start: 0.7979 (mtp) cc_final: 0.7710 (ttt) REVERT: D 160 ASN cc_start: 0.7777 (m-40) cc_final: 0.7504 (m-40) REVERT: D 222 SER cc_start: 0.9125 (m) cc_final: 0.8914 (t) REVERT: D 244 THR cc_start: 0.7025 (p) cc_final: 0.6312 (p) REVERT: D 292 ASP cc_start: 0.7360 (t70) cc_final: 0.7039 (t0) REVERT: C 181 VAL cc_start: 0.8784 (OUTLIER) cc_final: 0.8545 (m) REVERT: C 292 ASP cc_start: 0.7452 (t70) cc_final: 0.7102 (t0) REVERT: C 328 GLN cc_start: 0.7674 (tt0) cc_final: 0.7458 (tm-30) REVERT: 0 66 TYR cc_start: 0.8733 (t80) cc_final: 0.8472 (t80) REVERT: 0 94 GLN cc_start: 0.7782 (tm-30) cc_final: 0.7447 (tm-30) REVERT: 0 124 GLN cc_start: 0.8594 (tt0) cc_final: 0.8327 (tt0) REVERT: 0 218 TRP cc_start: 0.7999 (p-90) cc_final: 0.7095 (p-90) REVERT: 1 14 ILE cc_start: 0.8365 (pt) cc_final: 0.8028 (mt) REVERT: 1 66 TYR cc_start: 0.8734 (t80) cc_final: 0.8399 (t80) REVERT: 1 151 ARG cc_start: 0.8144 (mtt90) cc_final: 0.7573 (mmt-90) REVERT: 1 180 MET cc_start: 0.8320 (ttp) cc_final: 0.7977 (ttp) REVERT: 1 218 TRP cc_start: 0.8031 (p-90) cc_final: 0.7192 (p-90) REVERT: 5 38 GLN cc_start: 0.7941 (pm20) cc_final: 0.7731 (pm20) REVERT: 5 66 TYR cc_start: 0.8684 (t80) cc_final: 0.8387 (t80) REVERT: 5 94 GLN cc_start: 0.8019 (tm-30) cc_final: 0.7658 (tm-30) REVERT: 5 181 VAL cc_start: 0.8810 (OUTLIER) cc_final: 0.8535 (m) REVERT: 5 323 ARG cc_start: 0.8001 (ttm110) cc_final: 0.7795 (ttm110) REVERT: 5 328 GLN cc_start: 0.7316 (mt0) cc_final: 0.6946 (mt0) REVERT: 4 14 ILE cc_start: 0.8421 (pt) cc_final: 0.8065 (mt) REVERT: 4 66 TYR cc_start: 0.8718 (t80) cc_final: 0.8430 (t80) REVERT: 4 151 ARG cc_start: 0.8175 (mtt90) cc_final: 0.7544 (mmt-90) REVERT: 4 180 MET cc_start: 0.8357 (ttp) cc_final: 0.8017 (ttp) REVERT: 4 218 TRP cc_start: 0.8074 (p-90) cc_final: 0.7224 (p-90) REVERT: 3 14 ILE cc_start: 0.8334 (pt) cc_final: 0.8037 (mt) REVERT: 3 38 GLN cc_start: 0.7806 (pm20) cc_final: 0.7568 (pm20) REVERT: 3 66 TYR cc_start: 0.8774 (t80) cc_final: 0.8525 (t80) REVERT: 3 94 GLN cc_start: 0.7772 (tm-30) cc_final: 0.7478 (tm-30) REVERT: 3 124 GLN cc_start: 0.8564 (tt0) cc_final: 0.8333 (tt0) REVERT: 3 181 VAL cc_start: 0.8761 (OUTLIER) cc_final: 0.8552 (m) REVERT: 3 218 TRP cc_start: 0.7970 (p-90) cc_final: 0.7083 (p-90) REVERT: 3 244 THR cc_start: 0.7553 (p) cc_final: 0.5978 (p) REVERT: 2 14 ILE cc_start: 0.8250 (pt) cc_final: 0.7863 (mt) REVERT: 2 38 GLN cc_start: 0.7944 (pm20) cc_final: 0.7735 (pm20) REVERT: 2 66 TYR cc_start: 0.8707 (t80) cc_final: 0.8397 (t80) REVERT: 2 92 GLU cc_start: 0.8374 (mt-10) cc_final: 0.8096 (tp30) REVERT: 2 94 GLN cc_start: 0.7945 (tm-30) cc_final: 0.7588 (tm-30) REVERT: 2 112 GLN cc_start: 0.8898 (mt0) cc_final: 0.8626 (mm110) REVERT: 2 181 VAL cc_start: 0.8800 (OUTLIER) cc_final: 0.8557 (m) REVERT: 2 218 TRP cc_start: 0.8271 (p-90) cc_final: 0.8016 (p90) REVERT: G 38 GLN cc_start: 0.8082 (pm20) cc_final: 0.7745 (pm20) REVERT: G 66 TYR cc_start: 0.8695 (t80) cc_final: 0.8424 (t80) REVERT: G 73 TYR cc_start: 0.8819 (m-10) cc_final: 0.8408 (m-10) REVERT: G 92 GLU cc_start: 0.8297 (mt-10) cc_final: 0.7869 (tp30) REVERT: G 181 VAL cc_start: 0.8742 (OUTLIER) cc_final: 0.8507 (m) REVERT: G 303 ASP cc_start: 0.8164 (OUTLIER) cc_final: 0.7750 (p0) REVERT: G 323 ARG cc_start: 0.7933 (ttp-110) cc_final: 0.7553 (ttm110) REVERT: G 367 ASN cc_start: 0.9048 (t0) cc_final: 0.8645 (t0) REVERT: H 66 TYR cc_start: 0.8931 (t80) cc_final: 0.8539 (t80) REVERT: H 92 GLU cc_start: 0.7906 (tp30) cc_final: 0.7498 (tp30) REVERT: H 143 MET cc_start: 0.7846 (mtp) cc_final: 0.7268 (ttt) REVERT: H 181 VAL cc_start: 0.8700 (OUTLIER) cc_final: 0.8430 (m) REVERT: H 218 TRP cc_start: 0.8337 (p-90) cc_final: 0.7844 (p-90) REVERT: H 303 ASP cc_start: 0.8155 (OUTLIER) cc_final: 0.7930 (p0) REVERT: H 373 GLU cc_start: 0.6654 (pt0) cc_final: 0.6439 (pt0) REVERT: L 92 GLU cc_start: 0.8403 (mt-10) cc_final: 0.7977 (tp30) REVERT: L 94 GLN cc_start: 0.7862 (tm-30) cc_final: 0.7594 (tm-30) REVERT: L 127 LEU cc_start: 0.9388 (tp) cc_final: 0.9130 (tp) REVERT: L 235 PRO cc_start: 0.8675 (Cg_endo) cc_final: 0.8415 (Cg_exo) REVERT: L 303 ASP cc_start: 0.8194 (OUTLIER) cc_final: 0.7941 (p0) REVERT: L 323 ARG cc_start: 0.7930 (ttp-110) cc_final: 0.7517 (ttm110) REVERT: L 367 ASN cc_start: 0.9101 (t0) cc_final: 0.8725 (t0) REVERT: L 373 GLU cc_start: 0.6927 (pt0) cc_final: 0.6711 (pt0) REVERT: K 66 TYR cc_start: 0.8951 (t80) cc_final: 0.8574 (t80) REVERT: K 94 GLN cc_start: 0.7870 (tm-30) cc_final: 0.7525 (tm-30) REVERT: K 181 VAL cc_start: 0.8743 (OUTLIER) cc_final: 0.8482 (m) REVERT: K 218 TRP cc_start: 0.8273 (p-90) cc_final: 0.7838 (p-90) REVERT: K 303 ASP cc_start: 0.8177 (OUTLIER) cc_final: 0.7935 (p0) REVERT: K 373 GLU cc_start: 0.6781 (pt0) cc_final: 0.6553 (pt0) REVERT: J 38 GLN cc_start: 0.8099 (pm20) cc_final: 0.7773 (pm20) REVERT: J 66 TYR cc_start: 0.8689 (t80) cc_final: 0.8421 (t80) REVERT: J 92 GLU cc_start: 0.8321 (mt-10) cc_final: 0.7916 (tp30) REVERT: J 181 VAL cc_start: 0.8752 (OUTLIER) cc_final: 0.8507 (m) REVERT: J 303 ASP cc_start: 0.8179 (OUTLIER) cc_final: 0.7783 (p0) REVERT: J 323 ARG cc_start: 0.7966 (ttp-110) cc_final: 0.7563 (ttm110) REVERT: J 367 ASN cc_start: 0.9059 (t0) cc_final: 0.8660 (t0) REVERT: I 92 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7959 (tp30) REVERT: I 94 GLN cc_start: 0.7944 (tm-30) cc_final: 0.7612 (tm-30) REVERT: I 127 LEU cc_start: 0.9493 (tp) cc_final: 0.9248 (tp) REVERT: I 217 PHE cc_start: 0.8201 (p90) cc_final: 0.7988 (p90) REVERT: I 222 SER cc_start: 0.9270 (m) cc_final: 0.9048 (t) REVERT: I 367 ASN cc_start: 0.9078 (t0) cc_final: 0.8710 (t0) REVERT: M 66 TYR cc_start: 0.8701 (t80) cc_final: 0.8349 (t80) REVERT: M 94 GLN cc_start: 0.7916 (tm-30) cc_final: 0.7542 (tm-30) REVERT: M 218 TRP cc_start: 0.7977 (p-90) cc_final: 0.7284 (p-90) REVERT: M 285 ARG cc_start: 0.8467 (ttm-80) cc_final: 0.8184 (mmm-85) REVERT: M 367 ASN cc_start: 0.9107 (t0) cc_final: 0.8774 (t0) REVERT: N 38 GLN cc_start: 0.7959 (pm20) cc_final: 0.7653 (pm20) REVERT: N 218 TRP cc_start: 0.8012 (p-90) cc_final: 0.7512 (p-90) REVERT: N 303 ASP cc_start: 0.8296 (OUTLIER) cc_final: 0.8069 (p0) REVERT: N 367 ASN cc_start: 0.9256 (t0) cc_final: 0.8922 (t0) REVERT: R 51 SER cc_start: 0.9053 (p) cc_final: 0.8841 (t) REVERT: R 66 TYR cc_start: 0.8668 (t80) cc_final: 0.8351 (t80) REVERT: R 92 GLU cc_start: 0.8112 (tp30) cc_final: 0.7882 (tp30) REVERT: R 94 GLN cc_start: 0.7797 (tm-30) cc_final: 0.7472 (tm-30) REVERT: R 127 LEU cc_start: 0.9342 (tt) cc_final: 0.8998 (tp) REVERT: R 181 VAL cc_start: 0.8635 (OUTLIER) cc_final: 0.8387 (m) REVERT: R 367 ASN cc_start: 0.9125 (t0) cc_final: 0.8643 (t0) REVERT: Q 38 GLN cc_start: 0.7971 (pm20) cc_final: 0.7685 (pm20) REVERT: Q 94 GLN cc_start: 0.7821 (tm-30) cc_final: 0.7506 (tm-30) REVERT: Q 218 TRP cc_start: 0.7929 (p-90) cc_final: 0.7395 (p-90) REVERT: Q 303 ASP cc_start: 0.8268 (OUTLIER) cc_final: 0.8025 (p0) REVERT: Q 315 THR cc_start: 0.8899 (OUTLIER) cc_final: 0.8677 (t) REVERT: Q 367 ASN cc_start: 0.9231 (t0) cc_final: 0.8932 (t0) REVERT: P 66 TYR cc_start: 0.8696 (t80) cc_final: 0.8374 (t80) REVERT: P 73 TYR cc_start: 0.8741 (m-10) cc_final: 0.8407 (m-10) REVERT: P 92 GLU cc_start: 0.8482 (mt-10) cc_final: 0.8177 (tp30) REVERT: P 94 GLN cc_start: 0.7873 (tm-30) cc_final: 0.7501 (tm-30) REVERT: P 151 ARG cc_start: 0.8184 (mtt90) cc_final: 0.7408 (mmt-90) REVERT: P 218 TRP cc_start: 0.7964 (p-90) cc_final: 0.7218 (p-90) REVERT: P 285 ARG cc_start: 0.8447 (ttm-80) cc_final: 0.8171 (mmm-85) REVERT: P 323 ARG cc_start: 0.7876 (ttm110) cc_final: 0.7653 (ttm110) REVERT: O 51 SER cc_start: 0.9060 (p) cc_final: 0.8848 (t) REVERT: O 66 TYR cc_start: 0.8655 (t80) cc_final: 0.8315 (t80) REVERT: O 127 LEU cc_start: 0.9326 (tt) cc_final: 0.8956 (tp) REVERT: O 181 VAL cc_start: 0.8656 (OUTLIER) cc_final: 0.8409 (m) REVERT: O 367 ASN cc_start: 0.9137 (t0) cc_final: 0.8600 (t0) REVERT: a 66 TYR cc_start: 0.8748 (t80) cc_final: 0.8449 (t80) REVERT: a 74 ASN cc_start: 0.8703 (t0) cc_final: 0.8502 (t0) REVERT: a 92 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7797 (tp30) REVERT: a 151 ARG cc_start: 0.8286 (mtt90) cc_final: 0.7627 (mmt-90) REVERT: a 217 PHE cc_start: 0.8453 (p90) cc_final: 0.8030 (p90) REVERT: a 244 THR cc_start: 0.7048 (p) cc_final: 0.6451 (p) REVERT: a 367 ASN cc_start: 0.9203 (t0) cc_final: 0.8728 (t0) REVERT: b 66 TYR cc_start: 0.8619 (t80) cc_final: 0.8370 (t80) REVERT: b 181 VAL cc_start: 0.8641 (OUTLIER) cc_final: 0.8412 (m) REVERT: b 254 ASN cc_start: 0.8190 (m-40) cc_final: 0.7920 (m-40) REVERT: b 303 ASP cc_start: 0.8104 (OUTLIER) cc_final: 0.7863 (p0) REVERT: f 66 TYR cc_start: 0.8698 (t80) cc_final: 0.8465 (t80) REVERT: f 180 MET cc_start: 0.7969 (OUTLIER) cc_final: 0.7711 (ttm) REVERT: f 217 PHE cc_start: 0.8320 (p90) cc_final: 0.7784 (p90) REVERT: f 222 SER cc_start: 0.9302 (m) cc_final: 0.8992 (t) REVERT: f 292 ASP cc_start: 0.7419 (t70) cc_final: 0.7131 (t0) REVERT: f 335 GLU cc_start: 0.7550 (tt0) cc_final: 0.6948 (tt0) REVERT: e 66 TYR cc_start: 0.8711 (t80) cc_final: 0.8479 (t80) REVERT: e 181 VAL cc_start: 0.8680 (OUTLIER) cc_final: 0.8435 (m) REVERT: e 303 ASP cc_start: 0.8130 (OUTLIER) cc_final: 0.7868 (p0) REVERT: d 66 TYR cc_start: 0.8724 (t80) cc_final: 0.8436 (t80) REVERT: d 92 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7750 (tp30) REVERT: d 181 VAL cc_start: 0.8542 (OUTLIER) cc_final: 0.8338 (m) REVERT: d 217 PHE cc_start: 0.8446 (p90) cc_final: 0.7951 (p90) REVERT: d 303 ASP cc_start: 0.8176 (OUTLIER) cc_final: 0.7972 (p0) REVERT: d 367 ASN cc_start: 0.9191 (t0) cc_final: 0.8724 (t0) REVERT: c 66 TYR cc_start: 0.8647 (t80) cc_final: 0.8429 (t80) REVERT: c 151 ARG cc_start: 0.8194 (mtt90) cc_final: 0.7716 (mmt-90) REVERT: c 180 MET cc_start: 0.8073 (OUTLIER) cc_final: 0.7805 (ttm) REVERT: c 217 PHE cc_start: 0.8330 (p90) cc_final: 0.7802 (p90) REVERT: c 222 SER cc_start: 0.9299 (m) cc_final: 0.9015 (t) REVERT: c 292 ASP cc_start: 0.7367 (t70) cc_final: 0.7059 (t0) REVERT: c 335 GLU cc_start: 0.7491 (tt0) cc_final: 0.7002 (tt0) REVERT: g 73 TYR cc_start: 0.8619 (m-80) cc_final: 0.8083 (m-80) REVERT: g 282 THR cc_start: 0.8886 (m) cc_final: 0.8650 (t) REVERT: h 14 ILE cc_start: 0.8105 (pt) cc_final: 0.7691 (mt) REVERT: h 66 TYR cc_start: 0.8711 (t80) cc_final: 0.8506 (t80) REVERT: h 118 LYS cc_start: 0.8937 (tptt) cc_final: 0.8357 (tptp) REVERT: h 143 MET cc_start: 0.7983 (mtp) cc_final: 0.7743 (ttt) REVERT: h 181 VAL cc_start: 0.8758 (OUTLIER) cc_final: 0.8519 (m) REVERT: h 217 PHE cc_start: 0.8368 (p90) cc_final: 0.8127 (p90) REVERT: h 303 ASP cc_start: 0.7170 (OUTLIER) cc_final: 0.6841 (p0) REVERT: h 367 ASN cc_start: 0.9100 (t0) cc_final: 0.8513 (t0) REVERT: l 38 GLN cc_start: 0.7876 (pm20) cc_final: 0.7629 (pm20) REVERT: l 66 TYR cc_start: 0.8750 (t80) cc_final: 0.8455 (t80) REVERT: l 73 TYR cc_start: 0.8681 (m-80) cc_final: 0.7660 (m-80) REVERT: l 94 GLN cc_start: 0.7904 (tm-30) cc_final: 0.7546 (tm-30) REVERT: l 112 GLN cc_start: 0.8829 (mt0) cc_final: 0.8547 (mm110) REVERT: l 303 ASP cc_start: 0.7396 (OUTLIER) cc_final: 0.7025 (p0) REVERT: l 367 ASN cc_start: 0.9234 (t0) cc_final: 0.8668 (t0) REVERT: k 66 TYR cc_start: 0.8704 (t80) cc_final: 0.8496 (t80) REVERT: k 109 THR cc_start: 0.8334 (p) cc_final: 0.8116 (t) REVERT: k 118 LYS cc_start: 0.8940 (tptt) cc_final: 0.8372 (tptp) REVERT: k 143 MET cc_start: 0.8006 (mtp) cc_final: 0.7773 (ttt) REVERT: k 181 VAL cc_start: 0.8773 (OUTLIER) cc_final: 0.8543 (m) REVERT: k 217 PHE cc_start: 0.8346 (p90) cc_final: 0.8117 (p90) REVERT: k 303 ASP cc_start: 0.7109 (OUTLIER) cc_final: 0.6760 (p0) REVERT: k 367 ASN cc_start: 0.9115 (t0) cc_final: 0.8529 (t0) REVERT: j 73 TYR cc_start: 0.8645 (m-80) cc_final: 0.8131 (m-80) REVERT: j 109 THR cc_start: 0.8649 (p) cc_final: 0.8363 (t) REVERT: j 127 LEU cc_start: 0.9480 (tp) cc_final: 0.9276 (tt) REVERT: j 143 MET cc_start: 0.8139 (mtp) cc_final: 0.7929 (ttt) REVERT: j 180 MET cc_start: 0.8011 (OUTLIER) cc_final: 0.7805 (ttm) REVERT: i 38 GLN cc_start: 0.7843 (pm20) cc_final: 0.7611 (pm20) REVERT: i 66 TYR cc_start: 0.8742 (t80) cc_final: 0.8459 (t80) REVERT: i 73 TYR cc_start: 0.8748 (m-80) cc_final: 0.7842 (m-80) REVERT: i 94 GLN cc_start: 0.7898 (tm-30) cc_final: 0.7485 (tm-30) REVERT: i 112 GLN cc_start: 0.8698 (mt0) cc_final: 0.8494 (mm110) REVERT: i 303 ASP cc_start: 0.7386 (OUTLIER) cc_final: 0.7016 (p0) REVERT: i 367 ASN cc_start: 0.9234 (t0) cc_final: 0.8663 (t0) outliers start: 456 outliers final: 279 residues processed: 2843 average time/residue: 0.9809 time to fit residues: 4863.0495 Evaluate side-chains 2352 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 2035 time to evaluate : 8.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 193 ASN Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 303 ASP Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 303 ASP Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 193 ASN Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 315 THR Chi-restraints excluded: chain D residue 380 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 128 LEU Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 257 THR Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 315 THR Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 257 THR Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 257 THR Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 257 THR Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 50 THR Chi-restraints excluded: chain 3 residue 51 SER Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 257 THR Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 315 THR Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 128 LEU Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 303 ASP Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 50 THR Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 236 VAL Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 303 ASP Chi-restraints excluded: chain H residue 315 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 50 THR Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain L residue 303 ASP Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 303 ASP Chi-restraints excluded: chain K residue 315 THR Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 303 ASP Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 303 ASP Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 362 VAL Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 303 ASP Chi-restraints excluded: chain Q residue 315 THR Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 116 ASP Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 303 ASP Chi-restraints excluded: chain b residue 315 THR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 180 MET Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain f residue 315 THR Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 50 THR Chi-restraints excluded: chain e residue 116 ASP Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 303 ASP Chi-restraints excluded: chain e residue 315 THR Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 257 THR Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 303 ASP Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 180 MET Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain c residue 315 THR Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 380 THR Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 257 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain h residue 303 ASP Chi-restraints excluded: chain h residue 380 THR Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain k residue 116 ASP Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 257 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 303 ASP Chi-restraints excluded: chain k residue 380 THR Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 180 MET Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain j residue 380 THR Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 116 ASP Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 257 THR Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 318 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 690 optimal weight: 5.9990 chunk 385 optimal weight: 20.0000 chunk 1033 optimal weight: 6.9990 chunk 845 optimal weight: 20.0000 chunk 342 optimal weight: 20.0000 chunk 1244 optimal weight: 8.9990 chunk 1344 optimal weight: 10.0000 chunk 1108 optimal weight: 20.0000 chunk 1234 optimal weight: 10.0000 chunk 424 optimal weight: 20.0000 chunk 998 optimal weight: 9.9990 overall best weight: 8.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 327 ASN ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 327 ASN ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 327 ASN ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 327 ASN ** 0 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 327 ASN ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 112 GLN ** 5 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 327 ASN ** 3 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 112 GLN ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 377 GLN ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 112 GLN ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 377 GLN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 350 GLN M 112 GLN ** M 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 343 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 44 ASN ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 44 ASN ** R 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 44 ASN ** Q 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 44 ASN ** O 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 160 ASN f 254 ASN ** e 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 160 ASN ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 254 ASN ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 112 GLN g 133 HIS ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 254 ASN ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 133 HIS k 254 ASN j 112 GLN j 133 HIS ** i 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8241 moved from start: 0.3915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.044 105912 Z= 0.417 Angle : 0.694 7.865 144360 Z= 0.363 Chirality : 0.045 0.188 16524 Planarity : 0.005 0.047 18936 Dihedral : 5.944 57.398 14872 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 13.87 Ramachandran Plot: Outliers : 1.01 % Allowed : 12.77 % Favored : 86.22 % Rotamer: Outliers : 6.77 % Allowed : 14.93 % Favored : 78.30 % 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: -2.93 (0.07), residues: 13716 helix: -1.24 (0.07), residues: 5184 sheet: -4.47 (0.08), residues: 1836 loop : -1.65 (0.08), residues: 6696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP d 300 HIS 0.006 0.001 HIS K 298 PHE 0.020 0.002 PHE f 334 TYR 0.025 0.002 TYR D 215 ARG 0.006 0.001 ARG N 126 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2469 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 721 poor density : 1748 time to evaluate : 8.402 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 GLN cc_start: 0.8132 (pm20) cc_final: 0.7913 (pm20) REVERT: A 188 TRP cc_start: 0.7611 (t60) cc_final: 0.7369 (t-100) REVERT: A 267 TRP cc_start: 0.8301 (OUTLIER) cc_final: 0.7791 (p-90) REVERT: A 292 ASP cc_start: 0.7627 (t70) cc_final: 0.7301 (t0) REVERT: A 335 GLU cc_start: 0.7395 (tt0) cc_final: 0.7132 (tt0) REVERT: B 66 TYR cc_start: 0.8836 (t80) cc_final: 0.8458 (t80) REVERT: B 188 TRP cc_start: 0.7658 (t60) cc_final: 0.7384 (t-100) REVERT: B 207 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8873 (tp) REVERT: B 214 GLU cc_start: 0.5988 (tp30) cc_final: 0.5682 (tp30) REVERT: B 323 ARG cc_start: 0.7837 (ttm110) cc_final: 0.7463 (ttp80) REVERT: F 92 GLU cc_start: 0.7952 (tp30) cc_final: 0.7574 (tp30) REVERT: F 181 VAL cc_start: 0.8756 (OUTLIER) cc_final: 0.8498 (m) REVERT: F 267 TRP cc_start: 0.8317 (OUTLIER) cc_final: 0.7365 (p-90) REVERT: E 66 TYR cc_start: 0.8816 (t80) cc_final: 0.8429 (t80) REVERT: E 188 TRP cc_start: 0.7568 (t60) cc_final: 0.7298 (t-100) REVERT: E 207 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8903 (tp) REVERT: E 214 GLU cc_start: 0.5834 (tp30) cc_final: 0.5445 (tp30) REVERT: D 14 ILE cc_start: 0.8443 (pt) cc_final: 0.7796 (mt) REVERT: D 188 TRP cc_start: 0.7588 (t60) cc_final: 0.7310 (t-100) REVERT: D 335 GLU cc_start: 0.7382 (tt0) cc_final: 0.7125 (tt0) REVERT: C 181 VAL cc_start: 0.8717 (OUTLIER) cc_final: 0.8464 (m) REVERT: C 267 TRP cc_start: 0.8340 (OUTLIER) cc_final: 0.7396 (p-90) REVERT: 0 66 TYR cc_start: 0.8879 (t80) cc_final: 0.8627 (t80) REVERT: 0 324 ASP cc_start: 0.6959 (OUTLIER) cc_final: 0.6583 (m-30) REVERT: 1 14 ILE cc_start: 0.8495 (pt) cc_final: 0.8178 (mt) REVERT: 1 66 TYR cc_start: 0.8776 (t80) cc_final: 0.8424 (t80) REVERT: 1 151 ARG cc_start: 0.8082 (mtt90) cc_final: 0.7585 (mmt-90) REVERT: 1 218 TRP cc_start: 0.8127 (p-90) cc_final: 0.7354 (p-90) REVERT: 5 66 TYR cc_start: 0.8747 (t80) cc_final: 0.8546 (t80) REVERT: 5 73 TYR cc_start: 0.8699 (m-80) cc_final: 0.8056 (m-80) REVERT: 5 94 GLN cc_start: 0.8022 (tm-30) cc_final: 0.7482 (tm-30) REVERT: 5 181 VAL cc_start: 0.8819 (OUTLIER) cc_final: 0.8578 (m) REVERT: 4 14 ILE cc_start: 0.8498 (pt) cc_final: 0.8159 (mt) REVERT: 4 66 TYR cc_start: 0.8784 (t80) cc_final: 0.8414 (t80) REVERT: 4 151 ARG cc_start: 0.8112 (mtt90) cc_final: 0.7649 (mmt-90) REVERT: 4 218 TRP cc_start: 0.8181 (p-90) cc_final: 0.7383 (p-90) REVERT: 3 38 GLN cc_start: 0.8033 (pm20) cc_final: 0.7775 (pm20) REVERT: 3 66 TYR cc_start: 0.8889 (t80) cc_final: 0.8631 (t80) REVERT: 2 14 ILE cc_start: 0.8550 (pt) cc_final: 0.8261 (mt) REVERT: 2 66 TYR cc_start: 0.8735 (t80) cc_final: 0.8523 (t80) REVERT: 2 73 TYR cc_start: 0.8693 (m-80) cc_final: 0.8182 (m-80) REVERT: 2 94 GLN cc_start: 0.7986 (tm-30) cc_final: 0.7459 (tm-30) REVERT: 2 181 VAL cc_start: 0.8802 (OUTLIER) cc_final: 0.8558 (m) REVERT: G 12 VAL cc_start: 0.8464 (p) cc_final: 0.8245 (m) REVERT: G 66 TYR cc_start: 0.8817 (t80) cc_final: 0.8508 (t80) REVERT: G 92 GLU cc_start: 0.8387 (mt-10) cc_final: 0.8104 (tp30) REVERT: G 235 PRO cc_start: 0.8716 (Cg_endo) cc_final: 0.8483 (Cg_exo) REVERT: G 323 ARG cc_start: 0.8139 (ttp-110) cc_final: 0.7816 (ttm110) REVERT: H 66 TYR cc_start: 0.8896 (t80) cc_final: 0.8586 (t80) REVERT: H 94 GLN cc_start: 0.7969 (tm-30) cc_final: 0.7592 (tm-30) REVERT: H 143 MET cc_start: 0.7837 (mtp) cc_final: 0.7502 (ttt) REVERT: H 181 VAL cc_start: 0.8881 (OUTLIER) cc_final: 0.8560 (m) REVERT: H 318 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.9075 (mp) REVERT: H 328 GLN cc_start: 0.7030 (tm-30) cc_final: 0.6675 (tm-30) REVERT: L 92 GLU cc_start: 0.8373 (mt-10) cc_final: 0.8084 (tp30) REVERT: L 94 GLN cc_start: 0.7915 (tm-30) cc_final: 0.7473 (tm-30) REVERT: K 66 TYR cc_start: 0.8875 (t80) cc_final: 0.8587 (t80) REVERT: K 94 GLN cc_start: 0.7861 (tm-30) cc_final: 0.7391 (tm-30) REVERT: K 181 VAL cc_start: 0.8873 (OUTLIER) cc_final: 0.8566 (m) REVERT: K 254 ASN cc_start: 0.8707 (m-40) cc_final: 0.8470 (m-40) REVERT: K 328 GLN cc_start: 0.6959 (tm-30) cc_final: 0.6609 (tm-30) REVERT: J 66 TYR cc_start: 0.8809 (t80) cc_final: 0.8485 (t80) REVERT: J 235 PRO cc_start: 0.8740 (Cg_endo) cc_final: 0.8505 (Cg_exo) REVERT: J 323 ARG cc_start: 0.8152 (ttp-110) cc_final: 0.7889 (ttm110) REVERT: J 384 ASP cc_start: 0.6367 (t0) cc_final: 0.6100 (p0) REVERT: I 94 GLN cc_start: 0.7921 (tm-30) cc_final: 0.7500 (tm-30) REVERT: M 66 TYR cc_start: 0.8848 (t80) cc_final: 0.8564 (t80) REVERT: M 151 ARG cc_start: 0.8191 (mtt90) cc_final: 0.7613 (mmt-90) REVERT: M 218 TRP cc_start: 0.8057 (p-90) cc_final: 0.6953 (p-90) REVERT: M 285 ARG cc_start: 0.8579 (ttm-80) cc_final: 0.8300 (mmm-85) REVERT: N 38 GLN cc_start: 0.8072 (pm20) cc_final: 0.7795 (pm20) REVERT: N 124 GLN cc_start: 0.8997 (tt0) cc_final: 0.8683 (tt0) REVERT: N 218 TRP cc_start: 0.8289 (p-90) cc_final: 0.7597 (p-90) REVERT: N 323 ARG cc_start: 0.8116 (ttp80) cc_final: 0.7902 (ttm110) REVERT: R 38 GLN cc_start: 0.8291 (pm20) cc_final: 0.8080 (pm20) REVERT: R 51 SER cc_start: 0.8889 (p) cc_final: 0.8605 (t) REVERT: R 127 LEU cc_start: 0.9301 (tt) cc_final: 0.8986 (tp) REVERT: R 180 MET cc_start: 0.8659 (ttp) cc_final: 0.8354 (ttp) REVERT: R 214 GLU cc_start: 0.6529 (tp30) cc_final: 0.6294 (tp30) REVERT: R 318 LEU cc_start: 0.9357 (OUTLIER) cc_final: 0.9153 (mp) REVERT: Q 38 GLN cc_start: 0.8071 (pm20) cc_final: 0.7803 (pm20) REVERT: Q 124 GLN cc_start: 0.8897 (tt0) cc_final: 0.8685 (tt0) REVERT: Q 218 TRP cc_start: 0.8089 (p-90) cc_final: 0.7517 (p-90) REVERT: P 66 TYR cc_start: 0.8820 (t80) cc_final: 0.8549 (t80) REVERT: P 92 GLU cc_start: 0.8430 (mt-10) cc_final: 0.7994 (tp30) REVERT: P 151 ARG cc_start: 0.8203 (mtt90) cc_final: 0.7613 (mmt-90) REVERT: P 285 ARG cc_start: 0.8561 (ttm-80) cc_final: 0.8300 (mmm-85) REVERT: P 295 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8316 (tt) REVERT: P 373 GLU cc_start: 0.7215 (pt0) cc_final: 0.6863 (pt0) REVERT: O 38 GLN cc_start: 0.8245 (pm20) cc_final: 0.8040 (pm20) REVERT: O 51 SER cc_start: 0.8880 (p) cc_final: 0.8601 (t) REVERT: O 118 LYS cc_start: 0.8968 (tptm) cc_final: 0.8539 (tptp) REVERT: O 127 LEU cc_start: 0.9385 (OUTLIER) cc_final: 0.9046 (tp) REVERT: O 318 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.9060 (mp) REVERT: a 66 TYR cc_start: 0.8796 (t80) cc_final: 0.8473 (t80) REVERT: a 92 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7696 (tp30) REVERT: a 151 ARG cc_start: 0.8236 (mtt90) cc_final: 0.7705 (mmt-90) REVERT: a 214 GLU cc_start: 0.7650 (tm-30) cc_final: 0.6844 (tp30) REVERT: a 267 TRP cc_start: 0.8315 (OUTLIER) cc_final: 0.7270 (p-90) REVERT: a 318 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.9058 (mp) REVERT: b 66 TYR cc_start: 0.8752 (t80) cc_final: 0.8544 (t80) REVERT: b 214 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7310 (tm-30) REVERT: b 259 ILE cc_start: 0.8949 (pt) cc_final: 0.8448 (pt) REVERT: b 267 TRP cc_start: 0.8259 (OUTLIER) cc_final: 0.6978 (p-90) REVERT: f 66 TYR cc_start: 0.8773 (t80) cc_final: 0.8487 (t80) REVERT: f 127 LEU cc_start: 0.9492 (tp) cc_final: 0.9279 (tp) REVERT: f 151 ARG cc_start: 0.8246 (mtt90) cc_final: 0.7825 (mmt-90) REVERT: f 214 GLU cc_start: 0.7664 (tm-30) cc_final: 0.7300 (tm-30) REVERT: e 66 TYR cc_start: 0.8747 (t80) cc_final: 0.8528 (t80) REVERT: e 259 ILE cc_start: 0.8978 (pt) cc_final: 0.8461 (pt) REVERT: e 267 TRP cc_start: 0.8237 (OUTLIER) cc_final: 0.6967 (p-90) REVERT: e 335 GLU cc_start: 0.7844 (tt0) cc_final: 0.7538 (tt0) REVERT: d 66 TYR cc_start: 0.8794 (t80) cc_final: 0.8453 (t80) REVERT: d 92 GLU cc_start: 0.8301 (mt-10) cc_final: 0.7697 (tp30) REVERT: d 214 GLU cc_start: 0.7594 (tm-30) cc_final: 0.6812 (tp30) REVERT: d 267 TRP cc_start: 0.8306 (OUTLIER) cc_final: 0.7230 (p-90) REVERT: d 318 LEU cc_start: 0.9292 (OUTLIER) cc_final: 0.9049 (mp) REVERT: c 66 TYR cc_start: 0.8711 (t80) cc_final: 0.8455 (t80) REVERT: c 127 LEU cc_start: 0.9497 (tp) cc_final: 0.9279 (tp) REVERT: c 151 ARG cc_start: 0.8242 (mtt90) cc_final: 0.7826 (mmt-90) REVERT: c 214 GLU cc_start: 0.7624 (tm-30) cc_final: 0.7289 (tm-30) REVERT: g 73 TYR cc_start: 0.8679 (m-80) cc_final: 0.8272 (m-80) REVERT: g 384 ASP cc_start: 0.6703 (t70) cc_final: 0.6390 (p0) REVERT: h 66 TYR cc_start: 0.8788 (t80) cc_final: 0.8585 (t80) REVERT: h 118 LYS cc_start: 0.9147 (tptt) cc_final: 0.8570 (tptp) REVERT: h 181 VAL cc_start: 0.8744 (OUTLIER) cc_final: 0.8476 (m) REVERT: h 214 GLU cc_start: 0.6619 (tp30) cc_final: 0.6153 (mm-30) REVERT: h 384 ASP cc_start: 0.6349 (t0) cc_final: 0.6142 (p0) REVERT: l 38 GLN cc_start: 0.7920 (pm20) cc_final: 0.7650 (pm20) REVERT: l 66 TYR cc_start: 0.8788 (t80) cc_final: 0.8385 (t80) REVERT: l 94 GLN cc_start: 0.8457 (tm-30) cc_final: 0.8068 (tm-30) REVERT: l 112 GLN cc_start: 0.8968 (mt0) cc_final: 0.8634 (tp40) REVERT: l 214 GLU cc_start: 0.6522 (tp30) cc_final: 0.6218 (tp30) REVERT: k 118 LYS cc_start: 0.9107 (tptt) cc_final: 0.8514 (tptp) REVERT: k 181 VAL cc_start: 0.8746 (OUTLIER) cc_final: 0.8490 (m) REVERT: k 214 GLU cc_start: 0.6599 (tp30) cc_final: 0.6144 (mm-30) REVERT: k 384 ASP cc_start: 0.6303 (t0) cc_final: 0.6086 (p0) REVERT: j 73 TYR cc_start: 0.8702 (m-80) cc_final: 0.8242 (m-80) REVERT: j 109 THR cc_start: 0.8759 (p) cc_final: 0.8472 (t) REVERT: j 180 MET cc_start: 0.7811 (OUTLIER) cc_final: 0.7586 (ttm) REVERT: i 38 GLN cc_start: 0.7930 (pm20) cc_final: 0.7662 (pm20) REVERT: i 66 TYR cc_start: 0.8798 (t80) cc_final: 0.8406 (t80) REVERT: i 94 GLN cc_start: 0.8431 (tm-30) cc_final: 0.7987 (tm-30) REVERT: i 112 GLN cc_start: 0.8968 (mt0) cc_final: 0.8604 (tp40) REVERT: i 214 GLU cc_start: 0.6509 (tp30) cc_final: 0.6202 (tp30) outliers start: 721 outliers final: 465 residues processed: 2296 average time/residue: 0.9072 time to fit residues: 3676.4657 Evaluate side-chains 2077 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 491 poor density : 1586 time to evaluate : 8.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 81 VAL Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 137 GLN Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 193 ASN Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 TRP Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 267 TRP Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 324 ASP Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain F residue 10 THR Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 127 LEU Chi-restraints excluded: chain F residue 137 GLN Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 244 THR Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 324 ASP Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 207 LEU Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 267 TRP Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 315 THR Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 81 VAL Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 193 ASN Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 81 VAL Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 137 GLN Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 324 ASP Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 50 THR Chi-restraints excluded: chain 0 residue 137 GLN Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 181 VAL Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 303 ASP Chi-restraints excluded: chain 0 residue 315 THR Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 0 residue 353 VAL Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 50 THR Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 377 GLN Chi-restraints excluded: chain 5 residue 2 SER Chi-restraints excluded: chain 5 residue 10 THR Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 175 SER Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 286 THR Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 307 THR Chi-restraints excluded: chain 5 residue 377 GLN Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 50 THR Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 50 THR Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 182 ASP Chi-restraints excluded: chain 3 residue 226 ILE Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 303 ASP Chi-restraints excluded: chain 3 residue 315 THR Chi-restraints excluded: chain 3 residue 377 GLN Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 175 SER Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 307 THR Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 157 ASP Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 50 THR Chi-restraints excluded: chain H residue 81 VAL Chi-restraints excluded: chain H residue 116 ASP Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 207 LEU Chi-restraints excluded: chain H residue 236 VAL Chi-restraints excluded: chain H residue 243 GLU Chi-restraints excluded: chain H residue 244 THR Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 315 THR Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 50 THR Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 182 ASP Chi-restraints excluded: chain L residue 207 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain L residue 315 THR Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 207 LEU Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 307 THR Chi-restraints excluded: chain K residue 315 THR Chi-restraints excluded: chain J residue 7 VAL Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 51 SER Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 236 VAL Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 315 THR Chi-restraints excluded: chain M residue 3 PHE Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 109 THR Chi-restraints excluded: chain M residue 128 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 181 VAL Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 153 ILE Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 244 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 303 ASP Chi-restraints excluded: chain N residue 307 THR Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 44 ASN Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 146 LEU Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 243 GLU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 307 THR Chi-restraints excluded: chain R residue 318 LEU Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 116 ASP Chi-restraints excluded: chain Q residue 137 GLN Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 175 SER Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 307 THR Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 109 THR Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 181 VAL Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 244 THR Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain P residue 295 LEU Chi-restraints excluded: chain P residue 307 THR Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 116 ASP Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 243 GLU Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 307 THR Chi-restraints excluded: chain O residue 318 LEU Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 51 SER Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 181 VAL Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 237 GLU Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 307 THR Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 267 TRP Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain f residue 315 THR Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 50 THR Chi-restraints excluded: chain e residue 109 THR Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 180 MET Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 81 VAL Chi-restraints excluded: chain d residue 90 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 237 GLU Chi-restraints excluded: chain d residue 257 THR Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain c residue 315 THR Chi-restraints excluded: chain g residue 50 THR Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 244 THR Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 267 TRP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 307 THR Chi-restraints excluded: chain g residue 318 LEU Chi-restraints excluded: chain g residue 353 VAL Chi-restraints excluded: chain h residue 50 THR Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 244 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 267 TRP Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain l residue 3 PHE Chi-restraints excluded: chain l residue 50 THR Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 116 ASP Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 267 TRP Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 353 VAL Chi-restraints excluded: chain k residue 50 THR Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 244 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 307 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 180 MET Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 267 TRP Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain j residue 307 THR Chi-restraints excluded: chain j residue 318 LEU Chi-restraints excluded: chain j residue 353 VAL Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 318 LEU Chi-restraints excluded: chain i residue 373 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1229 optimal weight: 5.9990 chunk 935 optimal weight: 10.0000 chunk 645 optimal weight: 1.9990 chunk 137 optimal weight: 0.0000 chunk 593 optimal weight: 10.0000 chunk 835 optimal weight: 10.0000 chunk 1248 optimal weight: 5.9990 chunk 1322 optimal weight: 6.9990 chunk 652 optimal weight: 20.0000 chunk 1183 optimal weight: 5.9990 chunk 356 optimal weight: 7.9990 overall best weight: 3.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 GLN ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 223 ASN F 327 ASN ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 223 ASN C 327 ASN ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 94 GLN ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 133 HIS ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 112 GLN ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 223 ASN G 327 ASN ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 377 GLN L 223 ASN ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 223 ASN ** K 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 223 ASN J 327 ASN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 223 ASN N 137 GLN N 223 ASN R 44 ASN ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 223 ASN ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 44 ASN ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 223 ASN ** a 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 223 ASN ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 223 ASN c 327 ASN ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 298 HIS j 223 ASN j 254 ASN ** i 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8193 moved from start: 0.4165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 105912 Z= 0.234 Angle : 0.589 8.273 144360 Z= 0.306 Chirality : 0.042 0.180 16524 Planarity : 0.004 0.040 18936 Dihedral : 5.547 59.704 14872 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 12.56 Ramachandran Plot: Outliers : 0.79 % Allowed : 9.20 % Favored : 90.01 % Rotamer: Outliers : 5.51 % Allowed : 18.00 % Favored : 76.49 % 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: -2.45 (0.07), residues: 13716 helix: -0.77 (0.07), residues: 5184 sheet: -4.17 (0.09), residues: 1800 loop : -1.46 (0.08), residues: 6732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP 0 188 HIS 0.004 0.001 HIS K 298 PHE 0.014 0.001 PHE d 3 TYR 0.027 0.001 TYR g 215 ARG 0.005 0.000 ARG 0 323 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2327 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 587 poor density : 1740 time to evaluate : 8.316 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 9 VAL cc_start: 0.8973 (t) cc_final: 0.8759 (t) REVERT: A 188 TRP cc_start: 0.7427 (t60) cc_final: 0.7207 (t-100) REVERT: A 222 SER cc_start: 0.9204 (m) cc_final: 0.8975 (t) REVERT: A 267 TRP cc_start: 0.8277 (OUTLIER) cc_final: 0.7570 (p-90) REVERT: A 292 ASP cc_start: 0.7493 (t70) cc_final: 0.7119 (t0) REVERT: A 315 THR cc_start: 0.9030 (OUTLIER) cc_final: 0.8817 (t) REVERT: B 66 TYR cc_start: 0.8765 (t80) cc_final: 0.8359 (t80) REVERT: B 180 MET cc_start: 0.8724 (ttp) cc_final: 0.8407 (ttp) REVERT: B 188 TRP cc_start: 0.7324 (t60) cc_final: 0.7123 (t-100) REVERT: B 323 ARG cc_start: 0.7787 (ttm110) cc_final: 0.7447 (ttp80) REVERT: B 367 ASN cc_start: 0.9085 (t0) cc_final: 0.8850 (t0) REVERT: F 92 GLU cc_start: 0.7880 (tp30) cc_final: 0.7565 (tp30) REVERT: F 181 VAL cc_start: 0.8739 (OUTLIER) cc_final: 0.8494 (m) REVERT: F 259 ILE cc_start: 0.9115 (OUTLIER) cc_final: 0.8797 (pp) REVERT: F 267 TRP cc_start: 0.8219 (OUTLIER) cc_final: 0.7274 (p-90) REVERT: F 379 LEU cc_start: 0.8938 (mt) cc_final: 0.8717 (mt) REVERT: E 66 TYR cc_start: 0.8753 (t80) cc_final: 0.8342 (t80) REVERT: E 180 MET cc_start: 0.8735 (ttp) cc_final: 0.8403 (ttp) REVERT: E 207 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8853 (tp) REVERT: E 214 GLU cc_start: 0.5902 (tp30) cc_final: 0.5698 (tp30) REVERT: E 323 ARG cc_start: 0.7793 (ttm110) cc_final: 0.7436 (ttp80) REVERT: D 14 ILE cc_start: 0.8233 (pt) cc_final: 0.7598 (mt) REVERT: D 188 TRP cc_start: 0.7441 (t60) cc_final: 0.7227 (t-100) REVERT: D 222 SER cc_start: 0.9222 (m) cc_final: 0.8969 (t) REVERT: D 267 TRP cc_start: 0.8301 (OUTLIER) cc_final: 0.7657 (p-90) REVERT: D 315 THR cc_start: 0.9017 (OUTLIER) cc_final: 0.8797 (t) REVERT: C 181 VAL cc_start: 0.8743 (OUTLIER) cc_final: 0.8502 (m) REVERT: C 259 ILE cc_start: 0.9119 (OUTLIER) cc_final: 0.8783 (pp) REVERT: C 267 TRP cc_start: 0.8249 (OUTLIER) cc_final: 0.7264 (p-90) REVERT: C 292 ASP cc_start: 0.7349 (t0) cc_final: 0.7144 (t0) REVERT: C 379 LEU cc_start: 0.8920 (mt) cc_final: 0.8689 (mt) REVERT: 0 66 TYR cc_start: 0.8835 (t80) cc_final: 0.8579 (t80) REVERT: 0 73 TYR cc_start: 0.8530 (m-80) cc_final: 0.8094 (m-80) REVERT: 0 324 ASP cc_start: 0.6926 (OUTLIER) cc_final: 0.6488 (m-30) REVERT: 0 373 GLU cc_start: 0.7531 (pp20) cc_final: 0.7281 (pp20) REVERT: 1 14 ILE cc_start: 0.8392 (pt) cc_final: 0.8157 (mt) REVERT: 1 66 TYR cc_start: 0.8703 (t80) cc_final: 0.8317 (t80) REVERT: 1 94 GLN cc_start: 0.8442 (mm-40) cc_final: 0.8180 (tp40) REVERT: 1 218 TRP cc_start: 0.8048 (p-90) cc_final: 0.7322 (p-90) REVERT: 1 285 ARG cc_start: 0.7478 (ttp80) cc_final: 0.7224 (ttp80) REVERT: 5 38 GLN cc_start: 0.8181 (pm20) cc_final: 0.7945 (pm20) REVERT: 5 66 TYR cc_start: 0.8746 (t80) cc_final: 0.8482 (t80) REVERT: 5 73 TYR cc_start: 0.8626 (m-80) cc_final: 0.8166 (m-80) REVERT: 5 94 GLN cc_start: 0.8095 (tm-30) cc_final: 0.7438 (tm-30) REVERT: 5 124 GLN cc_start: 0.8940 (tt0) cc_final: 0.8707 (tt0) REVERT: 5 181 VAL cc_start: 0.8873 (OUTLIER) cc_final: 0.8585 (m) REVERT: 4 14 ILE cc_start: 0.8383 (pt) cc_final: 0.8091 (mt) REVERT: 4 66 TYR cc_start: 0.8709 (t80) cc_final: 0.8324 (t80) REVERT: 4 151 ARG cc_start: 0.8006 (mtt90) cc_final: 0.7513 (mmt-90) REVERT: 4 218 TRP cc_start: 0.8097 (p-90) cc_final: 0.7312 (p-90) REVERT: 3 66 TYR cc_start: 0.8832 (t80) cc_final: 0.8595 (t80) REVERT: 2 14 ILE cc_start: 0.8543 (pt) cc_final: 0.8115 (mt) REVERT: 2 38 GLN cc_start: 0.8188 (pm20) cc_final: 0.7957 (pm20) REVERT: 2 66 TYR cc_start: 0.8740 (t80) cc_final: 0.8473 (t80) REVERT: 2 73 TYR cc_start: 0.8622 (m-80) cc_final: 0.8175 (m-80) REVERT: 2 124 GLN cc_start: 0.8929 (tt0) cc_final: 0.8683 (tt0) REVERT: 2 181 VAL cc_start: 0.8834 (OUTLIER) cc_final: 0.8561 (m) REVERT: G 66 TYR cc_start: 0.8759 (t80) cc_final: 0.8460 (t80) REVERT: G 73 TYR cc_start: 0.8767 (m-10) cc_final: 0.8566 (m-10) REVERT: G 235 PRO cc_start: 0.8675 (Cg_endo) cc_final: 0.8412 (Cg_exo) REVERT: G 323 ARG cc_start: 0.8170 (ttp-110) cc_final: 0.7892 (ttm110) REVERT: G 367 ASN cc_start: 0.9044 (t0) cc_final: 0.8609 (t0) REVERT: H 66 TYR cc_start: 0.8847 (t80) cc_final: 0.8558 (t80) REVERT: H 94 GLN cc_start: 0.7865 (tm-30) cc_final: 0.7285 (tm-30) REVERT: H 143 MET cc_start: 0.7694 (mtp) cc_final: 0.7447 (ttt) REVERT: H 181 VAL cc_start: 0.8825 (OUTLIER) cc_final: 0.8461 (m) REVERT: H 214 GLU cc_start: 0.7623 (tm-30) cc_final: 0.6733 (tm-30) REVERT: H 318 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.9027 (mp) REVERT: H 328 GLN cc_start: 0.7315 (tm-30) cc_final: 0.6981 (tm-30) REVERT: L 92 GLU cc_start: 0.8364 (mt-10) cc_final: 0.8048 (tp30) REVERT: L 94 GLN cc_start: 0.7797 (tm-30) cc_final: 0.7275 (tm-30) REVERT: K 66 TYR cc_start: 0.8816 (t80) cc_final: 0.8531 (t80) REVERT: K 94 GLN cc_start: 0.7949 (tm-30) cc_final: 0.7289 (tm-30) REVERT: K 143 MET cc_start: 0.7707 (mtp) cc_final: 0.7436 (ttt) REVERT: K 181 VAL cc_start: 0.8808 (OUTLIER) cc_final: 0.8434 (m) REVERT: K 214 GLU cc_start: 0.7565 (tm-30) cc_final: 0.6707 (tm-30) REVERT: K 328 GLN cc_start: 0.7349 (tm-30) cc_final: 0.7045 (tm-30) REVERT: J 66 TYR cc_start: 0.8753 (t80) cc_final: 0.8429 (t80) REVERT: J 115 LEU cc_start: 0.8571 (mt) cc_final: 0.8359 (mt) REVERT: J 235 PRO cc_start: 0.8695 (Cg_endo) cc_final: 0.8442 (Cg_exo) REVERT: J 323 ARG cc_start: 0.8243 (ttp-110) cc_final: 0.7921 (ttm110) REVERT: J 367 ASN cc_start: 0.9062 (t0) cc_final: 0.8624 (t0) REVERT: I 222 SER cc_start: 0.9276 (m) cc_final: 0.8941 (p) REVERT: M 66 TYR cc_start: 0.8737 (t80) cc_final: 0.8435 (t80) REVERT: M 127 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9113 (tp) REVERT: M 214 GLU cc_start: 0.6341 (tp30) cc_final: 0.6051 (tp30) REVERT: M 218 TRP cc_start: 0.8063 (p-90) cc_final: 0.7009 (p-90) REVERT: M 285 ARG cc_start: 0.8437 (ttm-80) cc_final: 0.8220 (mmm-85) REVERT: N 127 LEU cc_start: 0.9432 (tt) cc_final: 0.9024 (tp) REVERT: N 218 TRP cc_start: 0.7999 (p-90) cc_final: 0.7569 (p-90) REVERT: N 367 ASN cc_start: 0.9102 (t0) cc_final: 0.8839 (t0) REVERT: R 51 SER cc_start: 0.9046 (p) cc_final: 0.8730 (t) REVERT: R 127 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8840 (tp) REVERT: R 318 LEU cc_start: 0.9292 (OUTLIER) cc_final: 0.9021 (mp) REVERT: R 367 ASN cc_start: 0.9064 (t0) cc_final: 0.8600 (t0) REVERT: Q 127 LEU cc_start: 0.9427 (tt) cc_final: 0.9004 (tp) REVERT: Q 218 TRP cc_start: 0.7941 (p-90) cc_final: 0.7527 (p-90) REVERT: Q 315 THR cc_start: 0.8865 (m) cc_final: 0.8642 (t) REVERT: Q 367 ASN cc_start: 0.9120 (t0) cc_final: 0.8852 (t0) REVERT: P 66 TYR cc_start: 0.8732 (t80) cc_final: 0.8442 (t80) REVERT: P 127 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.9125 (tp) REVERT: P 151 ARG cc_start: 0.8113 (mtt90) cc_final: 0.7456 (mmt-90) REVERT: P 214 GLU cc_start: 0.6356 (tp30) cc_final: 0.6075 (tp30) REVERT: P 218 TRP cc_start: 0.8052 (p-90) cc_final: 0.6945 (p-90) REVERT: P 285 ARG cc_start: 0.8433 (ttm-80) cc_final: 0.8214 (mmm-85) REVERT: P 323 ARG cc_start: 0.7936 (ttm110) cc_final: 0.7590 (ttm110) REVERT: O 51 SER cc_start: 0.9038 (p) cc_final: 0.8712 (t) REVERT: O 66 TYR cc_start: 0.8749 (t80) cc_final: 0.8491 (t80) REVERT: O 118 LYS cc_start: 0.9045 (tptm) cc_final: 0.8647 (tptp) REVERT: O 127 LEU cc_start: 0.9337 (OUTLIER) cc_final: 0.8935 (tp) REVERT: O 318 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8966 (mp) REVERT: O 367 ASN cc_start: 0.9079 (t0) cc_final: 0.8578 (t0) REVERT: a 66 TYR cc_start: 0.8705 (t80) cc_final: 0.8375 (t80) REVERT: a 92 GLU cc_start: 0.8147 (mt-10) cc_final: 0.7644 (tp30) REVERT: a 151 ARG cc_start: 0.8268 (mtt90) cc_final: 0.7611 (mmt-90) REVERT: a 214 GLU cc_start: 0.7488 (tm-30) cc_final: 0.7100 (tm-30) REVERT: a 259 ILE cc_start: 0.8915 (pt) cc_final: 0.8111 (pt) REVERT: a 267 TRP cc_start: 0.8151 (OUTLIER) cc_final: 0.7032 (p-90) REVERT: a 291 MET cc_start: 0.8883 (mtm) cc_final: 0.8584 (mtp) REVERT: a 318 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.8962 (mp) REVERT: a 367 ASN cc_start: 0.9082 (t0) cc_final: 0.8611 (t0) REVERT: b 66 TYR cc_start: 0.8704 (t80) cc_final: 0.8502 (t80) REVERT: b 94 GLN cc_start: 0.8370 (tm-30) cc_final: 0.7708 (tm-30) REVERT: b 214 GLU cc_start: 0.7461 (tm-30) cc_final: 0.7091 (tm-30) REVERT: b 267 TRP cc_start: 0.8050 (OUTLIER) cc_final: 0.6862 (p-90) REVERT: f 66 TYR cc_start: 0.8720 (t80) cc_final: 0.8420 (t80) REVERT: f 127 LEU cc_start: 0.9441 (tp) cc_final: 0.9237 (tp) REVERT: f 137 GLN cc_start: 0.8879 (OUTLIER) cc_final: 0.8383 (tp40) REVERT: f 151 ARG cc_start: 0.8184 (mtt90) cc_final: 0.7675 (mmt-90) REVERT: f 180 MET cc_start: 0.7863 (ttm) cc_final: 0.7610 (ttm) REVERT: f 214 GLU cc_start: 0.7302 (tm-30) cc_final: 0.6979 (tm-30) REVERT: e 94 GLN cc_start: 0.8364 (tm-30) cc_final: 0.7802 (tm-30) REVERT: e 259 ILE cc_start: 0.9001 (pt) cc_final: 0.8307 (pt) REVERT: e 267 TRP cc_start: 0.8075 (OUTLIER) cc_final: 0.6888 (p-90) REVERT: d 66 TYR cc_start: 0.8709 (t80) cc_final: 0.8373 (t80) REVERT: d 92 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7686 (tp30) REVERT: d 214 GLU cc_start: 0.7436 (tm-30) cc_final: 0.7017 (tm-30) REVERT: d 259 ILE cc_start: 0.8905 (pt) cc_final: 0.8110 (pt) REVERT: d 267 TRP cc_start: 0.8177 (OUTLIER) cc_final: 0.7069 (p-90) REVERT: d 318 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8960 (mp) REVERT: d 367 ASN cc_start: 0.9076 (t0) cc_final: 0.8619 (t0) REVERT: c 66 TYR cc_start: 0.8625 (t80) cc_final: 0.8323 (t80) REVERT: c 127 LEU cc_start: 0.9457 (tp) cc_final: 0.9242 (tp) REVERT: c 151 ARG cc_start: 0.8167 (mtt90) cc_final: 0.7670 (mmt-90) REVERT: c 180 MET cc_start: 0.7902 (ttm) cc_final: 0.7650 (ttm) REVERT: c 214 GLU cc_start: 0.7375 (tm-30) cc_final: 0.7072 (tm-30) REVERT: c 347 GLN cc_start: 0.9175 (mm-40) cc_final: 0.8746 (mm110) REVERT: g 73 TYR cc_start: 0.8584 (m-80) cc_final: 0.8018 (m-80) REVERT: h 66 TYR cc_start: 0.8737 (t80) cc_final: 0.8526 (t80) REVERT: h 212 ASP cc_start: 0.8174 (m-30) cc_final: 0.7382 (m-30) REVERT: h 214 GLU cc_start: 0.6555 (tp30) cc_final: 0.6151 (mm-30) REVERT: h 285 ARG cc_start: 0.7404 (ttp80) cc_final: 0.6967 (ttp80) REVERT: l 38 GLN cc_start: 0.8077 (pm20) cc_final: 0.7867 (pm20) REVERT: l 66 TYR cc_start: 0.8748 (t80) cc_final: 0.8315 (t80) REVERT: l 94 GLN cc_start: 0.8431 (tm-30) cc_final: 0.8061 (tm-30) REVERT: l 127 LEU cc_start: 0.9452 (tt) cc_final: 0.9071 (tp) REVERT: l 214 GLU cc_start: 0.6445 (tp30) cc_final: 0.6165 (tp30) REVERT: k 118 LYS cc_start: 0.9154 (tptt) cc_final: 0.8668 (tptp) REVERT: k 214 GLU cc_start: 0.6546 (tp30) cc_final: 0.6140 (mm-30) REVERT: j 73 TYR cc_start: 0.8596 (m-80) cc_final: 0.8008 (m-80) REVERT: j 180 MET cc_start: 0.7727 (OUTLIER) cc_final: 0.7512 (ttm) REVERT: i 38 GLN cc_start: 0.7966 (pm20) cc_final: 0.7707 (pm20) REVERT: i 66 TYR cc_start: 0.8768 (t80) cc_final: 0.8369 (t80) REVERT: i 112 GLN cc_start: 0.8927 (mt0) cc_final: 0.8683 (mm110) REVERT: i 127 LEU cc_start: 0.9421 (tt) cc_final: 0.9076 (tp) REVERT: i 214 GLU cc_start: 0.6406 (tp30) cc_final: 0.5916 (mm-30) REVERT: i 367 ASN cc_start: 0.9152 (t0) cc_final: 0.8641 (t0) outliers start: 587 outliers final: 420 residues processed: 2185 average time/residue: 0.9181 time to fit residues: 3531.8703 Evaluate side-chains 2031 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 1580 time to evaluate : 8.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 81 VAL Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 TRP Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 373 GLU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 137 GLN Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 324 ASP Chi-restraints excluded: chain B residue 373 GLU Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 182 ASP Chi-restraints excluded: chain E residue 207 LEU Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 373 GLU Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 TRP Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 315 THR Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 373 GLU Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 182 ASP Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 324 ASP Chi-restraints excluded: chain C residue 373 GLU Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 303 ASP Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 1 residue 3 PHE Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 222 SER Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 5 residue 10 THR Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 257 THR Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 267 TRP Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 377 GLN Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 222 SER Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 4 residue 342 LEU Chi-restraints excluded: chain 3 residue 3 PHE Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 51 SER Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 180 MET Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 303 ASP Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 377 GLN Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 2 SER Chi-restraints excluded: chain 2 residue 10 THR Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 267 TRP Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain G residue 3 PHE Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 236 VAL Chi-restraints excluded: chain H residue 243 GLU Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 153 ILE Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 182 ASP Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain K residue 137 GLN Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 222 SER Chi-restraints excluded: chain K residue 243 GLU Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 295 LEU Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 51 SER Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 207 LEU Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 236 VAL Chi-restraints excluded: chain I residue 243 GLU Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain M residue 3 PHE Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 116 ASP Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 128 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 29 LEU Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 LEU Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 222 SER Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 318 LEU Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 222 SER Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 116 ASP Chi-restraints excluded: chain P residue 127 LEU Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 318 LEU Chi-restraints excluded: chain a residue 3 PHE Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 51 SER Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain a residue 342 LEU Chi-restraints excluded: chain a residue 373 GLU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 222 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 137 GLN Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 10 THR Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 180 MET Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 222 SER Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 90 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 257 THR Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain d residue 373 GLU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 257 THR Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 153 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 244 THR Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 303 ASP Chi-restraints excluded: chain g residue 318 LEU Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 373 GLU Chi-restraints excluded: chain h residue 3 PHE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 90 THR Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 240 ASP Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 257 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 267 TRP Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain l residue 3 PHE Chi-restraints excluded: chain l residue 50 THR Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 267 TRP Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 373 GLU Chi-restraints excluded: chain k residue 7 VAL Chi-restraints excluded: chain k residue 32 VAL Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 240 ASP Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 257 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain j residue 180 MET Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain j residue 303 ASP Chi-restraints excluded: chain j residue 360 THR Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 116 ASP Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 257 THR Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 315 THR Chi-restraints excluded: chain i residue 373 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1101 optimal weight: 8.9990 chunk 750 optimal weight: 20.0000 chunk 19 optimal weight: 0.0370 chunk 984 optimal weight: 10.0000 chunk 545 optimal weight: 20.0000 chunk 1128 optimal weight: 10.0000 chunk 914 optimal weight: 9.9990 chunk 1 optimal weight: 10.0000 chunk 675 optimal weight: 10.0000 chunk 1186 optimal weight: 1.9990 chunk 333 optimal weight: 4.9990 overall best weight: 5.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 254 ASN ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 133 HIS ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 350 GLN ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 44 ASN ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 44 ASN ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 133 HIS ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 133 HIS ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 44 ASN ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 327 ASN ** b 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 112 GLN ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 254 ASN ** i 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.4376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 105912 Z= 0.277 Angle : 0.599 7.517 144360 Z= 0.311 Chirality : 0.042 0.160 16524 Planarity : 0.004 0.037 18936 Dihedral : 5.593 59.968 14871 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.79 % Allowed : 10.47 % Favored : 88.74 % Rotamer: Outliers : 6.77 % Allowed : 17.53 % Favored : 75.70 % 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: -2.30 (0.07), residues: 13716 helix: -0.56 (0.07), residues: 5112 sheet: -3.90 (0.10), residues: 1800 loop : -1.51 (0.07), residues: 6804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP E 188 HIS 0.006 0.001 HIS k 298 PHE 0.014 0.002 PHE d 3 TYR 0.023 0.002 TYR g 215 ARG 0.007 0.000 ARG i 323 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2352 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 721 poor density : 1631 time to evaluate : 8.696 Fit side-chains REVERT: A 9 VAL cc_start: 0.8974 (t) cc_final: 0.8723 (t) REVERT: A 127 LEU cc_start: 0.9279 (tt) cc_final: 0.9071 (tp) REVERT: A 188 TRP cc_start: 0.7457 (t60) cc_final: 0.7190 (t-100) REVERT: A 267 TRP cc_start: 0.8270 (OUTLIER) cc_final: 0.7701 (p-90) REVERT: B 66 TYR cc_start: 0.8792 (t80) cc_final: 0.8391 (t80) REVERT: B 180 MET cc_start: 0.8731 (ttp) cc_final: 0.8335 (ttp) REVERT: B 207 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8875 (tp) REVERT: B 323 ARG cc_start: 0.7826 (ttm110) cc_final: 0.7310 (ttm110) REVERT: F 92 GLU cc_start: 0.7879 (tp30) cc_final: 0.7585 (tp30) REVERT: F 181 VAL cc_start: 0.8770 (OUTLIER) cc_final: 0.8500 (m) REVERT: F 259 ILE cc_start: 0.9128 (OUTLIER) cc_final: 0.8821 (pp) REVERT: F 267 TRP cc_start: 0.8242 (OUTLIER) cc_final: 0.7293 (p-90) REVERT: E 66 TYR cc_start: 0.8784 (t80) cc_final: 0.8392 (t80) REVERT: E 207 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8886 (tp) REVERT: D 14 ILE cc_start: 0.8266 (pt) cc_final: 0.7715 (mt) REVERT: D 127 LEU cc_start: 0.9249 (tt) cc_final: 0.9046 (tp) REVERT: D 188 TRP cc_start: 0.7477 (t60) cc_final: 0.7200 (t-100) REVERT: D 267 TRP cc_start: 0.8284 (OUTLIER) cc_final: 0.7736 (p-90) REVERT: C 92 GLU cc_start: 0.7801 (tp30) cc_final: 0.7584 (tp30) REVERT: C 181 VAL cc_start: 0.8725 (OUTLIER) cc_final: 0.8442 (m) REVERT: C 259 ILE cc_start: 0.9121 (OUTLIER) cc_final: 0.8815 (pp) REVERT: C 267 TRP cc_start: 0.8276 (OUTLIER) cc_final: 0.7316 (p-90) REVERT: 0 66 TYR cc_start: 0.8849 (t80) cc_final: 0.8608 (t80) REVERT: 0 73 TYR cc_start: 0.8563 (m-80) cc_final: 0.8175 (m-80) REVERT: 0 124 GLN cc_start: 0.9146 (tt0) cc_final: 0.8887 (tt0) REVERT: 0 324 ASP cc_start: 0.6948 (OUTLIER) cc_final: 0.6492 (m-30) REVERT: 1 14 ILE cc_start: 0.8429 (pt) cc_final: 0.8113 (mt) REVERT: 1 66 TYR cc_start: 0.8730 (t80) cc_final: 0.8495 (t80) REVERT: 1 218 TRP cc_start: 0.8089 (p-90) cc_final: 0.7397 (p-90) REVERT: 5 38 GLN cc_start: 0.8189 (pm20) cc_final: 0.7938 (pm20) REVERT: 5 66 TYR cc_start: 0.8787 (t80) cc_final: 0.8537 (t80) REVERT: 5 73 TYR cc_start: 0.8622 (m-80) cc_final: 0.8224 (m-80) REVERT: 4 3 PHE cc_start: 0.7552 (OUTLIER) cc_final: 0.7036 (m-80) REVERT: 4 14 ILE cc_start: 0.8432 (pt) cc_final: 0.8100 (mt) REVERT: 4 66 TYR cc_start: 0.8734 (t80) cc_final: 0.8319 (t80) REVERT: 4 218 TRP cc_start: 0.8096 (p-90) cc_final: 0.7344 (p-90) REVERT: 3 66 TYR cc_start: 0.8871 (t80) cc_final: 0.8635 (t80) REVERT: 3 73 TYR cc_start: 0.8576 (m-80) cc_final: 0.8257 (m-80) REVERT: 2 14 ILE cc_start: 0.8693 (pt) cc_final: 0.8287 (mt) REVERT: 2 66 TYR cc_start: 0.8773 (t80) cc_final: 0.8509 (t80) REVERT: 2 73 TYR cc_start: 0.8616 (m-80) cc_final: 0.8209 (m-80) REVERT: G 38 GLN cc_start: 0.8030 (pm20) cc_final: 0.7783 (pm20) REVERT: G 66 TYR cc_start: 0.8805 (t80) cc_final: 0.8515 (t80) REVERT: G 323 ARG cc_start: 0.8198 (ttp-110) cc_final: 0.7730 (ttm110) REVERT: G 367 ASN cc_start: 0.9070 (t0) cc_final: 0.8610 (t0) REVERT: H 66 TYR cc_start: 0.8849 (t80) cc_final: 0.8537 (t80) REVERT: H 94 GLN cc_start: 0.8044 (tm-30) cc_final: 0.7372 (tm-30) REVERT: H 214 GLU cc_start: 0.7518 (tm-30) cc_final: 0.6911 (tm-30) REVERT: H 328 GLN cc_start: 0.7290 (tm-30) cc_final: 0.7014 (tm-30) REVERT: L 323 ARG cc_start: 0.7650 (ttm110) cc_final: 0.7210 (ttm110) REVERT: K 66 TYR cc_start: 0.8865 (t80) cc_final: 0.8575 (t80) REVERT: K 94 GLN cc_start: 0.8061 (tm-30) cc_final: 0.7302 (tm-30) REVERT: K 214 GLU cc_start: 0.7498 (tm-30) cc_final: 0.6886 (tm-30) REVERT: K 328 GLN cc_start: 0.7367 (tm-30) cc_final: 0.7098 (tm-30) REVERT: J 66 TYR cc_start: 0.8799 (t80) cc_final: 0.8496 (t80) REVERT: J 323 ARG cc_start: 0.8186 (ttp-110) cc_final: 0.7790 (ttm110) REVERT: J 367 ASN cc_start: 0.9080 (t0) cc_final: 0.8623 (t0) REVERT: I 222 SER cc_start: 0.9275 (m) cc_final: 0.8958 (p) REVERT: M 66 TYR cc_start: 0.8742 (t80) cc_final: 0.8428 (t80) REVERT: M 73 TYR cc_start: 0.8756 (m-10) cc_final: 0.8411 (m-80) REVERT: M 127 LEU cc_start: 0.9376 (OUTLIER) cc_final: 0.9149 (tp) REVERT: M 182 ASP cc_start: 0.7292 (OUTLIER) cc_final: 0.7079 (t70) REVERT: M 285 ARG cc_start: 0.8448 (ttm-80) cc_final: 0.8205 (mmm-85) REVERT: N 218 TRP cc_start: 0.7943 (p-90) cc_final: 0.7558 (p-90) REVERT: N 367 ASN cc_start: 0.9073 (t0) cc_final: 0.8786 (t0) REVERT: R 51 SER cc_start: 0.9027 (p) cc_final: 0.8730 (t) REVERT: R 127 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.8882 (tp) REVERT: R 214 GLU cc_start: 0.6336 (tp30) cc_final: 0.6083 (mm-30) REVERT: R 318 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.9057 (mp) REVERT: Q 218 TRP cc_start: 0.7945 (p-90) cc_final: 0.7496 (p-90) REVERT: Q 367 ASN cc_start: 0.9081 (t0) cc_final: 0.8798 (t0) REVERT: P 66 TYR cc_start: 0.8730 (t80) cc_final: 0.8433 (t80) REVERT: P 73 TYR cc_start: 0.8704 (m-10) cc_final: 0.8370 (m-80) REVERT: P 151 ARG cc_start: 0.8081 (mtt90) cc_final: 0.7428 (mmt-90) REVERT: P 285 ARG cc_start: 0.8443 (ttm-80) cc_final: 0.8121 (mmm-85) REVERT: P 295 LEU cc_start: 0.8573 (OUTLIER) cc_final: 0.8322 (tt) REVERT: P 373 GLU cc_start: 0.7300 (pt0) cc_final: 0.6971 (pt0) REVERT: O 51 SER cc_start: 0.9019 (p) cc_final: 0.8714 (t) REVERT: O 66 TYR cc_start: 0.8749 (t80) cc_final: 0.8373 (t80) REVERT: O 127 LEU cc_start: 0.9352 (tt) cc_final: 0.8966 (tp) REVERT: a 66 TYR cc_start: 0.8743 (t80) cc_final: 0.8424 (t80) REVERT: a 92 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7645 (tp30) REVERT: a 115 LEU cc_start: 0.8378 (mt) cc_final: 0.7973 (mt) REVERT: a 151 ARG cc_start: 0.8260 (mtt90) cc_final: 0.7519 (mmt180) REVERT: a 267 TRP cc_start: 0.8148 (OUTLIER) cc_final: 0.7047 (p-90) REVERT: a 291 MET cc_start: 0.8857 (mtm) cc_final: 0.8577 (mtp) REVERT: a 318 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8970 (mp) REVERT: b 66 TYR cc_start: 0.8723 (t80) cc_final: 0.8522 (t80) REVERT: b 112 GLN cc_start: 0.8446 (OUTLIER) cc_final: 0.7815 (mp10) REVERT: b 214 GLU cc_start: 0.7430 (tm-30) cc_final: 0.7184 (tm-30) REVERT: b 267 TRP cc_start: 0.8080 (OUTLIER) cc_final: 0.6860 (p-90) REVERT: f 66 TYR cc_start: 0.8787 (t80) cc_final: 0.8459 (t80) REVERT: f 127 LEU cc_start: 0.9423 (tp) cc_final: 0.9216 (tp) REVERT: f 151 ARG cc_start: 0.8229 (mtt90) cc_final: 0.7697 (mmt-90) REVERT: f 180 MET cc_start: 0.7935 (ttm) cc_final: 0.7651 (ttm) REVERT: f 214 GLU cc_start: 0.7347 (tm-30) cc_final: 0.7103 (tm-30) REVERT: e 112 GLN cc_start: 0.8430 (OUTLIER) cc_final: 0.7791 (mp10) REVERT: e 254 ASN cc_start: 0.8299 (m-40) cc_final: 0.8094 (m-40) REVERT: e 267 TRP cc_start: 0.8108 (OUTLIER) cc_final: 0.6862 (p-90) REVERT: d 66 TYR cc_start: 0.8750 (t80) cc_final: 0.8397 (t80) REVERT: d 73 TYR cc_start: 0.8635 (m-10) cc_final: 0.8427 (m-10) REVERT: d 92 GLU cc_start: 0.8215 (mt-10) cc_final: 0.7653 (tp30) REVERT: d 115 LEU cc_start: 0.8410 (mt) cc_final: 0.7963 (mt) REVERT: d 214 GLU cc_start: 0.7394 (tm-30) cc_final: 0.7129 (tm-30) REVERT: d 267 TRP cc_start: 0.8157 (OUTLIER) cc_final: 0.7040 (p-90) REVERT: d 318 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8976 (mp) REVERT: c 66 TYR cc_start: 0.8708 (t80) cc_final: 0.8375 (t80) REVERT: c 127 LEU cc_start: 0.9441 (tp) cc_final: 0.9225 (tp) REVERT: c 151 ARG cc_start: 0.8226 (mtt90) cc_final: 0.7703 (mmt-90) REVERT: c 180 MET cc_start: 0.7975 (ttm) cc_final: 0.7702 (ttm) REVERT: c 214 GLU cc_start: 0.7418 (tm-30) cc_final: 0.7181 (tm-30) REVERT: g 73 TYR cc_start: 0.8574 (m-80) cc_final: 0.8018 (m-80) REVERT: h 66 TYR cc_start: 0.8791 (t80) cc_final: 0.8590 (t80) REVERT: h 300 TRP cc_start: 0.8744 (p-90) cc_final: 0.8165 (p-90) REVERT: l 38 GLN cc_start: 0.8072 (pm20) cc_final: 0.7837 (pm20) REVERT: l 66 TYR cc_start: 0.8763 (t80) cc_final: 0.8343 (t80) REVERT: l 127 LEU cc_start: 0.9408 (tt) cc_final: 0.9054 (tp) REVERT: l 214 GLU cc_start: 0.6525 (tp30) cc_final: 0.6130 (mm-30) REVERT: k 73 TYR cc_start: 0.8583 (m-80) cc_final: 0.8143 (m-80) REVERT: k 163 ASP cc_start: 0.7372 (m-30) cc_final: 0.7141 (t0) REVERT: k 214 GLU cc_start: 0.6597 (tp30) cc_final: 0.6266 (mm-30) REVERT: k 300 TRP cc_start: 0.8710 (p-90) cc_final: 0.8103 (p-90) REVERT: j 73 TYR cc_start: 0.8605 (m-80) cc_final: 0.8054 (m-80) REVERT: j 180 MET cc_start: 0.7821 (OUTLIER) cc_final: 0.7611 (ttm) REVERT: i 38 GLN cc_start: 0.8069 (pm20) cc_final: 0.7829 (pm20) REVERT: i 66 TYR cc_start: 0.8760 (t80) cc_final: 0.8379 (t80) REVERT: i 94 GLN cc_start: 0.8483 (tm-30) cc_final: 0.8216 (tm-30) REVERT: i 127 LEU cc_start: 0.9398 (tt) cc_final: 0.9055 (tp) REVERT: i 214 GLU cc_start: 0.6616 (tp30) cc_final: 0.6209 (mm-30) outliers start: 721 outliers final: 534 residues processed: 2203 average time/residue: 0.8920 time to fit residues: 3464.1222 Evaluate side-chains 2070 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 1510 time to evaluate : 8.307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 81 VAL Chi-restraints excluded: chain A residue 137 GLN Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 175 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 193 ASN Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 TRP Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 137 GLN Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 267 TRP Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 324 ASP Chi-restraints excluded: chain B residue 373 GLU Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 220 SER Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 182 ASP Chi-restraints excluded: chain E residue 207 LEU Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 267 TRP Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 373 GLU Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 81 VAL Chi-restraints excluded: chain D residue 137 GLN Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 182 ASP Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 193 ASN Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 TRP Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 81 VAL Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 182 ASP Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 373 GLU Chi-restraints excluded: chain 0 residue 3 PHE Chi-restraints excluded: chain 0 residue 7 VAL Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 61 ILE Chi-restraints excluded: chain 0 residue 137 GLN Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 181 VAL Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 303 ASP Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 0 residue 377 GLN Chi-restraints excluded: chain 1 residue 3 PHE Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 10 THR Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 222 SER Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 342 LEU Chi-restraints excluded: chain 1 residue 377 GLN Chi-restraints excluded: chain 5 residue 2 SER Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 257 THR Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 267 TRP Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 377 GLN Chi-restraints excluded: chain 4 residue 3 PHE Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 10 THR Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 175 SER Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 222 SER Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 4 residue 377 GLN Chi-restraints excluded: chain 3 residue 3 PHE Chi-restraints excluded: chain 3 residue 7 VAL Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 51 SER Chi-restraints excluded: chain 3 residue 61 ILE Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 180 MET Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 182 ASP Chi-restraints excluded: chain 3 residue 226 ILE Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 303 ASP Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 377 GLN Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 2 SER Chi-restraints excluded: chain 2 residue 10 THR Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 63 SER Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 175 SER Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 267 TRP Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 324 ASP Chi-restraints excluded: chain 2 residue 377 GLN Chi-restraints excluded: chain G residue 3 PHE Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 157 ASP Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 61 ILE Chi-restraints excluded: chain H residue 81 VAL Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 243 GLU Chi-restraints excluded: chain H residue 244 THR Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 342 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 50 THR Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 153 ILE Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 207 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 137 GLN Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 222 SER Chi-restraints excluded: chain K residue 243 GLU Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 295 LEU Chi-restraints excluded: chain J residue 3 PHE Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 51 SER Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 207 LEU Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 236 VAL Chi-restraints excluded: chain I residue 243 GLU Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 128 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 243 GLU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 244 THR Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain N residue 373 GLU Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 29 LEU Chi-restraints excluded: chain R residue 44 ASN Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 LEU Chi-restraints excluded: chain R residue 137 GLN Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 222 SER Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 318 LEU Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 137 GLN Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 175 SER Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 222 SER Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 373 GLU Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 127 LEU Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain P residue 295 LEU Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 116 ASP Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain a residue 3 PHE Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 51 SER Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 182 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 237 GLU Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain a residue 342 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain a residue 373 GLU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 112 GLN Chi-restraints excluded: chain b residue 116 ASP Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 182 ASP Chi-restraints excluded: chain b residue 222 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 32 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 156 LEU Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 267 TRP Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 50 THR Chi-restraints excluded: chain e residue 112 GLN Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 180 MET Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 182 ASP Chi-restraints excluded: chain e residue 222 SER Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 81 VAL Chi-restraints excluded: chain d residue 90 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 237 GLU Chi-restraints excluded: chain d residue 257 THR Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain d residue 373 GLU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 102 ILE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 50 THR Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 153 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 207 LEU Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 244 THR Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 267 TRP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 303 ASP Chi-restraints excluded: chain g residue 318 LEU Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain h residue 3 PHE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 50 THR Chi-restraints excluded: chain h residue 90 THR Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 240 ASP Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 257 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 267 TRP Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain h residue 303 ASP Chi-restraints excluded: chain l residue 50 THR Chi-restraints excluded: chain l residue 61 ILE Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 175 SER Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 267 TRP Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 373 GLU Chi-restraints excluded: chain k residue 3 PHE Chi-restraints excluded: chain k residue 7 VAL Chi-restraints excluded: chain k residue 32 VAL Chi-restraints excluded: chain k residue 50 THR Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 240 ASP Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 244 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 303 ASP Chi-restraints excluded: chain j residue 3 PHE Chi-restraints excluded: chain j residue 9 VAL Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 180 MET Chi-restraints excluded: chain j residue 207 LEU Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 267 TRP Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain j residue 303 ASP Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 257 THR Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 315 THR Chi-restraints excluded: chain i residue 318 LEU Chi-restraints excluded: chain i residue 373 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 444 optimal weight: 20.0000 chunk 1190 optimal weight: 2.9990 chunk 261 optimal weight: 4.9990 chunk 776 optimal weight: 0.9990 chunk 326 optimal weight: 9.9990 chunk 1323 optimal weight: 10.0000 chunk 1098 optimal weight: 7.9990 chunk 612 optimal weight: 6.9990 chunk 110 optimal weight: 9.9990 chunk 437 optimal weight: 0.8980 chunk 694 optimal weight: 20.0000 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 137 GLN F 172 ASN ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 137 GLN C 172 ASN ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 94 GLN 5 133 HIS ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 133 HIS ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 347 GLN ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 133 HIS ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 133 HIS ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 193 ASN ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 44 ASN ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 133 HIS ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 137 GLN a 160 ASN b 137 GLN ** b 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 137 GLN ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN d 327 ASN ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 44 ASN ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 254 ASN i 44 ASN i 112 GLN ** i 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 moved from start: 0.4522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 105912 Z= 0.205 Angle : 0.566 7.247 144360 Z= 0.294 Chirality : 0.041 0.249 16524 Planarity : 0.004 0.056 18936 Dihedral : 5.385 59.939 14871 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 13.06 Ramachandran Plot: Outliers : 0.85 % Allowed : 8.65 % Favored : 90.49 % Rotamer: Outliers : 6.15 % Allowed : 18.22 % Favored : 75.63 % 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: -2.04 (0.07), residues: 13716 helix: -0.34 (0.07), residues: 5112 sheet: -3.69 (0.10), residues: 1800 loop : -1.40 (0.08), residues: 6804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 188 HIS 0.005 0.001 HIS k 298 PHE 0.010 0.001 PHE K 3 TYR 0.022 0.001 TYR g 215 ARG 0.008 0.000 ARG D 234 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2417 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 655 poor density : 1762 time to evaluate : 8.583 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 9 VAL cc_start: 0.8943 (t) cc_final: 0.8705 (t) REVERT: A 127 LEU cc_start: 0.9250 (tt) cc_final: 0.9049 (tp) REVERT: A 188 TRP cc_start: 0.7464 (t60) cc_final: 0.7186 (t-100) REVERT: B 66 TYR cc_start: 0.8784 (t80) cc_final: 0.8392 (t80) REVERT: B 180 MET cc_start: 0.8715 (ttp) cc_final: 0.8362 (ttp) REVERT: B 207 LEU cc_start: 0.9262 (OUTLIER) cc_final: 0.8886 (tp) REVERT: B 339 ASP cc_start: 0.7186 (t0) cc_final: 0.6771 (p0) REVERT: B 367 ASN cc_start: 0.9014 (t0) cc_final: 0.8790 (t0) REVERT: F 92 GLU cc_start: 0.7842 (tp30) cc_final: 0.7541 (tp30) REVERT: F 143 MET cc_start: 0.8338 (ttt) cc_final: 0.7836 (ttt) REVERT: F 181 VAL cc_start: 0.8794 (OUTLIER) cc_final: 0.8555 (m) REVERT: F 259 ILE cc_start: 0.9111 (OUTLIER) cc_final: 0.8838 (pp) REVERT: F 267 TRP cc_start: 0.8213 (OUTLIER) cc_final: 0.7345 (p-90) REVERT: E 66 TYR cc_start: 0.8751 (t80) cc_final: 0.8378 (t80) REVERT: E 112 GLN cc_start: 0.8300 (OUTLIER) cc_final: 0.8007 (tp40) REVERT: E 339 ASP cc_start: 0.7120 (t0) cc_final: 0.6810 (p0) REVERT: E 367 ASN cc_start: 0.9043 (t0) cc_final: 0.8837 (t0) REVERT: D 14 ILE cc_start: 0.8208 (pt) cc_final: 0.7637 (mt) REVERT: D 127 LEU cc_start: 0.9258 (tt) cc_final: 0.9057 (tp) REVERT: D 188 TRP cc_start: 0.7472 (t60) cc_final: 0.7188 (t-100) REVERT: D 267 TRP cc_start: 0.8237 (OUTLIER) cc_final: 0.7695 (p-90) REVERT: C 92 GLU cc_start: 0.7725 (tp30) cc_final: 0.7486 (tp30) REVERT: C 143 MET cc_start: 0.8331 (ttt) cc_final: 0.7810 (ttt) REVERT: C 181 VAL cc_start: 0.8743 (OUTLIER) cc_final: 0.8458 (m) REVERT: C 259 ILE cc_start: 0.9110 (OUTLIER) cc_final: 0.8808 (pp) REVERT: C 267 TRP cc_start: 0.8256 (OUTLIER) cc_final: 0.7309 (p-90) REVERT: 0 66 TYR cc_start: 0.8807 (t80) cc_final: 0.8572 (t80) REVERT: 0 73 TYR cc_start: 0.8481 (m-80) cc_final: 0.8105 (m-80) REVERT: 0 324 ASP cc_start: 0.6826 (OUTLIER) cc_final: 0.6349 (m-30) REVERT: 0 373 GLU cc_start: 0.7542 (pp20) cc_final: 0.7296 (pp20) REVERT: 1 3 PHE cc_start: 0.7406 (OUTLIER) cc_final: 0.6935 (m-80) REVERT: 1 14 ILE cc_start: 0.8348 (pt) cc_final: 0.8050 (mt) REVERT: 1 66 TYR cc_start: 0.8702 (t80) cc_final: 0.8478 (t80) REVERT: 1 94 GLN cc_start: 0.8426 (tp40) cc_final: 0.7793 (tp40) REVERT: 1 218 TRP cc_start: 0.8066 (p-90) cc_final: 0.7312 (p-90) REVERT: 1 285 ARG cc_start: 0.7513 (ttp80) cc_final: 0.7271 (ttp80) REVERT: 5 38 GLN cc_start: 0.8142 (pm20) cc_final: 0.7936 (pm20) REVERT: 5 66 TYR cc_start: 0.8749 (t80) cc_final: 0.8508 (t80) REVERT: 5 73 TYR cc_start: 0.8505 (m-80) cc_final: 0.8115 (m-80) REVERT: 5 188 TRP cc_start: 0.8338 (t-100) cc_final: 0.7443 (t-100) REVERT: 4 3 PHE cc_start: 0.7408 (t80) cc_final: 0.6913 (m-80) REVERT: 4 14 ILE cc_start: 0.8353 (pt) cc_final: 0.8030 (mt) REVERT: 4 66 TYR cc_start: 0.8711 (t80) cc_final: 0.8373 (t80) REVERT: 4 218 TRP cc_start: 0.8059 (p-90) cc_final: 0.7335 (p-90) REVERT: 3 66 TYR cc_start: 0.8835 (t80) cc_final: 0.8595 (t80) REVERT: 3 73 TYR cc_start: 0.8492 (m-80) cc_final: 0.8178 (m-80) REVERT: 2 14 ILE cc_start: 0.8748 (pt) cc_final: 0.8351 (mt) REVERT: 2 66 TYR cc_start: 0.8739 (t80) cc_final: 0.8490 (t80) REVERT: 2 73 TYR cc_start: 0.8506 (m-80) cc_final: 0.8155 (m-80) REVERT: 2 92 GLU cc_start: 0.7888 (tp30) cc_final: 0.7682 (tp30) REVERT: 2 181 VAL cc_start: 0.8911 (OUTLIER) cc_final: 0.8648 (m) REVERT: 2 188 TRP cc_start: 0.8361 (t-100) cc_final: 0.7477 (t-100) REVERT: G 66 TYR cc_start: 0.8762 (t80) cc_final: 0.8465 (t80) REVERT: G 323 ARG cc_start: 0.8169 (ttp-110) cc_final: 0.7722 (ttm110) REVERT: G 367 ASN cc_start: 0.9049 (t0) cc_final: 0.8524 (t0) REVERT: H 66 TYR cc_start: 0.8778 (t80) cc_final: 0.8467 (t80) REVERT: H 94 GLN cc_start: 0.8018 (tm-30) cc_final: 0.7360 (tm-30) REVERT: H 214 GLU cc_start: 0.7364 (tm-30) cc_final: 0.6902 (tm-30) REVERT: H 318 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.9044 (mp) REVERT: H 328 GLN cc_start: 0.7369 (tm-30) cc_final: 0.7061 (tm-30) REVERT: L 73 TYR cc_start: 0.8415 (m-80) cc_final: 0.7748 (m-80) REVERT: L 80 ILE cc_start: 0.8838 (mt) cc_final: 0.8622 (mt) REVERT: K 66 TYR cc_start: 0.8750 (t80) cc_final: 0.8448 (t80) REVERT: K 94 GLN cc_start: 0.8112 (tm-30) cc_final: 0.7284 (tm-30) REVERT: K 214 GLU cc_start: 0.7356 (tm-30) cc_final: 0.6869 (tm-30) REVERT: J 66 TYR cc_start: 0.8747 (t80) cc_final: 0.8413 (t80) REVERT: J 115 LEU cc_start: 0.8424 (mt) cc_final: 0.8150 (mt) REVERT: J 323 ARG cc_start: 0.8187 (ttp-110) cc_final: 0.7774 (ttm110) REVERT: J 367 ASN cc_start: 0.9035 (t0) cc_final: 0.8527 (t0) REVERT: I 222 SER cc_start: 0.9216 (m) cc_final: 0.8867 (p) REVERT: M 3 PHE cc_start: 0.7456 (OUTLIER) cc_final: 0.6883 (m-80) REVERT: M 66 TYR cc_start: 0.8724 (t80) cc_final: 0.8432 (t80) REVERT: M 73 TYR cc_start: 0.8660 (m-10) cc_final: 0.8308 (m-80) REVERT: M 127 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.9046 (tp) REVERT: M 214 GLU cc_start: 0.6397 (tp30) cc_final: 0.6123 (mm-30) REVERT: M 285 ARG cc_start: 0.8388 (ttm-80) cc_final: 0.8170 (mmm-85) REVERT: M 367 ASN cc_start: 0.9019 (t0) cc_final: 0.8748 (t0) REVERT: N 127 LEU cc_start: 0.9419 (tt) cc_final: 0.8991 (tp) REVERT: N 367 ASN cc_start: 0.9003 (t0) cc_final: 0.8759 (t0) REVERT: R 14 ILE cc_start: 0.8509 (pt) cc_final: 0.7936 (mt) REVERT: R 51 SER cc_start: 0.8895 (p) cc_final: 0.8603 (t) REVERT: R 66 TYR cc_start: 0.8515 (t80) cc_final: 0.8273 (t80) REVERT: R 127 LEU cc_start: 0.9149 (OUTLIER) cc_final: 0.8799 (tp) REVERT: R 318 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9007 (mp) REVERT: R 367 ASN cc_start: 0.9006 (t0) cc_final: 0.8563 (t0) REVERT: Q 127 LEU cc_start: 0.9398 (tt) cc_final: 0.8955 (tp) REVERT: Q 315 THR cc_start: 0.8860 (m) cc_final: 0.8631 (t) REVERT: Q 367 ASN cc_start: 0.9020 (t0) cc_final: 0.8763 (t0) REVERT: P 3 PHE cc_start: 0.7574 (OUTLIER) cc_final: 0.7025 (m-80) REVERT: P 66 TYR cc_start: 0.8702 (t80) cc_final: 0.8422 (t80) REVERT: P 73 TYR cc_start: 0.8662 (m-10) cc_final: 0.8259 (m-80) REVERT: P 127 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9029 (tp) REVERT: P 151 ARG cc_start: 0.7995 (mtt90) cc_final: 0.7420 (mmt-90) REVERT: P 214 GLU cc_start: 0.6388 (tp30) cc_final: 0.6094 (mm-30) REVERT: P 285 ARG cc_start: 0.8376 (ttm-80) cc_final: 0.8176 (mmm-85) REVERT: P 323 ARG cc_start: 0.7957 (ttm110) cc_final: 0.7598 (ttm110) REVERT: P 367 ASN cc_start: 0.9003 (t0) cc_final: 0.8738 (t0) REVERT: O 51 SER cc_start: 0.8889 (p) cc_final: 0.8626 (t) REVERT: O 66 TYR cc_start: 0.8706 (t80) cc_final: 0.8407 (t80) REVERT: O 118 LYS cc_start: 0.9079 (tptm) cc_final: 0.8638 (tptp) REVERT: O 127 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.8883 (tp) REVERT: O 367 ASN cc_start: 0.9021 (t0) cc_final: 0.8575 (t0) REVERT: a 66 TYR cc_start: 0.8684 (t80) cc_final: 0.8356 (t80) REVERT: a 92 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7631 (tp30) REVERT: a 151 ARG cc_start: 0.8263 (mtt90) cc_final: 0.7538 (mmt180) REVERT: a 267 TRP cc_start: 0.8137 (OUTLIER) cc_final: 0.7007 (p-90) REVERT: a 285 ARG cc_start: 0.7571 (ttp80) cc_final: 0.7282 (ttp80) REVERT: a 291 MET cc_start: 0.8830 (mtm) cc_final: 0.8542 (mtp) REVERT: a 318 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8924 (mp) REVERT: a 367 ASN cc_start: 0.8951 (t0) cc_final: 0.8443 (t0) REVERT: b 112 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.7868 (mp10) REVERT: b 214 GLU cc_start: 0.7362 (tm-30) cc_final: 0.7128 (tm-30) REVERT: b 267 TRP cc_start: 0.8022 (OUTLIER) cc_final: 0.6821 (p-90) REVERT: f 66 TYR cc_start: 0.8674 (t80) cc_final: 0.8349 (t80) REVERT: f 112 GLN cc_start: 0.8450 (OUTLIER) cc_final: 0.8034 (mp10) REVERT: f 151 ARG cc_start: 0.8214 (mtt90) cc_final: 0.7669 (mmt-90) REVERT: f 180 MET cc_start: 0.7883 (ttm) cc_final: 0.7626 (ttm) REVERT: e 112 GLN cc_start: 0.8412 (OUTLIER) cc_final: 0.7820 (mp10) REVERT: e 267 TRP cc_start: 0.8072 (OUTLIER) cc_final: 0.6805 (p-90) REVERT: d 66 TYR cc_start: 0.8668 (t80) cc_final: 0.8331 (t80) REVERT: d 73 TYR cc_start: 0.8608 (m-10) cc_final: 0.8382 (m-10) REVERT: d 92 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7633 (tp30) REVERT: d 214 GLU cc_start: 0.7244 (tm-30) cc_final: 0.7008 (tm-30) REVERT: d 267 TRP cc_start: 0.8102 (OUTLIER) cc_final: 0.6984 (p-90) REVERT: d 318 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8911 (mp) REVERT: d 367 ASN cc_start: 0.8961 (t0) cc_final: 0.8456 (t0) REVERT: c 66 TYR cc_start: 0.8663 (t80) cc_final: 0.8316 (t80) REVERT: c 151 ARG cc_start: 0.8237 (mtt90) cc_final: 0.7667 (mmt-90) REVERT: c 180 MET cc_start: 0.7933 (ttm) cc_final: 0.7659 (ttm) REVERT: g 73 TYR cc_start: 0.8502 (m-80) cc_final: 0.7829 (m-80) REVERT: h 73 TYR cc_start: 0.8527 (m-80) cc_final: 0.8078 (m-80) REVERT: h 94 GLN cc_start: 0.8194 (tm-30) cc_final: 0.7705 (tm-30) REVERT: h 143 MET cc_start: 0.8097 (mtp) cc_final: 0.7593 (ttt) REVERT: h 163 ASP cc_start: 0.7331 (m-30) cc_final: 0.6995 (t0) REVERT: h 285 ARG cc_start: 0.7342 (ttp80) cc_final: 0.6843 (ttp80) REVERT: h 300 TRP cc_start: 0.8712 (p-90) cc_final: 0.8095 (p-90) REVERT: h 367 ASN cc_start: 0.9047 (t0) cc_final: 0.8471 (t0) REVERT: l 38 GLN cc_start: 0.8021 (pm20) cc_final: 0.7794 (pm20) REVERT: l 66 TYR cc_start: 0.8725 (t80) cc_final: 0.8347 (t80) REVERT: l 127 LEU cc_start: 0.9415 (tt) cc_final: 0.9211 (tp) REVERT: l 214 GLU cc_start: 0.6491 (tp30) cc_final: 0.6196 (tp30) REVERT: l 367 ASN cc_start: 0.9098 (t0) cc_final: 0.8592 (t0) REVERT: k 73 TYR cc_start: 0.8513 (m-80) cc_final: 0.8127 (m-80) REVERT: k 214 GLU cc_start: 0.6478 (tp30) cc_final: 0.6005 (mm-30) REVERT: k 300 TRP cc_start: 0.8695 (p-90) cc_final: 0.8078 (p-90) REVERT: j 73 TYR cc_start: 0.8545 (m-80) cc_final: 0.7909 (m-80) REVERT: j 102 ILE cc_start: 0.8265 (tp) cc_final: 0.8028 (tp) REVERT: j 180 MET cc_start: 0.7789 (ttm) cc_final: 0.7569 (ttm) REVERT: i 38 GLN cc_start: 0.8096 (pm20) cc_final: 0.7852 (pm20) REVERT: i 66 TYR cc_start: 0.8746 (t80) cc_final: 0.8392 (t80) REVERT: i 214 GLU cc_start: 0.6595 (tp30) cc_final: 0.6167 (mm-30) REVERT: i 367 ASN cc_start: 0.9107 (t0) cc_final: 0.8588 (t0) outliers start: 655 outliers final: 506 residues processed: 2266 average time/residue: 0.8988 time to fit residues: 3588.2598 Evaluate side-chains 2138 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 535 poor density : 1603 time to evaluate : 8.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 81 VAL Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 220 SER Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 112 GLN Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 182 ASP Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 GLU Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 81 VAL Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 182 ASP Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 TRP Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 182 ASP Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 373 GLU Chi-restraints excluded: chain 0 residue 3 PHE Chi-restraints excluded: chain 0 residue 7 VAL Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 137 GLN Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 303 ASP Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 0 residue 377 GLN Chi-restraints excluded: chain 1 residue 3 PHE Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 10 THR Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 61 ILE Chi-restraints excluded: chain 1 residue 175 SER Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 222 SER Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 303 ASP Chi-restraints excluded: chain 1 residue 342 LEU Chi-restraints excluded: chain 5 residue 2 SER Chi-restraints excluded: chain 5 residue 10 THR Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 257 THR Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 267 TRP Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 318 LEU Chi-restraints excluded: chain 5 residue 377 GLN Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 61 ILE Chi-restraints excluded: chain 4 residue 175 SER Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 222 SER Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 303 ASP Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 4 residue 342 LEU Chi-restraints excluded: chain 3 residue 3 PHE Chi-restraints excluded: chain 3 residue 7 VAL Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 51 SER Chi-restraints excluded: chain 3 residue 61 ILE Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 180 MET Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 182 ASP Chi-restraints excluded: chain 3 residue 226 ILE Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 267 TRP Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 325 LEU Chi-restraints excluded: chain 3 residue 377 GLN Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 2 SER Chi-restraints excluded: chain 2 residue 10 THR Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 175 SER Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 267 TRP Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 318 LEU Chi-restraints excluded: chain G residue 3 PHE Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 61 ILE Chi-restraints excluded: chain G residue 98 VAL Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 81 VAL Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 243 GLU Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain H residue 342 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 153 ILE Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 207 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain K residue 61 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 137 GLN Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 222 SER Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain J residue 3 PHE Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 207 LEU Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 236 VAL Chi-restraints excluded: chain I residue 243 GLU Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain M residue 3 PHE Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 29 LEU Chi-restraints excluded: chain M residue 61 ILE Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 153 ILE Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain N residue 373 GLU Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 44 ASN Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 LEU Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 222 SER Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 318 LEU Chi-restraints excluded: chain Q residue 3 PHE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 116 ASP Chi-restraints excluded: chain Q residue 137 GLN Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 175 SER Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 222 SER Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 373 GLU Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 127 LEU Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 61 ILE Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain a residue 3 PHE Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 51 SER Chi-restraints excluded: chain a residue 61 ILE Chi-restraints excluded: chain a residue 137 GLN Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 112 GLN Chi-restraints excluded: chain b residue 116 ASP Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 182 ASP Chi-restraints excluded: chain b residue 222 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 257 THR Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 32 VAL Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 112 GLN Chi-restraints excluded: chain f residue 156 LEU Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 222 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 267 TRP Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 9 VAL Chi-restraints excluded: chain e residue 112 GLN Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 182 ASP Chi-restraints excluded: chain e residue 222 SER Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 295 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 61 ILE Chi-restraints excluded: chain d residue 81 VAL Chi-restraints excluded: chain d residue 137 GLN Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain d residue 342 LEU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 102 ILE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 222 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 257 THR Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 153 ILE Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 244 THR Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 267 TRP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 303 ASP Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain h residue 3 PHE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 90 THR Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 240 ASP Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain h residue 303 ASP Chi-restraints excluded: chain l residue 3 PHE Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 373 GLU Chi-restraints excluded: chain k residue 3 PHE Chi-restraints excluded: chain k residue 7 VAL Chi-restraints excluded: chain k residue 32 VAL Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 240 ASP Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 257 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 303 ASP Chi-restraints excluded: chain j residue 3 PHE Chi-restraints excluded: chain j residue 9 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 207 LEU Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 267 TRP Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain j residue 303 ASP Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 257 THR Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 315 THR Chi-restraints excluded: chain i residue 318 LEU Chi-restraints excluded: chain i residue 373 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1276 optimal weight: 7.9990 chunk 149 optimal weight: 7.9990 chunk 754 optimal weight: 5.9990 chunk 966 optimal weight: 20.0000 chunk 748 optimal weight: 20.0000 chunk 1114 optimal weight: 7.9990 chunk 739 optimal weight: 0.9990 chunk 1318 optimal weight: 20.0000 chunk 825 optimal weight: 20.0000 chunk 803 optimal weight: 20.0000 chunk 608 optimal weight: 0.7980 overall best weight: 4.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 137 GLN A 172 ASN B 137 GLN B 172 ASN ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 137 GLN D 172 ASN ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 94 GLN ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 44 ASN ** G 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 254 ASN ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 347 GLN ** L 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 350 GLN ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 347 GLN ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 254 ASN ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 193 ASN ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 44 ASN ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 124 GLN b 137 GLN b 327 ASN ** f 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 44 ASN ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 254 ASN i 44 ASN ** i 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8201 moved from start: 0.4629 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 105912 Z= 0.257 Angle : 0.588 7.566 144360 Z= 0.306 Chirality : 0.042 0.175 16524 Planarity : 0.004 0.048 18936 Dihedral : 5.508 59.949 14871 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 13.77 Ramachandran Plot: Outliers : 0.91 % Allowed : 9.49 % Favored : 89.60 % Rotamer: Outliers : 6.61 % Allowed : 18.08 % Favored : 75.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.98 (0.07), residues: 13716 helix: -0.34 (0.07), residues: 5112 sheet: -3.47 (0.11), residues: 1584 loop : -1.46 (0.07), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP C 188 HIS 0.005 0.001 HIS k 298 PHE 0.022 0.001 PHE F 334 TYR 0.027 0.002 TYR a 215 ARG 0.008 0.000 ARG 3 323 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2313 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 704 poor density : 1609 time to evaluate : 8.341 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 9 VAL cc_start: 0.8977 (t) cc_final: 0.8693 (t) REVERT: A 188 TRP cc_start: 0.7090 (t60) cc_final: 0.6802 (t-100) REVERT: A 267 TRP cc_start: 0.8248 (OUTLIER) cc_final: 0.7697 (p-90) REVERT: B 66 TYR cc_start: 0.8810 (t80) cc_final: 0.8433 (t80) REVERT: B 207 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8896 (tp) REVERT: F 92 GLU cc_start: 0.7824 (tp30) cc_final: 0.7557 (tp30) REVERT: F 181 VAL cc_start: 0.8787 (OUTLIER) cc_final: 0.8544 (m) REVERT: F 259 ILE cc_start: 0.9141 (OUTLIER) cc_final: 0.8848 (pp) REVERT: F 267 TRP cc_start: 0.8247 (OUTLIER) cc_final: 0.7361 (p-90) REVERT: E 66 TYR cc_start: 0.8771 (t80) cc_final: 0.8404 (t80) REVERT: E 94 GLN cc_start: 0.8491 (tp40) cc_final: 0.7798 (tp40) REVERT: E 112 GLN cc_start: 0.8356 (OUTLIER) cc_final: 0.7999 (tp40) REVERT: E 207 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8889 (tp) REVERT: E 367 ASN cc_start: 0.9065 (t0) cc_final: 0.8844 (t0) REVERT: D 9 VAL cc_start: 0.9041 (OUTLIER) cc_final: 0.8813 (t) REVERT: D 14 ILE cc_start: 0.8233 (pt) cc_final: 0.7705 (mt) REVERT: D 127 LEU cc_start: 0.9273 (tt) cc_final: 0.9067 (tp) REVERT: D 188 TRP cc_start: 0.7088 (t60) cc_final: 0.6795 (t-100) REVERT: D 267 TRP cc_start: 0.8255 (OUTLIER) cc_final: 0.7697 (p-90) REVERT: C 92 GLU cc_start: 0.7750 (tp30) cc_final: 0.7499 (tp30) REVERT: C 94 GLN cc_start: 0.7862 (tm-30) cc_final: 0.7645 (tm-30) REVERT: C 181 VAL cc_start: 0.8756 (OUTLIER) cc_final: 0.8495 (m) REVERT: C 259 ILE cc_start: 0.9138 (OUTLIER) cc_final: 0.8857 (pp) REVERT: C 267 TRP cc_start: 0.8281 (OUTLIER) cc_final: 0.7383 (p-90) REVERT: 0 66 TYR cc_start: 0.8853 (t80) cc_final: 0.8617 (t80) REVERT: 0 73 TYR cc_start: 0.8472 (m-80) cc_final: 0.8118 (m-80) REVERT: 0 324 ASP cc_start: 0.6831 (OUTLIER) cc_final: 0.6328 (m-30) REVERT: 0 373 GLU cc_start: 0.7626 (pp20) cc_final: 0.7404 (pp20) REVERT: 1 3 PHE cc_start: 0.7485 (OUTLIER) cc_final: 0.7017 (m-80) REVERT: 1 14 ILE cc_start: 0.8482 (pt) cc_final: 0.8149 (mt) REVERT: 1 66 TYR cc_start: 0.8742 (t80) cc_final: 0.8400 (t80) REVERT: 1 218 TRP cc_start: 0.8146 (p-90) cc_final: 0.7454 (p-90) REVERT: 5 66 TYR cc_start: 0.8764 (t80) cc_final: 0.8532 (t80) REVERT: 5 73 TYR cc_start: 0.8526 (m-80) cc_final: 0.8181 (m-80) REVERT: 5 188 TRP cc_start: 0.8352 (t-100) cc_final: 0.7436 (t-100) REVERT: 4 3 PHE cc_start: 0.7500 (OUTLIER) cc_final: 0.7002 (m-80) REVERT: 4 14 ILE cc_start: 0.8475 (pt) cc_final: 0.8137 (mt) REVERT: 4 66 TYR cc_start: 0.8783 (t80) cc_final: 0.8386 (t80) REVERT: 4 218 TRP cc_start: 0.8092 (p-90) cc_final: 0.7279 (p-90) REVERT: 3 66 TYR cc_start: 0.8865 (t80) cc_final: 0.8636 (t80) REVERT: 3 73 TYR cc_start: 0.8529 (m-80) cc_final: 0.8232 (m-80) REVERT: 2 14 ILE cc_start: 0.8749 (pt) cc_final: 0.8305 (mt) REVERT: 2 66 TYR cc_start: 0.8743 (t80) cc_final: 0.8503 (t80) REVERT: 2 73 TYR cc_start: 0.8541 (m-80) cc_final: 0.8210 (m-80) REVERT: 2 188 TRP cc_start: 0.8380 (t-100) cc_final: 0.7510 (t-100) REVERT: G 66 TYR cc_start: 0.8791 (t80) cc_final: 0.8479 (t80) REVERT: G 323 ARG cc_start: 0.8171 (ttp-110) cc_final: 0.7734 (ttm110) REVERT: G 367 ASN cc_start: 0.9068 (t0) cc_final: 0.8504 (t0) REVERT: H 66 TYR cc_start: 0.8802 (t80) cc_final: 0.8487 (t80) REVERT: H 94 GLN cc_start: 0.8026 (tm-30) cc_final: 0.7330 (tm-30) REVERT: H 214 GLU cc_start: 0.7382 (tm-30) cc_final: 0.6998 (tm-30) REVERT: H 318 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9060 (mp) REVERT: H 328 GLN cc_start: 0.7280 (tm-30) cc_final: 0.6996 (tm-30) REVERT: K 66 TYR cc_start: 0.8787 (t80) cc_final: 0.8478 (t80) REVERT: K 214 GLU cc_start: 0.7343 (tm-30) cc_final: 0.6945 (tm-30) REVERT: J 66 TYR cc_start: 0.8793 (t80) cc_final: 0.8484 (t80) REVERT: J 323 ARG cc_start: 0.8211 (ttp-110) cc_final: 0.7771 (ttm110) REVERT: J 367 ASN cc_start: 0.9085 (t0) cc_final: 0.8549 (t0) REVERT: I 73 TYR cc_start: 0.8421 (m-80) cc_final: 0.7942 (m-80) REVERT: I 222 SER cc_start: 0.9255 (m) cc_final: 0.8930 (p) REVERT: M 3 PHE cc_start: 0.7522 (OUTLIER) cc_final: 0.6957 (m-80) REVERT: M 66 TYR cc_start: 0.8737 (t80) cc_final: 0.8437 (t80) REVERT: M 73 TYR cc_start: 0.8662 (m-10) cc_final: 0.8295 (m-80) REVERT: M 127 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.9068 (tp) REVERT: M 151 ARG cc_start: 0.8003 (mtt90) cc_final: 0.7419 (mmt-90) REVERT: M 285 ARG cc_start: 0.8428 (ttm-80) cc_final: 0.8204 (mmm-85) REVERT: N 66 TYR cc_start: 0.8541 (t80) cc_final: 0.8262 (t80) REVERT: N 127 LEU cc_start: 0.9418 (OUTLIER) cc_final: 0.9006 (tp) REVERT: N 367 ASN cc_start: 0.9013 (t0) cc_final: 0.8760 (t0) REVERT: R 14 ILE cc_start: 0.8489 (pt) cc_final: 0.7948 (mt) REVERT: R 51 SER cc_start: 0.8906 (p) cc_final: 0.8619 (t) REVERT: R 127 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8885 (tp) REVERT: Q 367 ASN cc_start: 0.9006 (t0) cc_final: 0.8748 (t0) REVERT: P 3 PHE cc_start: 0.7683 (OUTLIER) cc_final: 0.7130 (m-80) REVERT: P 66 TYR cc_start: 0.8736 (t80) cc_final: 0.8440 (t80) REVERT: P 73 TYR cc_start: 0.8678 (m-10) cc_final: 0.8283 (m-80) REVERT: P 127 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9079 (tp) REVERT: P 151 ARG cc_start: 0.7997 (mtt90) cc_final: 0.7411 (mmt-90) REVERT: P 285 ARG cc_start: 0.8472 (ttm-80) cc_final: 0.8205 (mmm-85) REVERT: P 323 ARG cc_start: 0.7954 (ttm110) cc_final: 0.7563 (ttm110) REVERT: P 373 GLU cc_start: 0.7402 (pt0) cc_final: 0.7103 (pt0) REVERT: O 51 SER cc_start: 0.8903 (p) cc_final: 0.8632 (t) REVERT: O 66 TYR cc_start: 0.8743 (t80) cc_final: 0.8448 (t80) REVERT: O 127 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.8911 (tp) REVERT: a 66 TYR cc_start: 0.8718 (t80) cc_final: 0.8389 (t80) REVERT: a 92 GLU cc_start: 0.8202 (mt-10) cc_final: 0.7675 (tp30) REVERT: a 151 ARG cc_start: 0.8239 (mtt90) cc_final: 0.7533 (mmt180) REVERT: a 267 TRP cc_start: 0.8118 (OUTLIER) cc_final: 0.7041 (p-90) REVERT: a 291 MET cc_start: 0.8866 (mtm) cc_final: 0.8569 (mtp) REVERT: a 318 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8923 (mp) REVERT: a 367 ASN cc_start: 0.8966 (t0) cc_final: 0.8460 (t0) REVERT: b 112 GLN cc_start: 0.8445 (OUTLIER) cc_final: 0.7857 (mp10) REVERT: b 214 GLU cc_start: 0.7429 (tm-30) cc_final: 0.7210 (tm-30) REVERT: b 267 TRP cc_start: 0.8038 (OUTLIER) cc_final: 0.6851 (p-90) REVERT: f 66 TYR cc_start: 0.8714 (t80) cc_final: 0.8397 (t80) REVERT: f 151 ARG cc_start: 0.8267 (mtt90) cc_final: 0.7727 (mmt-90) REVERT: f 180 MET cc_start: 0.7915 (ttm) cc_final: 0.7655 (ttm) REVERT: e 112 GLN cc_start: 0.8419 (OUTLIER) cc_final: 0.7813 (mp10) REVERT: e 267 TRP cc_start: 0.8072 (OUTLIER) cc_final: 0.6805 (p-90) REVERT: d 66 TYR cc_start: 0.8721 (t80) cc_final: 0.8381 (t80) REVERT: d 73 TYR cc_start: 0.8676 (m-10) cc_final: 0.8469 (m-10) REVERT: d 92 GLU cc_start: 0.8240 (mt-10) cc_final: 0.7705 (tp30) REVERT: d 214 GLU cc_start: 0.7382 (tm-30) cc_final: 0.7119 (tm-30) REVERT: d 267 TRP cc_start: 0.8078 (OUTLIER) cc_final: 0.7023 (p-90) REVERT: d 318 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8921 (mp) REVERT: d 367 ASN cc_start: 0.8968 (t0) cc_final: 0.8478 (t0) REVERT: c 66 TYR cc_start: 0.8700 (t80) cc_final: 0.8365 (t80) REVERT: c 151 ARG cc_start: 0.8175 (mtt90) cc_final: 0.7686 (mmt-90) REVERT: c 180 MET cc_start: 0.7915 (ttm) cc_final: 0.7686 (ttm) REVERT: g 73 TYR cc_start: 0.8507 (m-80) cc_final: 0.7858 (m-80) REVERT: h 73 TYR cc_start: 0.8581 (m-80) cc_final: 0.8174 (m-80) REVERT: h 300 TRP cc_start: 0.8689 (p-90) cc_final: 0.8104 (p-90) REVERT: l 66 TYR cc_start: 0.8759 (t80) cc_final: 0.8369 (t80) REVERT: l 73 TYR cc_start: 0.8568 (m-80) cc_final: 0.7649 (m-80) REVERT: l 214 GLU cc_start: 0.6685 (tp30) cc_final: 0.6203 (mm-30) REVERT: l 367 ASN cc_start: 0.9083 (t0) cc_final: 0.8571 (t0) REVERT: k 73 TYR cc_start: 0.8567 (m-80) cc_final: 0.8191 (m-80) REVERT: k 163 ASP cc_start: 0.7229 (m-30) cc_final: 0.7021 (t0) REVERT: k 214 GLU cc_start: 0.6589 (tp30) cc_final: 0.6237 (mm-30) REVERT: k 300 TRP cc_start: 0.8655 (p-90) cc_final: 0.8041 (p-90) REVERT: j 73 TYR cc_start: 0.8570 (m-80) cc_final: 0.7940 (m-80) REVERT: j 102 ILE cc_start: 0.8283 (tp) cc_final: 0.8025 (tp) REVERT: j 180 MET cc_start: 0.7874 (OUTLIER) cc_final: 0.7621 (ttm) REVERT: i 38 GLN cc_start: 0.8126 (pm20) cc_final: 0.7883 (pm20) REVERT: i 66 TYR cc_start: 0.8754 (t80) cc_final: 0.8372 (t80) REVERT: i 214 GLU cc_start: 0.6713 (tp30) cc_final: 0.6250 (mm-30) REVERT: i 367 ASN cc_start: 0.9090 (t0) cc_final: 0.8583 (t0) outliers start: 704 outliers final: 571 residues processed: 2164 average time/residue: 0.8639 time to fit residues: 3294.5517 Evaluate side-chains 2168 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 603 poor density : 1565 time to evaluate : 8.271 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 81 VAL Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 175 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 243 GLU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 TRP Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 324 ASP Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 220 SER Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 112 GLN Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 182 ASP Chi-restraints excluded: chain E residue 207 LEU Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 GLU Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 81 VAL Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 182 ASP Chi-restraints excluded: chain D residue 193 ASN Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 TRP Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 182 ASP Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 373 GLU Chi-restraints excluded: chain 0 residue 3 PHE Chi-restraints excluded: chain 0 residue 7 VAL Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 61 ILE Chi-restraints excluded: chain 0 residue 137 GLN Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 303 ASP Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 0 residue 325 LEU Chi-restraints excluded: chain 0 residue 377 GLN Chi-restraints excluded: chain 1 residue 3 PHE Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 61 ILE Chi-restraints excluded: chain 1 residue 175 SER Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 222 SER Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 303 ASP Chi-restraints excluded: chain 1 residue 342 LEU Chi-restraints excluded: chain 5 residue 2 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 61 ILE Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 257 THR Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 267 TRP Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 318 LEU Chi-restraints excluded: chain 5 residue 377 GLN Chi-restraints excluded: chain 4 residue 3 PHE Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 61 ILE Chi-restraints excluded: chain 4 residue 175 SER Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 222 SER Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 303 ASP Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 4 residue 342 LEU Chi-restraints excluded: chain 3 residue 3 PHE Chi-restraints excluded: chain 3 residue 7 VAL Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 51 SER Chi-restraints excluded: chain 3 residue 61 ILE Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 180 MET Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 182 ASP Chi-restraints excluded: chain 3 residue 226 ILE Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 267 TRP Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 325 LEU Chi-restraints excluded: chain 3 residue 377 GLN Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 2 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 61 ILE Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 175 SER Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 267 TRP Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 318 LEU Chi-restraints excluded: chain 2 residue 324 ASP Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 61 ILE Chi-restraints excluded: chain G residue 98 VAL Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 157 ASP Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 61 ILE Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 240 ASP Chi-restraints excluded: chain H residue 243 GLU Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain H residue 342 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 153 ILE Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 207 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 61 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 137 GLN Chi-restraints excluded: chain K residue 148 GLU Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 222 SER Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain J residue 7 VAL Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 207 LEU Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 236 VAL Chi-restraints excluded: chain I residue 243 GLU Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain I residue 373 GLU Chi-restraints excluded: chain M residue 3 PHE Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 29 LEU Chi-restraints excluded: chain M residue 61 ILE Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain N residue 3 PHE Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 127 LEU Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 267 TRP Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 29 LEU Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 LEU Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 222 SER Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain Q residue 3 PHE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 116 ASP Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 175 SER Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 222 SER Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 267 TRP Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 127 LEU Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 61 ILE Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 116 ASP Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain a residue 3 PHE Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 61 ILE Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain a residue 98 VAL Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain a residue 342 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain a residue 373 GLU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 112 GLN Chi-restraints excluded: chain b residue 124 GLN Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 182 ASP Chi-restraints excluded: chain b residue 222 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 32 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 156 LEU Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 182 ASP Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 222 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 257 THR Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 267 TRP Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 9 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 112 GLN Chi-restraints excluded: chain e residue 116 ASP Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 182 ASP Chi-restraints excluded: chain e residue 222 SER Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 295 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain e residue 373 GLU Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 61 ILE Chi-restraints excluded: chain d residue 81 VAL Chi-restraints excluded: chain d residue 90 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 257 THR Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain d residue 342 LEU Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain d residue 373 GLU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 102 ILE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 182 ASP Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 222 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 257 THR Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 153 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 244 THR Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 267 TRP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 373 GLU Chi-restraints excluded: chain h residue 3 PHE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 61 ILE Chi-restraints excluded: chain h residue 90 THR Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 182 ASP Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 240 ASP Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 244 THR Chi-restraints excluded: chain h residue 257 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 267 TRP Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain h residue 303 ASP Chi-restraints excluded: chain l residue 3 PHE Chi-restraints excluded: chain l residue 50 THR Chi-restraints excluded: chain l residue 61 ILE Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 175 SER Chi-restraints excluded: chain l residue 212 ASP Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 267 TRP Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain k residue 3 PHE Chi-restraints excluded: chain k residue 32 VAL Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 182 ASP Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 240 ASP Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 244 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 303 ASP Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain j residue 9 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 129 VAL Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 175 SER Chi-restraints excluded: chain j residue 180 MET Chi-restraints excluded: chain j residue 207 LEU Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 267 TRP Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain j residue 303 ASP Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 257 THR Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 315 THR Chi-restraints excluded: chain i residue 318 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 815 optimal weight: 9.9990 chunk 526 optimal weight: 5.9990 chunk 787 optimal weight: 6.9990 chunk 397 optimal weight: 20.0000 chunk 259 optimal weight: 10.0000 chunk 255 optimal weight: 10.0000 chunk 838 optimal weight: 6.9990 chunk 898 optimal weight: 20.0000 chunk 651 optimal weight: 10.0000 chunk 122 optimal weight: 7.9990 chunk 1036 optimal weight: 6.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 94 GLN ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 223 ASN H 347 GLN ** L 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 94 GLN K 133 HIS ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 44 ASN ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 133 HIS ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 GLN b 124 GLN b 133 HIS b 137 GLN ** f 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 137 GLN ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 44 ASN ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 254 ASN i 44 ASN ** i 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.4768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 105912 Z= 0.350 Angle : 0.645 8.186 144360 Z= 0.336 Chirality : 0.044 0.165 16524 Planarity : 0.004 0.042 18936 Dihedral : 5.870 59.857 14871 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 14.87 Ramachandran Plot: Outliers : 0.98 % Allowed : 10.77 % Favored : 88.25 % Rotamer: Outliers : 6.66 % Allowed : 18.42 % Favored : 74.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.11 (0.07), residues: 13716 helix: -0.49 (0.07), residues: 5112 sheet: -3.63 (0.11), residues: 1620 loop : -1.47 (0.07), residues: 6984 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP C 188 HIS 0.006 0.001 HIS k 298 PHE 0.022 0.002 PHE F 334 TYR 0.022 0.002 TYR a 215 ARG 0.008 0.001 ARG l 323 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2260 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 710 poor density : 1550 time to evaluate : 8.521 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 9 VAL cc_start: 0.8981 (t) cc_final: 0.8682 (t) REVERT: A 188 TRP cc_start: 0.6965 (t60) cc_final: 0.6744 (t-100) REVERT: A 267 TRP cc_start: 0.8296 (OUTLIER) cc_final: 0.7736 (p-90) REVERT: B 66 TYR cc_start: 0.8897 (t80) cc_final: 0.8540 (t80) REVERT: B 207 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8883 (tp) REVERT: F 92 GLU cc_start: 0.7800 (tp30) cc_final: 0.7540 (tp30) REVERT: F 259 ILE cc_start: 0.9188 (OUTLIER) cc_final: 0.8874 (pp) REVERT: F 267 TRP cc_start: 0.8256 (OUTLIER) cc_final: 0.7350 (p-90) REVERT: E 66 TYR cc_start: 0.8884 (t80) cc_final: 0.8546 (t80) REVERT: E 112 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.8039 (tp40) REVERT: E 207 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8904 (tp) REVERT: D 9 VAL cc_start: 0.8981 (OUTLIER) cc_final: 0.8746 (t) REVERT: D 112 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.8218 (tp40) REVERT: D 188 TRP cc_start: 0.6978 (t60) cc_final: 0.6760 (t-100) REVERT: D 267 TRP cc_start: 0.8305 (OUTLIER) cc_final: 0.7813 (p-90) REVERT: C 181 VAL cc_start: 0.8802 (OUTLIER) cc_final: 0.8587 (m) REVERT: C 267 TRP cc_start: 0.8285 (OUTLIER) cc_final: 0.7360 (p-90) REVERT: 0 66 TYR cc_start: 0.8907 (t80) cc_final: 0.8674 (t80) REVERT: 0 73 TYR cc_start: 0.8551 (m-80) cc_final: 0.7401 (m-80) REVERT: 1 66 TYR cc_start: 0.8826 (t80) cc_final: 0.8440 (t80) REVERT: 5 66 TYR cc_start: 0.8800 (t80) cc_final: 0.8566 (t80) REVERT: 5 73 TYR cc_start: 0.8610 (m-80) cc_final: 0.8294 (m-80) REVERT: 5 188 TRP cc_start: 0.8408 (t-100) cc_final: 0.7575 (t-100) REVERT: 4 66 TYR cc_start: 0.8839 (t80) cc_final: 0.8456 (t80) REVERT: 3 66 TYR cc_start: 0.8924 (t80) cc_final: 0.8687 (t80) REVERT: 2 66 TYR cc_start: 0.8772 (t80) cc_final: 0.8538 (t80) REVERT: 2 73 TYR cc_start: 0.8576 (m-80) cc_final: 0.8265 (m-80) REVERT: 2 188 TRP cc_start: 0.8447 (t-100) cc_final: 0.7595 (t-100) REVERT: G 66 TYR cc_start: 0.8820 (t80) cc_final: 0.8522 (t80) REVERT: G 323 ARG cc_start: 0.8192 (ttp-110) cc_final: 0.7762 (ttm110) REVERT: G 367 ASN cc_start: 0.9068 (t0) cc_final: 0.8549 (t0) REVERT: H 66 TYR cc_start: 0.8856 (t80) cc_final: 0.8544 (t80) REVERT: H 94 GLN cc_start: 0.8159 (tm-30) cc_final: 0.7350 (tm-30) REVERT: H 214 GLU cc_start: 0.7508 (tm-30) cc_final: 0.7213 (tm-30) REVERT: H 318 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.9075 (mp) REVERT: H 328 GLN cc_start: 0.7343 (tm-30) cc_final: 0.6942 (tm-30) REVERT: L 73 TYR cc_start: 0.8455 (m-80) cc_final: 0.7967 (m-80) REVERT: K 66 TYR cc_start: 0.8867 (t80) cc_final: 0.8554 (t80) REVERT: K 214 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7156 (tm-30) REVERT: J 66 TYR cc_start: 0.8813 (t80) cc_final: 0.8505 (t80) REVERT: J 323 ARG cc_start: 0.8196 (ttp-110) cc_final: 0.7791 (ttm110) REVERT: J 367 ASN cc_start: 0.9092 (t0) cc_final: 0.8585 (t0) REVERT: I 73 TYR cc_start: 0.8514 (m-80) cc_final: 0.8010 (m-80) REVERT: M 3 PHE cc_start: 0.7810 (OUTLIER) cc_final: 0.7194 (m-80) REVERT: M 66 TYR cc_start: 0.8798 (t80) cc_final: 0.8526 (t80) REVERT: M 73 TYR cc_start: 0.8706 (m-10) cc_final: 0.8357 (m-80) REVERT: M 151 ARG cc_start: 0.8013 (mtt90) cc_final: 0.7451 (mmt-90) REVERT: M 285 ARG cc_start: 0.8485 (ttm-80) cc_final: 0.8155 (mmm-85) REVERT: R 14 ILE cc_start: 0.8520 (pt) cc_final: 0.8000 (mt) REVERT: R 73 TYR cc_start: 0.8844 (m-10) cc_final: 0.8361 (m-80) REVERT: R 127 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8978 (tp) REVERT: P 3 PHE cc_start: 0.7820 (OUTLIER) cc_final: 0.7254 (m-80) REVERT: P 66 TYR cc_start: 0.8787 (t80) cc_final: 0.8535 (t80) REVERT: P 73 TYR cc_start: 0.8693 (m-10) cc_final: 0.8341 (m-80) REVERT: P 137 GLN cc_start: 0.8939 (OUTLIER) cc_final: 0.8555 (tp40) REVERT: P 151 ARG cc_start: 0.8033 (mtt90) cc_final: 0.7478 (mmt-90) REVERT: P 285 ARG cc_start: 0.8552 (ttm-80) cc_final: 0.8194 (mmm-85) REVERT: P 373 GLU cc_start: 0.7435 (pt0) cc_final: 0.7116 (pt0) REVERT: O 51 SER cc_start: 0.8884 (p) cc_final: 0.8618 (t) REVERT: O 66 TYR cc_start: 0.8864 (t80) cc_final: 0.8638 (t80) REVERT: O 73 TYR cc_start: 0.8864 (m-10) cc_final: 0.8359 (m-80) REVERT: O 118 LYS cc_start: 0.9143 (tptm) cc_final: 0.8719 (tptp) REVERT: O 127 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.9016 (tp) REVERT: a 66 TYR cc_start: 0.8800 (t80) cc_final: 0.8487 (t80) REVERT: a 115 LEU cc_start: 0.8519 (mt) cc_final: 0.8169 (mt) REVERT: a 151 ARG cc_start: 0.8291 (mtt90) cc_final: 0.7696 (mmt-90) REVERT: a 267 TRP cc_start: 0.8124 (OUTLIER) cc_final: 0.7141 (p-90) REVERT: a 291 MET cc_start: 0.8904 (mtm) cc_final: 0.8675 (mtp) REVERT: a 318 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.9007 (mp) REVERT: b 112 GLN cc_start: 0.8419 (OUTLIER) cc_final: 0.7800 (mp10) REVERT: b 214 GLU cc_start: 0.7599 (tm-30) cc_final: 0.7195 (tp30) REVERT: b 267 TRP cc_start: 0.8104 (OUTLIER) cc_final: 0.6868 (p-90) REVERT: f 66 TYR cc_start: 0.8852 (t80) cc_final: 0.8526 (t80) REVERT: f 127 LEU cc_start: 0.9540 (tp) cc_final: 0.9307 (tp) REVERT: f 151 ARG cc_start: 0.8215 (mtt90) cc_final: 0.7754 (mmt-90) REVERT: e 112 GLN cc_start: 0.8436 (OUTLIER) cc_final: 0.7768 (mp10) REVERT: e 267 TRP cc_start: 0.8109 (OUTLIER) cc_final: 0.6786 (p-90) REVERT: d 66 TYR cc_start: 0.8798 (t80) cc_final: 0.8474 (t80) REVERT: d 73 TYR cc_start: 0.8729 (m-10) cc_final: 0.8507 (m-10) REVERT: d 92 GLU cc_start: 0.8232 (mt-10) cc_final: 0.7716 (tp30) REVERT: d 115 LEU cc_start: 0.8488 (mt) cc_final: 0.8144 (mt) REVERT: d 151 ARG cc_start: 0.8138 (mmt90) cc_final: 0.7723 (mmt-90) REVERT: d 214 GLU cc_start: 0.7634 (tm-30) cc_final: 0.7278 (tp30) REVERT: d 267 TRP cc_start: 0.8095 (OUTLIER) cc_final: 0.7095 (p-90) REVERT: d 318 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.9022 (mp) REVERT: c 66 TYR cc_start: 0.8768 (t80) cc_final: 0.8441 (t80) REVERT: c 127 LEU cc_start: 0.9541 (tp) cc_final: 0.9304 (tp) REVERT: c 151 ARG cc_start: 0.8243 (mtt90) cc_final: 0.7767 (mmt-90) REVERT: g 73 TYR cc_start: 0.8596 (m-80) cc_final: 0.8006 (m-80) REVERT: h 73 TYR cc_start: 0.8649 (m-80) cc_final: 0.8262 (m-80) REVERT: h 214 GLU cc_start: 0.6738 (tp30) cc_final: 0.6449 (mm-30) REVERT: h 300 TRP cc_start: 0.8673 (p-90) cc_final: 0.8148 (p-90) REVERT: l 66 TYR cc_start: 0.8777 (t80) cc_final: 0.8410 (t80) REVERT: l 73 TYR cc_start: 0.8657 (m-80) cc_final: 0.7850 (m-80) REVERT: l 214 GLU cc_start: 0.6845 (tp30) cc_final: 0.6397 (mm-30) REVERT: k 14 ILE cc_start: 0.8501 (pt) cc_final: 0.7952 (mt) REVERT: k 73 TYR cc_start: 0.8652 (m-80) cc_final: 0.8264 (m-80) REVERT: k 300 TRP cc_start: 0.8644 (p-90) cc_final: 0.8091 (p-90) REVERT: j 73 TYR cc_start: 0.8655 (m-80) cc_final: 0.8056 (m-80) REVERT: j 180 MET cc_start: 0.7835 (OUTLIER) cc_final: 0.7540 (ttm) REVERT: j 373 GLU cc_start: 0.7315 (pt0) cc_final: 0.6960 (pt0) REVERT: i 66 TYR cc_start: 0.8782 (t80) cc_final: 0.8403 (t80) REVERT: i 214 GLU cc_start: 0.6851 (tp30) cc_final: 0.6392 (mm-30) outliers start: 710 outliers final: 587 residues processed: 2119 average time/residue: 0.9045 time to fit residues: 3406.1362 Evaluate side-chains 2104 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 613 poor density : 1491 time to evaluate : 7.479 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 175 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 182 ASP Chi-restraints excluded: chain A residue 193 ASN Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 TRP Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 124 GLN Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 324 ASP Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 220 SER Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 50 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 112 GLN Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 180 MET Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 182 ASP Chi-restraints excluded: chain E residue 207 LEU Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 GLU Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 112 GLN Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 182 ASP Chi-restraints excluded: chain D residue 193 ASN Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 TRP Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain D residue 342 LEU Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 182 ASP Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 373 GLU Chi-restraints excluded: chain 0 residue 3 PHE Chi-restraints excluded: chain 0 residue 7 VAL Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 61 ILE Chi-restraints excluded: chain 0 residue 137 GLN Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 0 residue 325 LEU Chi-restraints excluded: chain 1 residue 3 PHE Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 61 ILE Chi-restraints excluded: chain 1 residue 175 SER Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 222 SER Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 267 TRP Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 303 ASP Chi-restraints excluded: chain 1 residue 325 LEU Chi-restraints excluded: chain 5 residue 2 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 61 ILE Chi-restraints excluded: chain 5 residue 63 SER Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 267 TRP Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 324 ASP Chi-restraints excluded: chain 5 residue 377 GLN Chi-restraints excluded: chain 4 residue 3 PHE Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 61 ILE Chi-restraints excluded: chain 4 residue 63 SER Chi-restraints excluded: chain 4 residue 175 SER Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 222 SER Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 303 ASP Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 4 residue 325 LEU Chi-restraints excluded: chain 3 residue 3 PHE Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 61 ILE Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 182 ASP Chi-restraints excluded: chain 3 residue 226 ILE Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 267 TRP Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 325 LEU Chi-restraints excluded: chain 3 residue 372 VAL Chi-restraints excluded: chain 3 residue 377 GLN Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 2 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 61 ILE Chi-restraints excluded: chain 2 residue 63 SER Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 175 SER Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 267 TRP Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 324 ASP Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 61 ILE Chi-restraints excluded: chain G residue 98 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 157 ASP Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 50 THR Chi-restraints excluded: chain H residue 61 ILE Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain H residue 326 LYS Chi-restraints excluded: chain H residue 342 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 50 THR Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 153 ILE Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 207 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 282 THR Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 61 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 137 GLN Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 222 SER Chi-restraints excluded: chain K residue 262 ASP Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain J residue 7 VAL Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 61 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 207 LEU Chi-restraints excluded: chain I residue 212 ASP Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 236 VAL Chi-restraints excluded: chain I residue 243 GLU Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 318 LEU Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain M residue 3 PHE Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 29 LEU Chi-restraints excluded: chain M residue 61 ILE Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain N residue 3 PHE Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 29 LEU Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 244 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 267 TRP Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 29 LEU Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 LEU Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 222 SER Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain Q residue 3 PHE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 116 ASP Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 175 SER Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 222 SER Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 267 TRP Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 29 LEU Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 127 LEU Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain O residue 3 PHE Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 61 ILE Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 116 ASP Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain a residue 3 PHE Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 61 ILE Chi-restraints excluded: chain a residue 81 VAL Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain a residue 98 VAL Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain a residue 342 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain a residue 373 GLU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 61 ILE Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 112 GLN Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 182 ASP Chi-restraints excluded: chain b residue 222 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 32 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 61 ILE Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 156 LEU Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 222 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 267 TRP Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 9 VAL Chi-restraints excluded: chain e residue 50 THR Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 112 GLN Chi-restraints excluded: chain e residue 137 GLN Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 182 ASP Chi-restraints excluded: chain e residue 222 SER Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 295 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain e residue 372 VAL Chi-restraints excluded: chain e residue 373 GLU Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 61 ILE Chi-restraints excluded: chain d residue 81 VAL Chi-restraints excluded: chain d residue 90 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain d residue 342 LEU Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain d residue 373 GLU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 61 ILE Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 102 ILE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 182 ASP Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 222 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 50 THR Chi-restraints excluded: chain g residue 61 ILE Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 153 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 244 THR Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 267 TRP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 61 ILE Chi-restraints excluded: chain h residue 90 THR Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 182 ASP Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 244 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 267 TRP Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain h residue 303 ASP Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain l residue 3 PHE Chi-restraints excluded: chain l residue 50 THR Chi-restraints excluded: chain l residue 61 ILE Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 175 SER Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 267 TRP Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain k residue 32 VAL Chi-restraints excluded: chain k residue 50 THR Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 182 ASP Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 244 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 303 ASP Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain j residue 3 PHE Chi-restraints excluded: chain j residue 9 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 175 SER Chi-restraints excluded: chain j residue 180 MET Chi-restraints excluded: chain j residue 207 LEU Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 244 THR Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 267 TRP Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain j residue 303 ASP Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 315 THR Chi-restraints excluded: chain i residue 318 LEU Chi-restraints excluded: chain i residue 372 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1199 optimal weight: 20.0000 chunk 1263 optimal weight: 9.9990 chunk 1152 optimal weight: 0.6980 chunk 1228 optimal weight: 5.9990 chunk 1262 optimal weight: 20.0000 chunk 739 optimal weight: 9.9990 chunk 535 optimal weight: 8.9990 chunk 964 optimal weight: 10.0000 chunk 377 optimal weight: 3.9990 chunk 1110 optimal weight: 20.0000 chunk 1162 optimal weight: 2.9990 overall best weight: 4.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 94 GLN ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 137 GLN ** f 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 137 GLN ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 44 ASN ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 254 ASN i 44 ASN ** i 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.4811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 105912 Z= 0.250 Angle : 0.593 7.757 144360 Z= 0.309 Chirality : 0.042 0.147 16524 Planarity : 0.004 0.047 18936 Dihedral : 5.596 59.884 14871 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 14.17 Ramachandran Plot: Outliers : 0.98 % Allowed : 8.99 % Favored : 90.03 % Rotamer: Outliers : 5.96 % Allowed : 19.54 % Favored : 74.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.99 (0.07), residues: 13716 helix: -0.34 (0.07), residues: 5112 sheet: -3.59 (0.11), residues: 1620 loop : -1.43 (0.07), residues: 6984 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP C 188 HIS 0.005 0.001 HIS k 298 PHE 0.019 0.001 PHE F 334 TYR 0.028 0.002 TYR j 66 ARG 0.009 0.000 ARG l 323 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2230 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 635 poor density : 1595 time to evaluate : 8.246 Fit side-chains revert: symmetry clash REVERT: A 9 VAL cc_start: 0.8947 (t) cc_final: 0.8639 (t) REVERT: A 73 TYR cc_start: 0.8580 (m-10) cc_final: 0.8328 (m-10) REVERT: A 188 TRP cc_start: 0.6952 (t60) cc_final: 0.6646 (t-100) REVERT: A 267 TRP cc_start: 0.8261 (OUTLIER) cc_final: 0.7752 (p-90) REVERT: B 66 TYR cc_start: 0.8857 (t80) cc_final: 0.8502 (t80) REVERT: B 207 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8878 (tp) REVERT: B 339 ASP cc_start: 0.7187 (t0) cc_final: 0.6823 (p0) REVERT: F 92 GLU cc_start: 0.7725 (tp30) cc_final: 0.7474 (tp30) REVERT: F 181 VAL cc_start: 0.8769 (OUTLIER) cc_final: 0.8522 (m) REVERT: F 188 TRP cc_start: 0.8548 (t-100) cc_final: 0.8321 (t-100) REVERT: F 259 ILE cc_start: 0.9167 (OUTLIER) cc_final: 0.8910 (pp) REVERT: F 267 TRP cc_start: 0.8259 (OUTLIER) cc_final: 0.7402 (p-90) REVERT: E 66 TYR cc_start: 0.8791 (t80) cc_final: 0.8447 (t80) REVERT: E 112 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.7954 (tp40) REVERT: E 207 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8893 (tp) REVERT: D 9 VAL cc_start: 0.9003 (OUTLIER) cc_final: 0.8739 (t) REVERT: D 127 LEU cc_start: 0.9345 (tp) cc_final: 0.9129 (tt) REVERT: D 188 TRP cc_start: 0.6965 (t60) cc_final: 0.6665 (t-100) REVERT: D 267 TRP cc_start: 0.8284 (OUTLIER) cc_final: 0.7763 (p-90) REVERT: C 92 GLU cc_start: 0.7646 (tp30) cc_final: 0.7433 (tp30) REVERT: C 181 VAL cc_start: 0.8756 (OUTLIER) cc_final: 0.8457 (m) REVERT: C 259 ILE cc_start: 0.9167 (OUTLIER) cc_final: 0.8882 (pp) REVERT: C 267 TRP cc_start: 0.8251 (OUTLIER) cc_final: 0.7338 (p-90) REVERT: 0 66 TYR cc_start: 0.8852 (t80) cc_final: 0.8633 (t80) REVERT: 0 73 TYR cc_start: 0.8477 (m-80) cc_final: 0.7375 (m-80) REVERT: 1 66 TYR cc_start: 0.8812 (t80) cc_final: 0.8442 (t80) REVERT: 5 24 SER cc_start: 0.7827 (t) cc_final: 0.7578 (t) REVERT: 5 66 TYR cc_start: 0.8780 (t80) cc_final: 0.8560 (t80) REVERT: 5 73 TYR cc_start: 0.8513 (m-80) cc_final: 0.8182 (m-80) REVERT: 5 180 MET cc_start: 0.7738 (ttt) cc_final: 0.7524 (ttm) REVERT: 5 188 TRP cc_start: 0.8373 (t-100) cc_final: 0.7598 (t-100) REVERT: 4 66 TYR cc_start: 0.8818 (t80) cc_final: 0.8451 (t80) REVERT: 3 66 TYR cc_start: 0.8858 (t80) cc_final: 0.8633 (t80) REVERT: 2 66 TYR cc_start: 0.8757 (t80) cc_final: 0.8526 (t80) REVERT: 2 73 TYR cc_start: 0.8528 (m-80) cc_final: 0.8204 (m-80) REVERT: 2 180 MET cc_start: 0.7565 (ttt) cc_final: 0.7310 (ttm) REVERT: 2 188 TRP cc_start: 0.8406 (t-100) cc_final: 0.7564 (t-100) REVERT: G 66 TYR cc_start: 0.8766 (t80) cc_final: 0.8466 (t80) REVERT: G 323 ARG cc_start: 0.8122 (ttp-110) cc_final: 0.7736 (ttm110) REVERT: G 367 ASN cc_start: 0.9053 (t0) cc_final: 0.8458 (t0) REVERT: H 66 TYR cc_start: 0.8810 (t80) cc_final: 0.8507 (t80) REVERT: H 94 GLN cc_start: 0.8044 (tm-30) cc_final: 0.7225 (tm-30) REVERT: H 214 GLU cc_start: 0.7323 (tm-30) cc_final: 0.7044 (tm-30) REVERT: H 318 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.9076 (mp) REVERT: H 328 GLN cc_start: 0.7374 (tm-30) cc_final: 0.7001 (tm-30) REVERT: L 73 TYR cc_start: 0.8399 (m-80) cc_final: 0.7933 (m-80) REVERT: K 66 TYR cc_start: 0.8797 (t80) cc_final: 0.8496 (t80) REVERT: K 214 GLU cc_start: 0.7355 (tm-30) cc_final: 0.7059 (tm-30) REVERT: J 66 TYR cc_start: 0.8769 (t80) cc_final: 0.8481 (t80) REVERT: J 323 ARG cc_start: 0.8184 (ttp-110) cc_final: 0.7779 (ttm110) REVERT: J 367 ASN cc_start: 0.9071 (t0) cc_final: 0.8510 (t0) REVERT: I 73 TYR cc_start: 0.8435 (m-80) cc_final: 0.7942 (m-80) REVERT: M 3 PHE cc_start: 0.7757 (OUTLIER) cc_final: 0.7173 (m-80) REVERT: M 66 TYR cc_start: 0.8737 (t80) cc_final: 0.8450 (t80) REVERT: M 73 TYR cc_start: 0.8620 (m-10) cc_final: 0.8271 (m-80) REVERT: M 127 LEU cc_start: 0.9343 (OUTLIER) cc_final: 0.9098 (tp) REVERT: M 151 ARG cc_start: 0.7996 (mtt90) cc_final: 0.7120 (mmt-90) REVERT: M 214 GLU cc_start: 0.6648 (tp30) cc_final: 0.6428 (tp30) REVERT: N 73 TYR cc_start: 0.8323 (m-80) cc_final: 0.7846 (m-80) REVERT: N 124 GLN cc_start: 0.8919 (tt0) cc_final: 0.8495 (tt0) REVERT: N 127 LEU cc_start: 0.9440 (tt) cc_final: 0.9018 (tp) REVERT: N 367 ASN cc_start: 0.9029 (t0) cc_final: 0.8762 (t0) REVERT: R 3 PHE cc_start: 0.7684 (t80) cc_final: 0.7126 (m-80) REVERT: R 14 ILE cc_start: 0.8385 (pt) cc_final: 0.7867 (mt) REVERT: R 73 TYR cc_start: 0.8755 (m-10) cc_final: 0.8287 (m-80) REVERT: R 127 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.8968 (tp) REVERT: R 367 ASN cc_start: 0.8989 (t0) cc_final: 0.8519 (t0) REVERT: Q 73 TYR cc_start: 0.8315 (m-80) cc_final: 0.7840 (m-80) REVERT: Q 92 GLU cc_start: 0.8004 (tp30) cc_final: 0.7780 (tp30) REVERT: Q 148 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7882 (tt0) REVERT: Q 367 ASN cc_start: 0.9016 (t0) cc_final: 0.8755 (t0) REVERT: P 3 PHE cc_start: 0.7765 (OUTLIER) cc_final: 0.7180 (m-80) REVERT: P 66 TYR cc_start: 0.8747 (t80) cc_final: 0.8472 (t80) REVERT: P 73 TYR cc_start: 0.8620 (m-10) cc_final: 0.8275 (m-80) REVERT: P 127 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.9113 (tp) REVERT: P 137 GLN cc_start: 0.8881 (OUTLIER) cc_final: 0.8504 (tp40) REVERT: P 151 ARG cc_start: 0.8020 (mtt90) cc_final: 0.7601 (mmt-90) REVERT: P 214 GLU cc_start: 0.6591 (tp30) cc_final: 0.6375 (tp30) REVERT: P 285 ARG cc_start: 0.8415 (ttm-80) cc_final: 0.8163 (mmm-85) REVERT: P 288 ASP cc_start: 0.8055 (m-30) cc_final: 0.7716 (m-30) REVERT: P 323 ARG cc_start: 0.7969 (ttm110) cc_final: 0.7632 (ttm110) REVERT: P 373 GLU cc_start: 0.7356 (pt0) cc_final: 0.7039 (pt0) REVERT: O 66 TYR cc_start: 0.8790 (t80) cc_final: 0.8564 (t80) REVERT: O 73 TYR cc_start: 0.8804 (m-10) cc_final: 0.8321 (m-80) REVERT: O 118 LYS cc_start: 0.9137 (tptm) cc_final: 0.8713 (tptp) REVERT: O 127 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.8965 (tp) REVERT: a 66 TYR cc_start: 0.8719 (t80) cc_final: 0.8395 (t80) REVERT: a 151 ARG cc_start: 0.8252 (mtt90) cc_final: 0.7663 (mmt-90) REVERT: a 267 TRP cc_start: 0.8097 (OUTLIER) cc_final: 0.7094 (p-90) REVERT: a 291 MET cc_start: 0.8877 (mtm) cc_final: 0.8626 (mtp) REVERT: a 318 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8942 (mp) REVERT: a 367 ASN cc_start: 0.8937 (t0) cc_final: 0.8417 (t0) REVERT: b 112 GLN cc_start: 0.8439 (OUTLIER) cc_final: 0.7837 (mp10) REVERT: b 143 MET cc_start: 0.8139 (mtp) cc_final: 0.7843 (ttt) REVERT: b 214 GLU cc_start: 0.7425 (tm-30) cc_final: 0.7061 (tp30) REVERT: b 267 TRP cc_start: 0.8080 (OUTLIER) cc_final: 0.6805 (p-90) REVERT: f 66 TYR cc_start: 0.8816 (t80) cc_final: 0.8590 (t80) REVERT: f 73 TYR cc_start: 0.8558 (m-10) cc_final: 0.7913 (m-10) REVERT: f 127 LEU cc_start: 0.9550 (tp) cc_final: 0.9296 (tp) REVERT: f 151 ARG cc_start: 0.8207 (mtt90) cc_final: 0.7733 (mmt-90) REVERT: e 112 GLN cc_start: 0.8400 (OUTLIER) cc_final: 0.7770 (mp10) REVERT: e 143 MET cc_start: 0.8137 (mtp) cc_final: 0.7842 (ttt) REVERT: e 267 TRP cc_start: 0.8067 (OUTLIER) cc_final: 0.6742 (p-90) REVERT: d 66 TYR cc_start: 0.8741 (t80) cc_final: 0.8415 (t80) REVERT: d 73 TYR cc_start: 0.8654 (m-10) cc_final: 0.8341 (m-10) REVERT: d 92 GLU cc_start: 0.8167 (mt-10) cc_final: 0.7652 (tp30) REVERT: d 151 ARG cc_start: 0.8099 (mmt90) cc_final: 0.7699 (mmt-90) REVERT: d 267 TRP cc_start: 0.8084 (OUTLIER) cc_final: 0.7102 (p-90) REVERT: d 318 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.8929 (mp) REVERT: d 367 ASN cc_start: 0.8923 (t0) cc_final: 0.8425 (t0) REVERT: c 66 TYR cc_start: 0.8730 (t80) cc_final: 0.8411 (t80) REVERT: c 73 TYR cc_start: 0.8527 (m-10) cc_final: 0.7893 (m-10) REVERT: c 92 GLU cc_start: 0.6091 (tp30) cc_final: 0.5884 (tp30) REVERT: c 127 LEU cc_start: 0.9557 (tp) cc_final: 0.9282 (tp) REVERT: c 151 ARG cc_start: 0.8189 (mtt90) cc_final: 0.7713 (mmt-90) REVERT: g 73 TYR cc_start: 0.8544 (m-80) cc_final: 0.8270 (m-10) REVERT: h 73 TYR cc_start: 0.8602 (m-80) cc_final: 0.8243 (m-80) REVERT: h 163 ASP cc_start: 0.6621 (t70) cc_final: 0.6278 (t70) REVERT: h 214 GLU cc_start: 0.6705 (tp30) cc_final: 0.6363 (mm-30) REVERT: h 300 TRP cc_start: 0.8653 (p-90) cc_final: 0.8139 (p-90) REVERT: l 66 TYR cc_start: 0.8766 (t80) cc_final: 0.8369 (t80) REVERT: l 73 TYR cc_start: 0.8608 (m-80) cc_final: 0.7803 (m-80) REVERT: l 127 LEU cc_start: 0.9468 (tt) cc_final: 0.9259 (tp) REVERT: l 214 GLU cc_start: 0.6786 (tp30) cc_final: 0.6385 (mm-30) REVERT: l 367 ASN cc_start: 0.9078 (t0) cc_final: 0.8575 (t0) REVERT: k 14 ILE cc_start: 0.8594 (pt) cc_final: 0.8022 (mt) REVERT: k 73 TYR cc_start: 0.8572 (m-80) cc_final: 0.8189 (m-80) REVERT: k 163 ASP cc_start: 0.7259 (OUTLIER) cc_final: 0.7045 (t70) REVERT: k 300 TRP cc_start: 0.8639 (p-90) cc_final: 0.7928 (p-90) REVERT: j 73 TYR cc_start: 0.8564 (m-80) cc_final: 0.7877 (m-80) REVERT: j 102 ILE cc_start: 0.8290 (tp) cc_final: 0.8026 (tp) REVERT: j 180 MET cc_start: 0.7846 (ttm) cc_final: 0.7556 (ttm) REVERT: j 373 GLU cc_start: 0.7263 (pt0) cc_final: 0.6965 (pt0) REVERT: i 51 SER cc_start: 0.8333 (m) cc_final: 0.8108 (t) REVERT: i 66 TYR cc_start: 0.8753 (t80) cc_final: 0.8407 (t80) REVERT: i 73 TYR cc_start: 0.8645 (m-80) cc_final: 0.7797 (m-80) REVERT: i 214 GLU cc_start: 0.6836 (tp30) cc_final: 0.6361 (mm-30) REVERT: i 367 ASN cc_start: 0.9081 (t0) cc_final: 0.8584 (t0) outliers start: 635 outliers final: 566 residues processed: 2109 average time/residue: 0.8455 time to fit residues: 3153.3118 Evaluate side-chains 2121 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 595 poor density : 1526 time to evaluate : 7.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 175 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 182 ASP Chi-restraints excluded: chain A residue 193 ASN Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 TRP Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 267 TRP Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 324 ASP Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 220 SER Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 112 GLN Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 182 ASP Chi-restraints excluded: chain E residue 207 LEU Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 267 TRP Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 GLU Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain D residue 3 PHE Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 175 SER Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 182 ASP Chi-restraints excluded: chain D residue 193 ASN Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 TRP Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 182 ASP Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 373 GLU Chi-restraints excluded: chain 0 residue 3 PHE Chi-restraints excluded: chain 0 residue 7 VAL Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 61 ILE Chi-restraints excluded: chain 0 residue 137 GLN Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 212 ASP Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 267 TRP Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 0 residue 325 LEU Chi-restraints excluded: chain 1 residue 3 PHE Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 61 ILE Chi-restraints excluded: chain 1 residue 175 SER Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 222 SER Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 325 LEU Chi-restraints excluded: chain 5 residue 2 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 61 ILE Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 182 ASP Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 267 TRP Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 318 LEU Chi-restraints excluded: chain 4 residue 3 PHE Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 61 ILE Chi-restraints excluded: chain 4 residue 63 SER Chi-restraints excluded: chain 4 residue 175 SER Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 222 SER Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 4 residue 325 LEU Chi-restraints excluded: chain 3 residue 3 PHE Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 61 ILE Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 182 ASP Chi-restraints excluded: chain 3 residue 212 ASP Chi-restraints excluded: chain 3 residue 226 ILE Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 267 TRP Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 325 LEU Chi-restraints excluded: chain 3 residue 372 VAL Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 2 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 61 ILE Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 267 TRP Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 318 LEU Chi-restraints excluded: chain 2 residue 324 ASP Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 61 ILE Chi-restraints excluded: chain G residue 98 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 157 ASP Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 61 ILE Chi-restraints excluded: chain H residue 129 VAL Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain H residue 326 LYS Chi-restraints excluded: chain H residue 342 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 153 ILE Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 207 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 282 THR Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 61 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 137 GLN Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 222 SER Chi-restraints excluded: chain K residue 262 ASP Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain J residue 7 VAL Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 61 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 207 LEU Chi-restraints excluded: chain I residue 212 ASP Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 243 GLU Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 318 LEU Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain M residue 3 PHE Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 29 LEU Chi-restraints excluded: chain M residue 61 ILE Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain N residue 3 PHE Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 29 LEU Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 267 TRP Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 29 LEU Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 LEU Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 222 SER Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain Q residue 3 PHE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 116 ASP Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 175 SER Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 222 SER Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 267 TRP Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 29 LEU Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 127 LEU Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 61 ILE Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 116 ASP Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain a residue 3 PHE Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 61 ILE Chi-restraints excluded: chain a residue 81 VAL Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain a residue 98 VAL Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain a residue 342 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain a residue 373 GLU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 61 ILE Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 112 GLN Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 182 ASP Chi-restraints excluded: chain b residue 222 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 32 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 61 ILE Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 156 LEU Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 222 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 267 TRP Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 112 GLN Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 182 ASP Chi-restraints excluded: chain e residue 220 SER Chi-restraints excluded: chain e residue 222 SER Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 295 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain e residue 372 VAL Chi-restraints excluded: chain e residue 373 GLU Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 51 SER Chi-restraints excluded: chain d residue 61 ILE Chi-restraints excluded: chain d residue 90 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain d residue 342 LEU Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain d residue 373 GLU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 61 ILE Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 102 ILE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 222 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 153 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 267 TRP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 303 ASP Chi-restraints excluded: chain h residue 3 PHE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 61 ILE Chi-restraints excluded: chain h residue 90 THR Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 182 ASP Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 244 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 267 TRP Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain h residue 303 ASP Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain l residue 3 PHE Chi-restraints excluded: chain l residue 50 THR Chi-restraints excluded: chain l residue 61 ILE Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 175 SER Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain k residue 3 PHE Chi-restraints excluded: chain k residue 32 VAL Chi-restraints excluded: chain k residue 61 ILE Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 163 ASP Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 182 ASP Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 244 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 303 ASP Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain j residue 3 PHE Chi-restraints excluded: chain j residue 9 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 61 ILE Chi-restraints excluded: chain j residue 129 VAL Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 175 SER Chi-restraints excluded: chain j residue 207 LEU Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 267 TRP Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 315 THR Chi-restraints excluded: chain i residue 318 LEU Chi-restraints excluded: chain i residue 372 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 1224 optimal weight: 9.9990 chunk 806 optimal weight: 8.9990 chunk 1299 optimal weight: 20.0000 chunk 793 optimal weight: 6.9990 chunk 616 optimal weight: 30.0000 chunk 903 optimal weight: 7.9990 chunk 1362 optimal weight: 5.9990 chunk 1254 optimal weight: 20.0000 chunk 1085 optimal weight: 9.9990 chunk 112 optimal weight: 3.9990 chunk 838 optimal weight: 0.6980 overall best weight: 5.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 44 ASN 5 94 GLN ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 137 GLN ** f 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 137 GLN ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 44 ASN ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 44 ASN ** i 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8211 moved from start: 0.4857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 105912 Z= 0.274 Angle : 0.605 7.894 144360 Z= 0.315 Chirality : 0.042 0.396 16524 Planarity : 0.004 0.068 18936 Dihedral : 5.627 59.644 14871 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 14.49 Ramachandran Plot: Outliers : 0.98 % Allowed : 9.94 % Favored : 89.07 % Rotamer: Outliers : 5.96 % Allowed : 19.73 % Favored : 74.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.05 (0.07), residues: 13716 helix: -0.28 (0.07), residues: 5076 sheet: -3.83 (0.09), residues: 1980 loop : -1.31 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRP C 188 HIS 0.005 0.001 HIS k 298 PHE 0.020 0.001 PHE F 334 TYR 0.035 0.002 TYR h 66 ARG 0.009 0.000 ARG l 323 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27432 Ramachandran restraints generated. 13716 Oldfield, 0 Emsley, 13716 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2191 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 635 poor density : 1556 time to evaluate : 7.632 Fit side-chains revert: symmetry clash REVERT: A 9 VAL cc_start: 0.8946 (t) cc_final: 0.8646 (t) REVERT: A 73 TYR cc_start: 0.8594 (m-10) cc_final: 0.8333 (m-10) REVERT: A 188 TRP cc_start: 0.6941 (t60) cc_final: 0.6661 (t-100) REVERT: A 267 TRP cc_start: 0.8254 (OUTLIER) cc_final: 0.7745 (p-90) REVERT: B 66 TYR cc_start: 0.8873 (t80) cc_final: 0.8514 (t80) REVERT: B 207 LEU cc_start: 0.9262 (OUTLIER) cc_final: 0.8890 (tp) REVERT: F 92 GLU cc_start: 0.7727 (tp30) cc_final: 0.7475 (tp30) REVERT: F 143 MET cc_start: 0.8375 (ttt) cc_final: 0.8125 (ttt) REVERT: F 181 VAL cc_start: 0.8784 (OUTLIER) cc_final: 0.8539 (m) REVERT: F 259 ILE cc_start: 0.9187 (OUTLIER) cc_final: 0.8926 (pp) REVERT: F 267 TRP cc_start: 0.8276 (OUTLIER) cc_final: 0.7422 (p-90) REVERT: E 66 TYR cc_start: 0.8836 (t80) cc_final: 0.8490 (t80) REVERT: E 112 GLN cc_start: 0.8359 (OUTLIER) cc_final: 0.7993 (tp40) REVERT: E 207 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.8893 (tp) REVERT: D 9 VAL cc_start: 0.8993 (OUTLIER) cc_final: 0.8736 (t) REVERT: D 188 TRP cc_start: 0.6958 (t60) cc_final: 0.6666 (t-100) REVERT: D 267 TRP cc_start: 0.8300 (OUTLIER) cc_final: 0.7789 (p-90) REVERT: C 143 MET cc_start: 0.8362 (ttt) cc_final: 0.8157 (ttt) REVERT: C 181 VAL cc_start: 0.8759 (OUTLIER) cc_final: 0.8515 (m) REVERT: C 259 ILE cc_start: 0.9174 (OUTLIER) cc_final: 0.8893 (pp) REVERT: C 267 TRP cc_start: 0.8276 (OUTLIER) cc_final: 0.7357 (p-90) REVERT: 0 66 TYR cc_start: 0.8868 (t80) cc_final: 0.8644 (t80) REVERT: 0 73 TYR cc_start: 0.8490 (m-80) cc_final: 0.7401 (m-80) REVERT: 1 66 TYR cc_start: 0.8825 (t80) cc_final: 0.8452 (t80) REVERT: 5 66 TYR cc_start: 0.8798 (t80) cc_final: 0.8570 (t80) REVERT: 5 73 TYR cc_start: 0.8540 (m-80) cc_final: 0.8211 (m-80) REVERT: 5 188 TRP cc_start: 0.8381 (t-100) cc_final: 0.7603 (t-100) REVERT: 4 66 TYR cc_start: 0.8831 (t80) cc_final: 0.8460 (t80) REVERT: 3 14 ILE cc_start: 0.8529 (pt) cc_final: 0.8284 (mt) REVERT: 3 66 TYR cc_start: 0.8895 (t80) cc_final: 0.8671 (t80) REVERT: 2 24 SER cc_start: 0.7792 (t) cc_final: 0.7580 (t) REVERT: 2 66 TYR cc_start: 0.8771 (t80) cc_final: 0.8538 (t80) REVERT: 2 73 TYR cc_start: 0.8555 (m-80) cc_final: 0.8229 (m-80) REVERT: 2 180 MET cc_start: 0.7666 (ttt) cc_final: 0.7421 (ttm) REVERT: 2 188 TRP cc_start: 0.8399 (t-100) cc_final: 0.7560 (t-100) REVERT: G 66 TYR cc_start: 0.8778 (t80) cc_final: 0.8472 (t80) REVERT: G 323 ARG cc_start: 0.8136 (ttp-110) cc_final: 0.7748 (ttm110) REVERT: G 367 ASN cc_start: 0.9055 (t0) cc_final: 0.8447 (t0) REVERT: H 66 TYR cc_start: 0.8821 (t80) cc_final: 0.8513 (t80) REVERT: H 94 GLN cc_start: 0.8125 (tm-30) cc_final: 0.7276 (tm-30) REVERT: H 214 GLU cc_start: 0.7399 (tm-30) cc_final: 0.7110 (tm-30) REVERT: H 318 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9063 (mp) REVERT: H 328 GLN cc_start: 0.7361 (tm-30) cc_final: 0.7016 (tm-30) REVERT: L 73 TYR cc_start: 0.8424 (m-80) cc_final: 0.7952 (m-80) REVERT: K 66 TYR cc_start: 0.8826 (t80) cc_final: 0.8522 (t80) REVERT: K 214 GLU cc_start: 0.7376 (tm-30) cc_final: 0.7076 (tm-30) REVERT: J 66 TYR cc_start: 0.8781 (t80) cc_final: 0.8489 (t80) REVERT: J 323 ARG cc_start: 0.8174 (ttp-110) cc_final: 0.7769 (ttm110) REVERT: J 367 ASN cc_start: 0.9079 (t0) cc_final: 0.8523 (t0) REVERT: I 73 TYR cc_start: 0.8481 (m-80) cc_final: 0.8003 (m-80) REVERT: M 3 PHE cc_start: 0.7783 (OUTLIER) cc_final: 0.7200 (m-80) REVERT: M 66 TYR cc_start: 0.8745 (t80) cc_final: 0.8473 (t80) REVERT: M 73 TYR cc_start: 0.8630 (m-10) cc_final: 0.8293 (m-80) REVERT: M 214 GLU cc_start: 0.6521 (tp30) cc_final: 0.6262 (mm-30) REVERT: M 218 TRP cc_start: 0.8004 (p-90) cc_final: 0.7746 (p90) REVERT: M 288 ASP cc_start: 0.7911 (m-30) cc_final: 0.7681 (m-30) REVERT: N 73 TYR cc_start: 0.8338 (m-80) cc_final: 0.7858 (m-80) REVERT: N 124 GLN cc_start: 0.8930 (tt0) cc_final: 0.8583 (tt0) REVERT: N 367 ASN cc_start: 0.9019 (t0) cc_final: 0.8755 (t0) REVERT: R 14 ILE cc_start: 0.8304 (pt) cc_final: 0.7809 (mt) REVERT: R 66 TYR cc_start: 0.8520 (t80) cc_final: 0.8266 (t80) REVERT: R 73 TYR cc_start: 0.8750 (m-10) cc_final: 0.8291 (m-80) REVERT: R 127 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8984 (tp) REVERT: R 181 VAL cc_start: 0.8685 (OUTLIER) cc_final: 0.8480 (m) REVERT: Q 73 TYR cc_start: 0.8333 (m-80) cc_final: 0.7849 (m-80) REVERT: Q 148 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7924 (tt0) REVERT: Q 367 ASN cc_start: 0.9018 (t0) cc_final: 0.8763 (t0) REVERT: P 3 PHE cc_start: 0.7793 (OUTLIER) cc_final: 0.7216 (m-80) REVERT: P 66 TYR cc_start: 0.8753 (t80) cc_final: 0.8484 (t80) REVERT: P 73 TYR cc_start: 0.8627 (m-10) cc_final: 0.8261 (m-80) REVERT: P 137 GLN cc_start: 0.8928 (OUTLIER) cc_final: 0.8562 (tp40) REVERT: P 151 ARG cc_start: 0.7999 (mtt90) cc_final: 0.7577 (mmt-90) REVERT: P 214 GLU cc_start: 0.6621 (tp30) cc_final: 0.6395 (tp30) REVERT: P 285 ARG cc_start: 0.8495 (ttm-80) cc_final: 0.8121 (mmm-85) REVERT: P 288 ASP cc_start: 0.8117 (m-30) cc_final: 0.7796 (m-30) REVERT: P 323 ARG cc_start: 0.7970 (ttm110) cc_final: 0.7658 (ttm110) REVERT: P 373 GLU cc_start: 0.7414 (pt0) cc_final: 0.7098 (pt0) REVERT: O 66 TYR cc_start: 0.8808 (t80) cc_final: 0.8578 (t80) REVERT: O 73 TYR cc_start: 0.8773 (m-10) cc_final: 0.8315 (m-80) REVERT: O 118 LYS cc_start: 0.9134 (tptm) cc_final: 0.8709 (tptp) REVERT: O 127 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.8996 (tp) REVERT: O 181 VAL cc_start: 0.8678 (OUTLIER) cc_final: 0.8450 (m) REVERT: a 66 TYR cc_start: 0.8744 (t80) cc_final: 0.8415 (t80) REVERT: a 151 ARG cc_start: 0.8248 (mtt90) cc_final: 0.7665 (mmt-90) REVERT: a 267 TRP cc_start: 0.8097 (OUTLIER) cc_final: 0.7148 (p-90) REVERT: a 291 MET cc_start: 0.8892 (mtm) cc_final: 0.8649 (mtp) REVERT: a 318 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8972 (mp) REVERT: a 367 ASN cc_start: 0.8936 (t0) cc_final: 0.8430 (t0) REVERT: b 112 GLN cc_start: 0.8440 (OUTLIER) cc_final: 0.7842 (mp10) REVERT: b 214 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7122 (tp30) REVERT: b 267 TRP cc_start: 0.8089 (OUTLIER) cc_final: 0.6756 (p-90) REVERT: f 66 TYR cc_start: 0.8833 (t80) cc_final: 0.8605 (t80) REVERT: f 73 TYR cc_start: 0.8541 (m-10) cc_final: 0.7985 (m-10) REVERT: f 127 LEU cc_start: 0.9556 (tp) cc_final: 0.9288 (tp) REVERT: f 151 ARG cc_start: 0.8209 (mtt90) cc_final: 0.7744 (mmt-90) REVERT: e 112 GLN cc_start: 0.8420 (OUTLIER) cc_final: 0.7811 (mp10) REVERT: e 143 MET cc_start: 0.8140 (mtp) cc_final: 0.7837 (ttt) REVERT: e 267 TRP cc_start: 0.8078 (OUTLIER) cc_final: 0.6783 (p-90) REVERT: d 66 TYR cc_start: 0.8760 (t80) cc_final: 0.8429 (t80) REVERT: d 73 TYR cc_start: 0.8656 (m-10) cc_final: 0.8331 (m-10) REVERT: d 92 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7648 (tp30) REVERT: d 151 ARG cc_start: 0.8096 (mmt90) cc_final: 0.7702 (mmt-90) REVERT: d 267 TRP cc_start: 0.8101 (OUTLIER) cc_final: 0.7105 (p-90) REVERT: d 318 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8976 (mp) REVERT: d 367 ASN cc_start: 0.8929 (t0) cc_final: 0.8433 (t0) REVERT: c 66 TYR cc_start: 0.8747 (t80) cc_final: 0.8420 (t80) REVERT: c 73 TYR cc_start: 0.8533 (m-10) cc_final: 0.7906 (m-10) REVERT: c 127 LEU cc_start: 0.9560 (tp) cc_final: 0.9300 (tp) REVERT: c 151 ARG cc_start: 0.8191 (mtt90) cc_final: 0.7717 (mmt-90) REVERT: g 73 TYR cc_start: 0.8561 (m-80) cc_final: 0.8293 (m-10) REVERT: h 73 TYR cc_start: 0.8626 (m-80) cc_final: 0.8266 (m-80) REVERT: h 163 ASP cc_start: 0.6747 (t70) cc_final: 0.6421 (t70) REVERT: h 214 GLU cc_start: 0.6709 (tp30) cc_final: 0.6360 (mm-30) REVERT: h 300 TRP cc_start: 0.8634 (p-90) cc_final: 0.8121 (p-90) REVERT: l 66 TYR cc_start: 0.8786 (t80) cc_final: 0.8421 (t80) REVERT: l 73 TYR cc_start: 0.8635 (m-80) cc_final: 0.7823 (m-80) REVERT: l 127 LEU cc_start: 0.9472 (tt) cc_final: 0.9270 (tp) REVERT: l 214 GLU cc_start: 0.6821 (tp30) cc_final: 0.6423 (mm-30) REVERT: l 367 ASN cc_start: 0.9073 (t0) cc_final: 0.8589 (t0) REVERT: k 14 ILE cc_start: 0.8526 (pt) cc_final: 0.8059 (mt) REVERT: k 73 TYR cc_start: 0.8584 (m-80) cc_final: 0.8213 (m-80) REVERT: k 163 ASP cc_start: 0.7164 (OUTLIER) cc_final: 0.6916 (t70) REVERT: k 214 GLU cc_start: 0.6618 (tp30) cc_final: 0.6303 (mm-30) REVERT: k 300 TRP cc_start: 0.8662 (p-90) cc_final: 0.8121 (p-90) REVERT: k 367 ASN cc_start: 0.9105 (t0) cc_final: 0.8528 (t0) REVERT: j 73 TYR cc_start: 0.8588 (m-80) cc_final: 0.7908 (m-80) REVERT: j 180 MET cc_start: 0.7810 (ttm) cc_final: 0.7526 (ttm) REVERT: j 373 GLU cc_start: 0.7299 (pt0) cc_final: 0.6964 (pt0) REVERT: i 51 SER cc_start: 0.8352 (m) cc_final: 0.8121 (t) REVERT: i 66 TYR cc_start: 0.8749 (t80) cc_final: 0.8376 (t80) REVERT: i 73 TYR cc_start: 0.8652 (m-80) cc_final: 0.7820 (m-80) REVERT: i 214 GLU cc_start: 0.6831 (tp30) cc_final: 0.6375 (mm-30) REVERT: i 367 ASN cc_start: 0.9081 (t0) cc_final: 0.8592 (t0) outliers start: 635 outliers final: 576 residues processed: 2069 average time/residue: 0.8255 time to fit residues: 3027.6891 Evaluate side-chains 2143 residues out of total 10656 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 605 poor density : 1538 time to evaluate : 7.614 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 175 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 182 ASP Chi-restraints excluded: chain A residue 193 ASN Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 236 VAL Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 TRP Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 324 ASP Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 63 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 116 ASP Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 182 ASP Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 236 VAL Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 267 TRP Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 324 ASP Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 157 ASP Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 220 SER Chi-restraints excluded: chain F residue 222 SER Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 TRP Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 372 VAL Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 90 THR Chi-restraints excluded: chain E residue 112 GLN Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 157 ASP Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 182 ASP Chi-restraints excluded: chain E residue 207 LEU Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 267 TRP Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 GLU Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 175 SER Chi-restraints excluded: chain D residue 181 VAL Chi-restraints excluded: chain D residue 182 ASP Chi-restraints excluded: chain D residue 193 ASN Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 236 VAL Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 TRP Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 324 ASP Chi-restraints excluded: chain D residue 372 VAL Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 90 THR Chi-restraints excluded: chain C residue 157 ASP Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 182 ASP Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 222 SER Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 243 GLU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 TRP Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 289 LEU Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 373 GLU Chi-restraints excluded: chain 0 residue 3 PHE Chi-restraints excluded: chain 0 residue 7 VAL Chi-restraints excluded: chain 0 residue 29 LEU Chi-restraints excluded: chain 0 residue 61 ILE Chi-restraints excluded: chain 0 residue 137 GLN Chi-restraints excluded: chain 0 residue 157 ASP Chi-restraints excluded: chain 0 residue 163 ASP Chi-restraints excluded: chain 0 residue 175 SER Chi-restraints excluded: chain 0 residue 181 VAL Chi-restraints excluded: chain 0 residue 226 ILE Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 236 VAL Chi-restraints excluded: chain 0 residue 266 LEU Chi-restraints excluded: chain 0 residue 267 TRP Chi-restraints excluded: chain 0 residue 289 LEU Chi-restraints excluded: chain 0 residue 299 LYS Chi-restraints excluded: chain 0 residue 324 ASP Chi-restraints excluded: chain 0 residue 325 LEU Chi-restraints excluded: chain 0 residue 372 VAL Chi-restraints excluded: chain 1 residue 3 PHE Chi-restraints excluded: chain 1 residue 7 VAL Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 61 ILE Chi-restraints excluded: chain 1 residue 175 SER Chi-restraints excluded: chain 1 residue 181 VAL Chi-restraints excluded: chain 1 residue 222 SER Chi-restraints excluded: chain 1 residue 236 VAL Chi-restraints excluded: chain 1 residue 266 LEU Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 325 LEU Chi-restraints excluded: chain 5 residue 2 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 61 ILE Chi-restraints excluded: chain 5 residue 157 ASP Chi-restraints excluded: chain 5 residue 181 VAL Chi-restraints excluded: chain 5 residue 182 ASP Chi-restraints excluded: chain 5 residue 222 SER Chi-restraints excluded: chain 5 residue 236 VAL Chi-restraints excluded: chain 5 residue 266 LEU Chi-restraints excluded: chain 5 residue 267 TRP Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 318 LEU Chi-restraints excluded: chain 5 residue 324 ASP Chi-restraints excluded: chain 4 residue 3 PHE Chi-restraints excluded: chain 4 residue 7 VAL Chi-restraints excluded: chain 4 residue 61 ILE Chi-restraints excluded: chain 4 residue 63 SER Chi-restraints excluded: chain 4 residue 175 SER Chi-restraints excluded: chain 4 residue 181 VAL Chi-restraints excluded: chain 4 residue 222 SER Chi-restraints excluded: chain 4 residue 236 VAL Chi-restraints excluded: chain 4 residue 266 LEU Chi-restraints excluded: chain 4 residue 289 LEU Chi-restraints excluded: chain 4 residue 324 ASP Chi-restraints excluded: chain 4 residue 325 LEU Chi-restraints excluded: chain 3 residue 3 PHE Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 61 ILE Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain 3 residue 157 ASP Chi-restraints excluded: chain 3 residue 175 SER Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 182 ASP Chi-restraints excluded: chain 3 residue 226 ILE Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 236 VAL Chi-restraints excluded: chain 3 residue 266 LEU Chi-restraints excluded: chain 3 residue 267 TRP Chi-restraints excluded: chain 3 residue 289 LEU Chi-restraints excluded: chain 3 residue 299 LYS Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 325 LEU Chi-restraints excluded: chain 3 residue 372 VAL Chi-restraints excluded: chain 3 residue 383 LEU Chi-restraints excluded: chain 2 residue 2 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 61 ILE Chi-restraints excluded: chain 2 residue 157 ASP Chi-restraints excluded: chain 2 residue 181 VAL Chi-restraints excluded: chain 2 residue 222 SER Chi-restraints excluded: chain 2 residue 236 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 266 LEU Chi-restraints excluded: chain 2 residue 267 TRP Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 318 LEU Chi-restraints excluded: chain 2 residue 324 ASP Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 61 ILE Chi-restraints excluded: chain G residue 98 VAL Chi-restraints excluded: chain G residue 116 ASP Chi-restraints excluded: chain G residue 137 GLN Chi-restraints excluded: chain G residue 157 ASP Chi-restraints excluded: chain G residue 181 VAL Chi-restraints excluded: chain G residue 182 ASP Chi-restraints excluded: chain G residue 222 SER Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 362 VAL Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 61 ILE Chi-restraints excluded: chain H residue 129 VAL Chi-restraints excluded: chain H residue 157 ASP Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 266 LEU Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain H residue 289 LEU Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain H residue 326 LYS Chi-restraints excluded: chain H residue 342 LEU Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 116 ASP Chi-restraints excluded: chain L residue 153 ILE Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 181 VAL Chi-restraints excluded: chain L residue 207 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 226 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain L residue 266 LEU Chi-restraints excluded: chain L residue 282 THR Chi-restraints excluded: chain L residue 289 LEU Chi-restraints excluded: chain K residue 50 THR Chi-restraints excluded: chain K residue 61 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 129 VAL Chi-restraints excluded: chain K residue 137 GLN Chi-restraints excluded: chain K residue 157 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 VAL Chi-restraints excluded: chain K residue 222 SER Chi-restraints excluded: chain K residue 262 ASP Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 342 LEU Chi-restraints excluded: chain J residue 7 VAL Chi-restraints excluded: chain J residue 61 ILE Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 182 ASP Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 266 LEU Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 372 VAL Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 50 THR Chi-restraints excluded: chain I residue 61 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 157 ASP Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 181 VAL Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 207 LEU Chi-restraints excluded: chain I residue 226 ILE Chi-restraints excluded: chain I residue 243 GLU Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 289 LEU Chi-restraints excluded: chain I residue 318 LEU Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain M residue 3 PHE Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 29 LEU Chi-restraints excluded: chain M residue 61 ILE Chi-restraints excluded: chain M residue 81 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 157 ASP Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain M residue 226 ILE Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 266 LEU Chi-restraints excluded: chain M residue 267 TRP Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain M residue 372 VAL Chi-restraints excluded: chain M residue 373 GLU Chi-restraints excluded: chain N residue 3 PHE Chi-restraints excluded: chain N residue 7 VAL Chi-restraints excluded: chain N residue 29 LEU Chi-restraints excluded: chain N residue 61 ILE Chi-restraints excluded: chain N residue 116 ASP Chi-restraints excluded: chain N residue 157 ASP Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 181 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain N residue 236 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 266 LEU Chi-restraints excluded: chain N residue 267 TRP Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain R residue 7 VAL Chi-restraints excluded: chain R residue 29 LEU Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 LEU Chi-restraints excluded: chain R residue 157 ASP Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 222 SER Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 236 VAL Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 TRP Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 372 VAL Chi-restraints excluded: chain Q residue 3 PHE Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 116 ASP Chi-restraints excluded: chain Q residue 157 ASP Chi-restraints excluded: chain Q residue 175 SER Chi-restraints excluded: chain Q residue 181 VAL Chi-restraints excluded: chain Q residue 222 SER Chi-restraints excluded: chain Q residue 226 ILE Chi-restraints excluded: chain Q residue 236 VAL Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 266 LEU Chi-restraints excluded: chain Q residue 267 TRP Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 372 VAL Chi-restraints excluded: chain P residue 3 PHE Chi-restraints excluded: chain P residue 7 VAL Chi-restraints excluded: chain P residue 29 LEU Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 81 VAL Chi-restraints excluded: chain P residue 127 LEU Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 137 GLN Chi-restraints excluded: chain P residue 157 ASP Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 226 ILE Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 267 TRP Chi-restraints excluded: chain P residue 289 LEU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 372 VAL Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 61 ILE Chi-restraints excluded: chain O residue 63 SER Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 90 THR Chi-restraints excluded: chain O residue 116 ASP Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 128 LEU Chi-restraints excluded: chain O residue 157 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 222 SER Chi-restraints excluded: chain O residue 226 ILE Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 236 VAL Chi-restraints excluded: chain O residue 266 LEU Chi-restraints excluded: chain O residue 267 TRP Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 372 VAL Chi-restraints excluded: chain a residue 3 PHE Chi-restraints excluded: chain a residue 7 VAL Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 61 ILE Chi-restraints excluded: chain a residue 81 VAL Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain a residue 98 VAL Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 157 ASP Chi-restraints excluded: chain a residue 220 SER Chi-restraints excluded: chain a residue 222 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 236 VAL Chi-restraints excluded: chain a residue 257 THR Chi-restraints excluded: chain a residue 266 LEU Chi-restraints excluded: chain a residue 267 TRP Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 303 ASP Chi-restraints excluded: chain a residue 318 LEU Chi-restraints excluded: chain a residue 372 VAL Chi-restraints excluded: chain a residue 373 GLU Chi-restraints excluded: chain b residue 7 VAL Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 61 ILE Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 112 GLN Chi-restraints excluded: chain b residue 157 ASP Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 VAL Chi-restraints excluded: chain b residue 182 ASP Chi-restraints excluded: chain b residue 222 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 267 TRP Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain b residue 353 VAL Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 32 VAL Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 61 ILE Chi-restraints excluded: chain f residue 63 SER Chi-restraints excluded: chain f residue 102 ILE Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 156 LEU Chi-restraints excluded: chain f residue 157 ASP Chi-restraints excluded: chain f residue 181 VAL Chi-restraints excluded: chain f residue 220 SER Chi-restraints excluded: chain f residue 222 SER Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 236 VAL Chi-restraints excluded: chain f residue 266 LEU Chi-restraints excluded: chain f residue 267 TRP Chi-restraints excluded: chain f residue 289 LEU Chi-restraints excluded: chain e residue 7 VAL Chi-restraints excluded: chain e residue 9 VAL Chi-restraints excluded: chain e residue 50 THR Chi-restraints excluded: chain e residue 61 ILE Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 112 GLN Chi-restraints excluded: chain e residue 157 ASP Chi-restraints excluded: chain e residue 181 VAL Chi-restraints excluded: chain e residue 182 ASP Chi-restraints excluded: chain e residue 220 SER Chi-restraints excluded: chain e residue 222 SER Chi-restraints excluded: chain e residue 236 VAL Chi-restraints excluded: chain e residue 266 LEU Chi-restraints excluded: chain e residue 267 TRP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 295 LEU Chi-restraints excluded: chain e residue 353 VAL Chi-restraints excluded: chain e residue 372 VAL Chi-restraints excluded: chain e residue 373 GLU Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 50 THR Chi-restraints excluded: chain d residue 61 ILE Chi-restraints excluded: chain d residue 90 THR Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 182 ASP Chi-restraints excluded: chain d residue 220 SER Chi-restraints excluded: chain d residue 222 SER Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 236 VAL Chi-restraints excluded: chain d residue 257 THR Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 267 TRP Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 289 LEU Chi-restraints excluded: chain d residue 318 LEU Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain d residue 373 GLU Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 50 THR Chi-restraints excluded: chain c residue 61 ILE Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 102 ILE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 156 LEU Chi-restraints excluded: chain c residue 157 ASP Chi-restraints excluded: chain c residue 181 VAL Chi-restraints excluded: chain c residue 220 SER Chi-restraints excluded: chain c residue 222 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 236 VAL Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain c residue 267 TRP Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain g residue 50 THR Chi-restraints excluded: chain g residue 61 ILE Chi-restraints excluded: chain g residue 63 SER Chi-restraints excluded: chain g residue 153 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 175 SER Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 236 VAL Chi-restraints excluded: chain g residue 266 LEU Chi-restraints excluded: chain g residue 267 TRP Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 303 ASP Chi-restraints excluded: chain h residue 3 PHE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 50 THR Chi-restraints excluded: chain h residue 61 ILE Chi-restraints excluded: chain h residue 90 THR Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 181 VAL Chi-restraints excluded: chain h residue 182 ASP Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 236 VAL Chi-restraints excluded: chain h residue 243 GLU Chi-restraints excluded: chain h residue 244 THR Chi-restraints excluded: chain h residue 266 LEU Chi-restraints excluded: chain h residue 267 TRP Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain h residue 303 ASP Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain l residue 3 PHE Chi-restraints excluded: chain l residue 50 THR Chi-restraints excluded: chain l residue 61 ILE Chi-restraints excluded: chain l residue 63 SER Chi-restraints excluded: chain l residue 81 VAL Chi-restraints excluded: chain l residue 157 ASP Chi-restraints excluded: chain l residue 175 SER Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 236 VAL Chi-restraints excluded: chain l residue 266 LEU Chi-restraints excluded: chain l residue 267 TRP Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain k residue 3 PHE Chi-restraints excluded: chain k residue 32 VAL Chi-restraints excluded: chain k residue 61 ILE Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 163 ASP Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 181 VAL Chi-restraints excluded: chain k residue 182 ASP Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 236 VAL Chi-restraints excluded: chain k residue 243 GLU Chi-restraints excluded: chain k residue 244 THR Chi-restraints excluded: chain k residue 266 LEU Chi-restraints excluded: chain k residue 267 TRP Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 303 ASP Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain j residue 9 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 61 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 175 SER Chi-restraints excluded: chain j residue 207 LEU Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 236 VAL Chi-restraints excluded: chain j residue 266 LEU Chi-restraints excluded: chain j residue 267 TRP Chi-restraints excluded: chain j residue 289 LEU Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain i residue 63 SER Chi-restraints excluded: chain i residue 81 VAL Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 226 ILE Chi-restraints excluded: chain i residue 236 VAL Chi-restraints excluded: chain i residue 266 LEU Chi-restraints excluded: chain i residue 267 TRP Chi-restraints excluded: chain i residue 289 LEU Chi-restraints excluded: chain i residue 303 ASP Chi-restraints excluded: chain i residue 315 THR Chi-restraints excluded: chain i residue 318 LEU Chi-restraints excluded: chain i residue 372 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1368 random chunks: chunk 665 optimal weight: 6.9990 chunk 862 optimal weight: 2.9990 chunk 1156 optimal weight: 5.9990 chunk 332 optimal weight: 20.0000 chunk 1000 optimal weight: 10.0000 chunk 160 optimal weight: 7.9990 chunk 301 optimal weight: 5.9990 chunk 1086 optimal weight: 10.0000 chunk 454 optimal weight: 10.0000 chunk 1116 optimal weight: 10.0000 chunk 137 optimal weight: 3.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 137 GLN ** f 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 254 ASN ** h 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 254 ASN i 44 ASN ** i 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.127806 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3158 r_free = 0.3158 target = 0.122611 restraints weight = 160485.496| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3177 r_free = 0.3177 target = 0.124004 restraints weight = 95492.859| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3190 r_free = 0.3190 target = 0.125011 restraints weight = 61147.399| |-----------------------------------------------------------------------------| r_work (final): 0.3188 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8152 moved from start: 0.4892 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 105912 Z= 0.275 Angle : 0.605 7.966 144360 Z= 0.315 Chirality : 0.042 0.370 16524 Planarity : 0.004 0.053 18936 Dihedral : 5.621 59.469 14871 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 14.51 Ramachandran Plot: Outliers : 0.99 % Allowed : 9.59 % Favored : 89.42 % Rotamer: Outliers : 6.14 % Allowed : 19.65 % Favored : 74.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.04 (0.07), residues: 13716 helix: -0.27 (0.07), residues: 5112 sheet: -3.84 (0.09), residues: 1980 loop : -1.30 (0.08), residues: 6624 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRP C 188 HIS 0.005 0.001 HIS k 298 PHE 0.019 0.001 PHE F 334 TYR 0.041 0.002 TYR Q 66 ARG 0.009 0.000 ARG l 323 =============================================================================== Job complete usr+sys time: 43941.50 seconds wall clock time: 760 minutes 49.74 seconds (45649.74 seconds total)