Starting phenix.real_space_refine on Fri Mar 15 23:07:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lis_23384/03_2024/7lis_23384_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lis_23384/03_2024/7lis_23384.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.96 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lis_23384/03_2024/7lis_23384.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lis_23384/03_2024/7lis_23384.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lis_23384/03_2024/7lis_23384_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lis_23384/03_2024/7lis_23384_updated.pdb" } resolution = 2.96 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.191 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 240 5.16 5 C 82560 2.51 5 N 21420 2.21 5 O 24660 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 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 13": "OE1" <-> "OE2" Residue "A GLU 18": "OE1" <-> "OE2" Residue "A TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 63": "OE1" <-> "OE2" Residue "A PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 93": "OE1" <-> "OE2" Residue "A GLU 105": "OE1" <-> "OE2" Residue "A PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 140": "OE1" <-> "OE2" Residue "A PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 207": "OD1" <-> "OD2" Residue "A ASP 225": "OD1" <-> "OD2" Residue "A PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 13": "OE1" <-> "OE2" Residue "B GLU 18": "OE1" <-> "OE2" Residue "B TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 63": "OE1" <-> "OE2" Residue "B PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 93": "OE1" <-> "OE2" Residue "B GLU 105": "OE1" <-> "OE2" Residue "B PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 140": "OE1" <-> "OE2" Residue "B PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 207": "OD1" <-> "OD2" Residue "B ASP 225": "OD1" <-> "OD2" Residue "B PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 13": "OE1" <-> "OE2" Residue "C GLU 18": "OE1" <-> "OE2" Residue "C TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 63": "OE1" <-> "OE2" Residue "C PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 93": "OE1" <-> "OE2" Residue "C GLU 105": "OE1" <-> "OE2" Residue "C PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 140": "OE1" <-> "OE2" Residue "C PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 207": "OD1" <-> "OD2" Residue "C ASP 225": "OD1" <-> "OD2" Residue "C PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 13": "OE1" <-> "OE2" Residue "D GLU 18": "OE1" <-> "OE2" Residue "D TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 63": "OE1" <-> "OE2" Residue "D PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 93": "OE1" <-> "OE2" Residue "D GLU 105": "OE1" <-> "OE2" Residue "D PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 140": "OE1" <-> "OE2" Residue "D PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 207": "OD1" <-> "OD2" Residue "D ASP 225": "OD1" <-> "OD2" Residue "D PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 13": "OE1" <-> "OE2" Residue "E GLU 18": "OE1" <-> "OE2" Residue "E TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 63": "OE1" <-> "OE2" Residue "E PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 93": "OE1" <-> "OE2" Residue "E GLU 105": "OE1" <-> "OE2" Residue "E PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 140": "OE1" <-> "OE2" Residue "E PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 207": "OD1" <-> "OD2" Residue "E ASP 225": "OD1" <-> "OD2" Residue "E PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 13": "OE1" <-> "OE2" Residue "F GLU 18": "OE1" <-> "OE2" Residue "F TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 63": "OE1" <-> "OE2" Residue "F PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 93": "OE1" <-> "OE2" Residue "F GLU 105": "OE1" <-> "OE2" Residue "F PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 140": "OE1" <-> "OE2" Residue "F PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 207": "OD1" <-> "OD2" Residue "F ASP 225": "OD1" <-> "OD2" Residue "F PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 13": "OE1" <-> "OE2" Residue "G GLU 18": "OE1" <-> "OE2" Residue "G TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 63": "OE1" <-> "OE2" Residue "G PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 93": "OE1" <-> "OE2" Residue "G GLU 105": "OE1" <-> "OE2" Residue "G PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 140": "OE1" <-> "OE2" Residue "G PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 207": "OD1" <-> "OD2" Residue "G ASP 225": "OD1" <-> "OD2" Residue "G PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 13": "OE1" <-> "OE2" Residue "H GLU 18": "OE1" <-> "OE2" Residue "H TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 63": "OE1" <-> "OE2" Residue "H PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 93": "OE1" <-> "OE2" Residue "H GLU 105": "OE1" <-> "OE2" Residue "H PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 140": "OE1" <-> "OE2" Residue "H PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 207": "OD1" <-> "OD2" Residue "H ASP 225": "OD1" <-> "OD2" Residue "H PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 13": "OE1" <-> "OE2" Residue "I GLU 18": "OE1" <-> "OE2" Residue "I TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 63": "OE1" <-> "OE2" Residue "I PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 93": "OE1" <-> "OE2" Residue "I GLU 105": "OE1" <-> "OE2" Residue "I PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 140": "OE1" <-> "OE2" Residue "I PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 207": "OD1" <-> "OD2" Residue "I ASP 225": "OD1" <-> "OD2" Residue "I PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 13": "OE1" <-> "OE2" Residue "J GLU 18": "OE1" <-> "OE2" Residue "J TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 63": "OE1" <-> "OE2" Residue "J PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 93": "OE1" <-> "OE2" Residue "J GLU 105": "OE1" <-> "OE2" Residue "J PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 140": "OE1" <-> "OE2" Residue "J PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 207": "OD1" <-> "OD2" Residue "J ASP 225": "OD1" <-> "OD2" Residue "J PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 13": "OE1" <-> "OE2" Residue "K GLU 18": "OE1" <-> "OE2" Residue "K TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 63": "OE1" <-> "OE2" Residue "K PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 93": "OE1" <-> "OE2" Residue "K GLU 105": "OE1" <-> "OE2" Residue "K PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 140": "OE1" <-> "OE2" Residue "K PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 207": "OD1" <-> "OD2" Residue "K ASP 225": "OD1" <-> "OD2" Residue "K PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 13": "OE1" <-> "OE2" Residue "L GLU 18": "OE1" <-> "OE2" Residue "L TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 63": "OE1" <-> "OE2" Residue "L PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 93": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 140": "OE1" <-> "OE2" Residue "L PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 207": "OD1" <-> "OD2" Residue "L ASP 225": "OD1" <-> "OD2" Residue "L PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 13": "OE1" <-> "OE2" Residue "M GLU 18": "OE1" <-> "OE2" Residue "M TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 63": "OE1" <-> "OE2" Residue "M PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 93": "OE1" <-> "OE2" Residue "M GLU 105": "OE1" <-> "OE2" Residue "M PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 140": "OE1" <-> "OE2" Residue "M PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 207": "OD1" <-> "OD2" Residue "M ASP 225": "OD1" <-> "OD2" Residue "M PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 13": "OE1" <-> "OE2" Residue "N GLU 18": "OE1" <-> "OE2" Residue "N TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 63": "OE1" <-> "OE2" Residue "N PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 93": "OE1" <-> "OE2" Residue "N GLU 105": "OE1" <-> "OE2" Residue "N PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 140": "OE1" <-> "OE2" Residue "N PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 207": "OD1" <-> "OD2" Residue "N ASP 225": "OD1" <-> "OD2" Residue "N PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 13": "OE1" <-> "OE2" Residue "O GLU 18": "OE1" <-> "OE2" Residue "O TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 63": "OE1" <-> "OE2" Residue "O PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 93": "OE1" <-> "OE2" Residue "O GLU 105": "OE1" <-> "OE2" Residue "O PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 140": "OE1" <-> "OE2" Residue "O PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 207": "OD1" <-> "OD2" Residue "O ASP 225": "OD1" <-> "OD2" Residue "O PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 13": "OE1" <-> "OE2" Residue "P GLU 18": "OE1" <-> "OE2" Residue "P TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 63": "OE1" <-> "OE2" Residue "P PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 93": "OE1" <-> "OE2" Residue "P GLU 105": "OE1" <-> "OE2" Residue "P PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 140": "OE1" <-> "OE2" Residue "P PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 207": "OD1" <-> "OD2" Residue "P ASP 225": "OD1" <-> "OD2" Residue "P PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 13": "OE1" <-> "OE2" Residue "Q GLU 18": "OE1" <-> "OE2" Residue "Q TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 63": "OE1" <-> "OE2" Residue "Q PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 93": "OE1" <-> "OE2" Residue "Q GLU 105": "OE1" <-> "OE2" Residue "Q PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 140": "OE1" <-> "OE2" Residue "Q PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 207": "OD1" <-> "OD2" Residue "Q ASP 225": "OD1" <-> "OD2" Residue "Q PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 13": "OE1" <-> "OE2" Residue "R GLU 18": "OE1" <-> "OE2" Residue "R TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 63": "OE1" <-> "OE2" Residue "R PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 93": "OE1" <-> "OE2" Residue "R GLU 105": "OE1" <-> "OE2" Residue "R PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 140": "OE1" <-> "OE2" Residue "R PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 207": "OD1" <-> "OD2" Residue "R ASP 225": "OD1" <-> "OD2" Residue "R PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 13": "OE1" <-> "OE2" Residue "S GLU 18": "OE1" <-> "OE2" Residue "S TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 63": "OE1" <-> "OE2" Residue "S PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 93": "OE1" <-> "OE2" Residue "S GLU 105": "OE1" <-> "OE2" Residue "S PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 140": "OE1" <-> "OE2" Residue "S PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 207": "OD1" <-> "OD2" Residue "S ASP 225": "OD1" <-> "OD2" Residue "S PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 13": "OE1" <-> "OE2" Residue "T GLU 18": "OE1" <-> "OE2" Residue "T TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 63": "OE1" <-> "OE2" Residue "T PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 93": "OE1" <-> "OE2" Residue "T GLU 105": "OE1" <-> "OE2" Residue "T PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 140": "OE1" <-> "OE2" Residue "T PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 207": "OD1" <-> "OD2" Residue "T ASP 225": "OD1" <-> "OD2" Residue "T PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 13": "OE1" <-> "OE2" Residue "U GLU 18": "OE1" <-> "OE2" Residue "U TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 63": "OE1" <-> "OE2" Residue "U PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 93": "OE1" <-> "OE2" Residue "U GLU 105": "OE1" <-> "OE2" Residue "U PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 140": "OE1" <-> "OE2" Residue "U PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 207": "OD1" <-> "OD2" Residue "U ASP 225": "OD1" <-> "OD2" Residue "U PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 13": "OE1" <-> "OE2" Residue "V GLU 18": "OE1" <-> "OE2" Residue "V TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 63": "OE1" <-> "OE2" Residue "V PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 93": "OE1" <-> "OE2" Residue "V GLU 105": "OE1" <-> "OE2" Residue "V PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 140": "OE1" <-> "OE2" Residue "V PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 207": "OD1" <-> "OD2" Residue "V ASP 225": "OD1" <-> "OD2" Residue "V PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 13": "OE1" <-> "OE2" Residue "W GLU 18": "OE1" <-> "OE2" Residue "W TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 63": "OE1" <-> "OE2" Residue "W PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 93": "OE1" <-> "OE2" Residue "W GLU 105": "OE1" <-> "OE2" Residue "W PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 140": "OE1" <-> "OE2" Residue "W PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 207": "OD1" <-> "OD2" Residue "W ASP 225": "OD1" <-> "OD2" Residue "W PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 13": "OE1" <-> "OE2" Residue "X GLU 18": "OE1" <-> "OE2" Residue "X TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 63": "OE1" <-> "OE2" Residue "X PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 93": "OE1" <-> "OE2" Residue "X GLU 105": "OE1" <-> "OE2" Residue "X PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 140": "OE1" <-> "OE2" Residue "X PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 207": "OD1" <-> "OD2" Residue "X ASP 225": "OD1" <-> "OD2" Residue "X PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 13": "OE1" <-> "OE2" Residue "Y GLU 18": "OE1" <-> "OE2" Residue "Y TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 63": "OE1" <-> "OE2" Residue "Y PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 93": "OE1" <-> "OE2" Residue "Y GLU 105": "OE1" <-> "OE2" Residue "Y PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 140": "OE1" <-> "OE2" Residue "Y PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 207": "OD1" <-> "OD2" Residue "Y ASP 225": "OD1" <-> "OD2" Residue "Y PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 13": "OE1" <-> "OE2" Residue "Z GLU 18": "OE1" <-> "OE2" Residue "Z TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 63": "OE1" <-> "OE2" Residue "Z PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 93": "OE1" <-> "OE2" Residue "Z GLU 105": "OE1" <-> "OE2" Residue "Z PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 140": "OE1" <-> "OE2" Residue "Z PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 207": "OD1" <-> "OD2" Residue "Z ASP 225": "OD1" <-> "OD2" Residue "Z PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 13": "OE1" <-> "OE2" Residue "0 GLU 18": "OE1" <-> "OE2" Residue "0 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 63": "OE1" <-> "OE2" Residue "0 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 93": "OE1" <-> "OE2" Residue "0 GLU 105": "OE1" <-> "OE2" Residue "0 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 140": "OE1" <-> "OE2" Residue "0 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 207": "OD1" <-> "OD2" Residue "0 ASP 225": "OD1" <-> "OD2" Residue "0 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 13": "OE1" <-> "OE2" Residue "1 GLU 18": "OE1" <-> "OE2" Residue "1 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 63": "OE1" <-> "OE2" Residue "1 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 93": "OE1" <-> "OE2" Residue "1 GLU 105": "OE1" <-> "OE2" Residue "1 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 140": "OE1" <-> "OE2" Residue "1 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 207": "OD1" <-> "OD2" Residue "1 ASP 225": "OD1" <-> "OD2" Residue "1 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 13": "OE1" <-> "OE2" Residue "2 GLU 18": "OE1" <-> "OE2" Residue "2 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 63": "OE1" <-> "OE2" Residue "2 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 93": "OE1" <-> "OE2" Residue "2 GLU 105": "OE1" <-> "OE2" Residue "2 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 140": "OE1" <-> "OE2" Residue "2 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 207": "OD1" <-> "OD2" Residue "2 ASP 225": "OD1" <-> "OD2" Residue "2 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 13": "OE1" <-> "OE2" Residue "3 GLU 18": "OE1" <-> "OE2" Residue "3 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 63": "OE1" <-> "OE2" Residue "3 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 93": "OE1" <-> "OE2" Residue "3 GLU 105": "OE1" <-> "OE2" Residue "3 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 140": "OE1" <-> "OE2" Residue "3 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 207": "OD1" <-> "OD2" Residue "3 ASP 225": "OD1" <-> "OD2" Residue "3 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 13": "OE1" <-> "OE2" Residue "4 GLU 18": "OE1" <-> "OE2" Residue "4 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 63": "OE1" <-> "OE2" Residue "4 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 93": "OE1" <-> "OE2" Residue "4 GLU 105": "OE1" <-> "OE2" Residue "4 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 140": "OE1" <-> "OE2" Residue "4 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 207": "OD1" <-> "OD2" Residue "4 ASP 225": "OD1" <-> "OD2" Residue "4 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 13": "OE1" <-> "OE2" Residue "5 GLU 18": "OE1" <-> "OE2" Residue "5 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 63": "OE1" <-> "OE2" Residue "5 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 93": "OE1" <-> "OE2" Residue "5 GLU 105": "OE1" <-> "OE2" Residue "5 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 140": "OE1" <-> "OE2" Residue "5 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 207": "OD1" <-> "OD2" Residue "5 ASP 225": "OD1" <-> "OD2" Residue "5 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 13": "OE1" <-> "OE2" Residue "6 GLU 18": "OE1" <-> "OE2" Residue "6 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 63": "OE1" <-> "OE2" Residue "6 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 93": "OE1" <-> "OE2" Residue "6 GLU 105": "OE1" <-> "OE2" Residue "6 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 140": "OE1" <-> "OE2" Residue "6 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 207": "OD1" <-> "OD2" Residue "6 ASP 225": "OD1" <-> "OD2" Residue "6 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 13": "OE1" <-> "OE2" Residue "7 GLU 18": "OE1" <-> "OE2" Residue "7 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 63": "OE1" <-> "OE2" Residue "7 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 93": "OE1" <-> "OE2" Residue "7 GLU 105": "OE1" <-> "OE2" Residue "7 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 140": "OE1" <-> "OE2" Residue "7 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 207": "OD1" <-> "OD2" Residue "7 ASP 225": "OD1" <-> "OD2" Residue "7 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 13": "OE1" <-> "OE2" Residue "8 GLU 18": "OE1" <-> "OE2" Residue "8 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 63": "OE1" <-> "OE2" Residue "8 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 93": "OE1" <-> "OE2" Residue "8 GLU 105": "OE1" <-> "OE2" Residue "8 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 140": "OE1" <-> "OE2" Residue "8 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 207": "OD1" <-> "OD2" Residue "8 ASP 225": "OD1" <-> "OD2" Residue "8 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 13": "OE1" <-> "OE2" Residue "9 GLU 18": "OE1" <-> "OE2" Residue "9 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 63": "OE1" <-> "OE2" Residue "9 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 93": "OE1" <-> "OE2" Residue "9 GLU 105": "OE1" <-> "OE2" Residue "9 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 140": "OE1" <-> "OE2" Residue "9 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 207": "OD1" <-> "OD2" Residue "9 ASP 225": "OD1" <-> "OD2" Residue "9 PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 13": "OE1" <-> "OE2" Residue "a GLU 18": "OE1" <-> "OE2" Residue "a TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 63": "OE1" <-> "OE2" Residue "a PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 93": "OE1" <-> "OE2" Residue "a GLU 105": "OE1" <-> "OE2" Residue "a PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 140": "OE1" <-> "OE2" Residue "a PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 207": "OD1" <-> "OD2" Residue "a ASP 225": "OD1" <-> "OD2" Residue "a PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 13": "OE1" <-> "OE2" Residue "b GLU 18": "OE1" <-> "OE2" Residue "b TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 63": "OE1" <-> "OE2" Residue "b PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 93": "OE1" <-> "OE2" Residue "b GLU 105": "OE1" <-> "OE2" Residue "b PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 140": "OE1" <-> "OE2" Residue "b PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 207": "OD1" <-> "OD2" Residue "b ASP 225": "OD1" <-> "OD2" Residue "b PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 13": "OE1" <-> "OE2" Residue "c GLU 18": "OE1" <-> "OE2" Residue "c TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 63": "OE1" <-> "OE2" Residue "c PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 93": "OE1" <-> "OE2" Residue "c GLU 105": "OE1" <-> "OE2" Residue "c PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 140": "OE1" <-> "OE2" Residue "c PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 207": "OD1" <-> "OD2" Residue "c ASP 225": "OD1" <-> "OD2" Residue "c PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 13": "OE1" <-> "OE2" Residue "d GLU 18": "OE1" <-> "OE2" Residue "d TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 63": "OE1" <-> "OE2" Residue "d PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 93": "OE1" <-> "OE2" Residue "d GLU 105": "OE1" <-> "OE2" Residue "d PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 140": "OE1" <-> "OE2" Residue "d PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 207": "OD1" <-> "OD2" Residue "d ASP 225": "OD1" <-> "OD2" Residue "d PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 13": "OE1" <-> "OE2" Residue "e GLU 18": "OE1" <-> "OE2" Residue "e TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 63": "OE1" <-> "OE2" Residue "e PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 93": "OE1" <-> "OE2" Residue "e GLU 105": "OE1" <-> "OE2" Residue "e PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 140": "OE1" <-> "OE2" Residue "e PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 207": "OD1" <-> "OD2" Residue "e ASP 225": "OD1" <-> "OD2" Residue "e PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 13": "OE1" <-> "OE2" Residue "f GLU 18": "OE1" <-> "OE2" Residue "f TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 63": "OE1" <-> "OE2" Residue "f PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 93": "OE1" <-> "OE2" Residue "f GLU 105": "OE1" <-> "OE2" Residue "f PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 140": "OE1" <-> "OE2" Residue "f PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 207": "OD1" <-> "OD2" Residue "f ASP 225": "OD1" <-> "OD2" Residue "f PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 13": "OE1" <-> "OE2" Residue "g GLU 18": "OE1" <-> "OE2" Residue "g TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 63": "OE1" <-> "OE2" Residue "g PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 93": "OE1" <-> "OE2" Residue "g GLU 105": "OE1" <-> "OE2" Residue "g PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 140": "OE1" <-> "OE2" Residue "g PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 207": "OD1" <-> "OD2" Residue "g ASP 225": "OD1" <-> "OD2" Residue "g PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 13": "OE1" <-> "OE2" Residue "h GLU 18": "OE1" <-> "OE2" Residue "h TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 63": "OE1" <-> "OE2" Residue "h PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 93": "OE1" <-> "OE2" Residue "h GLU 105": "OE1" <-> "OE2" Residue "h PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 140": "OE1" <-> "OE2" Residue "h PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 207": "OD1" <-> "OD2" Residue "h ASP 225": "OD1" <-> "OD2" Residue "h PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 13": "OE1" <-> "OE2" Residue "i GLU 18": "OE1" <-> "OE2" Residue "i TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 63": "OE1" <-> "OE2" Residue "i PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 93": "OE1" <-> "OE2" Residue "i GLU 105": "OE1" <-> "OE2" Residue "i PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "i PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 207": "OD1" <-> "OD2" Residue "i ASP 225": "OD1" <-> "OD2" Residue "i PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 13": "OE1" <-> "OE2" Residue "j GLU 18": "OE1" <-> "OE2" Residue "j TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 63": "OE1" <-> "OE2" Residue "j PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 93": "OE1" <-> "OE2" Residue "j GLU 105": "OE1" <-> "OE2" Residue "j PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 140": "OE1" <-> "OE2" Residue "j PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 207": "OD1" <-> "OD2" Residue "j ASP 225": "OD1" <-> "OD2" Residue "j PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 13": "OE1" <-> "OE2" Residue "k GLU 18": "OE1" <-> "OE2" Residue "k TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 63": "OE1" <-> "OE2" Residue "k PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 93": "OE1" <-> "OE2" Residue "k GLU 105": "OE1" <-> "OE2" Residue "k PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 140": "OE1" <-> "OE2" Residue "k PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 207": "OD1" <-> "OD2" Residue "k ASP 225": "OD1" <-> "OD2" Residue "k PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 13": "OE1" <-> "OE2" Residue "l GLU 18": "OE1" <-> "OE2" Residue "l TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 63": "OE1" <-> "OE2" Residue "l PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 93": "OE1" <-> "OE2" Residue "l GLU 105": "OE1" <-> "OE2" Residue "l PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 140": "OE1" <-> "OE2" Residue "l PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 207": "OD1" <-> "OD2" Residue "l ASP 225": "OD1" <-> "OD2" Residue "l PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 13": "OE1" <-> "OE2" Residue "m GLU 18": "OE1" <-> "OE2" Residue "m TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 63": "OE1" <-> "OE2" Residue "m PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 93": "OE1" <-> "OE2" Residue "m GLU 105": "OE1" <-> "OE2" Residue "m PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 140": "OE1" <-> "OE2" Residue "m PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 207": "OD1" <-> "OD2" Residue "m ASP 225": "OD1" <-> "OD2" Residue "m PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 13": "OE1" <-> "OE2" Residue "n GLU 18": "OE1" <-> "OE2" Residue "n TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 63": "OE1" <-> "OE2" Residue "n PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 93": "OE1" <-> "OE2" Residue "n GLU 105": "OE1" <-> "OE2" Residue "n PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 140": "OE1" <-> "OE2" Residue "n PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 207": "OD1" <-> "OD2" Residue "n ASP 225": "OD1" <-> "OD2" Residue "n PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 13": "OE1" <-> "OE2" Residue "o GLU 18": "OE1" <-> "OE2" Residue "o TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 63": "OE1" <-> "OE2" Residue "o PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 93": "OE1" <-> "OE2" Residue "o GLU 105": "OE1" <-> "OE2" Residue "o PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 140": "OE1" <-> "OE2" Residue "o PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 207": "OD1" <-> "OD2" Residue "o ASP 225": "OD1" <-> "OD2" Residue "o PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 13": "OE1" <-> "OE2" Residue "p GLU 18": "OE1" <-> "OE2" Residue "p TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 63": "OE1" <-> "OE2" Residue "p PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 93": "OE1" <-> "OE2" Residue "p GLU 105": "OE1" <-> "OE2" Residue "p PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 140": "OE1" <-> "OE2" Residue "p PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 207": "OD1" <-> "OD2" Residue "p ASP 225": "OD1" <-> "OD2" Residue "p PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 13": "OE1" <-> "OE2" Residue "q GLU 18": "OE1" <-> "OE2" Residue "q TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 63": "OE1" <-> "OE2" Residue "q PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 93": "OE1" <-> "OE2" Residue "q GLU 105": "OE1" <-> "OE2" Residue "q PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 140": "OE1" <-> "OE2" Residue "q PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 207": "OD1" <-> "OD2" Residue "q ASP 225": "OD1" <-> "OD2" Residue "q PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 13": "OE1" <-> "OE2" Residue "r GLU 18": "OE1" <-> "OE2" Residue "r TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 63": "OE1" <-> "OE2" Residue "r PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 93": "OE1" <-> "OE2" Residue "r GLU 105": "OE1" <-> "OE2" Residue "r PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 140": "OE1" <-> "OE2" Residue "r PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 207": "OD1" <-> "OD2" Residue "r ASP 225": "OD1" <-> "OD2" Residue "r PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 13": "OE1" <-> "OE2" Residue "s GLU 18": "OE1" <-> "OE2" Residue "s TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 63": "OE1" <-> "OE2" Residue "s PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 93": "OE1" <-> "OE2" Residue "s GLU 105": "OE1" <-> "OE2" Residue "s PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 140": "OE1" <-> "OE2" Residue "s PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 207": "OD1" <-> "OD2" Residue "s ASP 225": "OD1" <-> "OD2" Residue "s PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 13": "OE1" <-> "OE2" Residue "t GLU 18": "OE1" <-> "OE2" Residue "t TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 63": "OE1" <-> "OE2" Residue "t PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 93": "OE1" <-> "OE2" Residue "t GLU 105": "OE1" <-> "OE2" Residue "t PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 140": "OE1" <-> "OE2" Residue "t PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 207": "OD1" <-> "OD2" Residue "t ASP 225": "OD1" <-> "OD2" Residue "t PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 13": "OE1" <-> "OE2" Residue "u GLU 18": "OE1" <-> "OE2" Residue "u TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 63": "OE1" <-> "OE2" Residue "u PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 93": "OE1" <-> "OE2" Residue "u GLU 105": "OE1" <-> "OE2" Residue "u PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 140": "OE1" <-> "OE2" Residue "u PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 207": "OD1" <-> "OD2" Residue "u ASP 225": "OD1" <-> "OD2" Residue "u PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 13": "OE1" <-> "OE2" Residue "v GLU 18": "OE1" <-> "OE2" Residue "v TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 63": "OE1" <-> "OE2" Residue "v PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 93": "OE1" <-> "OE2" Residue "v GLU 105": "OE1" <-> "OE2" Residue "v PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 140": "OE1" <-> "OE2" Residue "v PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 207": "OD1" <-> "OD2" Residue "v ASP 225": "OD1" <-> "OD2" Residue "v PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 13": "OE1" <-> "OE2" Residue "w GLU 18": "OE1" <-> "OE2" Residue "w TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 63": "OE1" <-> "OE2" Residue "w PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 93": "OE1" <-> "OE2" Residue "w GLU 105": "OE1" <-> "OE2" Residue "w PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 140": "OE1" <-> "OE2" Residue "w PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 207": "OD1" <-> "OD2" Residue "w ASP 225": "OD1" <-> "OD2" Residue "w PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 13": "OE1" <-> "OE2" Residue "x GLU 18": "OE1" <-> "OE2" Residue "x TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 63": "OE1" <-> "OE2" Residue "x PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 93": "OE1" <-> "OE2" Residue "x GLU 105": "OE1" <-> "OE2" Residue "x PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 140": "OE1" <-> "OE2" Residue "x PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 207": "OD1" <-> "OD2" Residue "x ASP 225": "OD1" <-> "OD2" Residue "x PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.37s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 128880 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE A 261 " pdbres="RBF A 301 " Chain: "B" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE B 261 " pdbres="RBF B 301 " Chain: "C" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE C 261 " pdbres="RBF C 301 " Chain: "D" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE D 261 " pdbres="RBF D 301 " Chain: "E" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE E 261 " pdbres="RBF E 301 " Chain: "F" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE F 261 " pdbres="RBF F 301 " Chain: "G" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE G 261 " pdbres="RBF G 301 " Chain: "H" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE H 261 " pdbres="RBF H 301 " Chain: "I" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE I 261 " pdbres="RBF I 301 " Chain: "J" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE J 261 " pdbres="RBF J 301 " Chain: "K" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE K 261 " pdbres="RBF K 301 " Chain: "L" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE L 261 " pdbres="RBF L 301 " Chain: "M" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE M 261 " pdbres="RBF M 301 " Chain: "N" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE N 261 " pdbres="RBF N 301 " Chain: "O" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE O 261 " pdbres="RBF O 301 " Chain: "P" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE P 261 " pdbres="RBF P 301 " Chain: "Q" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE Q 261 " pdbres="RBF Q 301 " Chain: "R" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE R 261 " pdbres="RBF R 301 " Chain: "S" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE S 261 " pdbres="RBF S 301 " Chain: "T" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE T 261 " pdbres="RBF T 301 " Chain: "U" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE U 261 " pdbres="RBF U 301 " Chain: "V" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE V 261 " pdbres="RBF V 301 " Chain: "W" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE W 261 " pdbres="RBF W 301 " Chain: "X" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE X 261 " pdbres="RBF X 301 " Chain: "Y" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE Y 261 " pdbres="RBF Y 301 " Chain: "Z" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE Z 261 " pdbres="RBF Z 301 " Chain: "0" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 0 261 " pdbres="RBF 0 301 " Chain: "1" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 1 261 " pdbres="RBF 1 301 " Chain: "2" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 2 261 " pdbres="RBF 2 301 " Chain: "3" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 3 261 " pdbres="RBF 3 301 " Chain: "4" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 4 261 " pdbres="RBF 4 301 " Chain: "5" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 5 261 " pdbres="RBF 5 301 " Chain: "6" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 6 261 " pdbres="RBF 6 301 " Chain: "7" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 7 261 " pdbres="RBF 7 301 " Chain: "8" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 8 261 " pdbres="RBF 8 301 " Chain: "9" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE 9 261 " pdbres="RBF 9 301 " Chain: "a" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE a 261 " pdbres="RBF a 301 " Chain: "b" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE b 261 " pdbres="RBF b 301 " Chain: "c" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE c 261 " pdbres="RBF c 301 " Chain: "d" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE d 261 " pdbres="RBF d 301 " Chain: "e" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE e 261 " pdbres="RBF e 301 " Chain: "f" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE f 261 " pdbres="RBF f 301 " Chain: "g" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE g 261 " pdbres="RBF g 301 " Chain: "h" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE h 261 " pdbres="RBF h 301 " Chain: "i" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE i 261 " pdbres="RBF i 301 " Chain: "j" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE j 261 " pdbres="RBF j 301 " Chain: "k" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE k 261 " pdbres="RBF k 301 " Chain: "l" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE l 261 " pdbres="RBF l 301 " Chain: "m" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE m 261 " pdbres="RBF m 301 " Chain: "n" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE n 261 " pdbres="RBF n 301 " Chain: "o" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE o 261 " pdbres="RBF o 301 " Chain: "p" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE p 261 " pdbres="RBF p 301 " Chain: "q" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE q 261 " pdbres="RBF q 301 " Chain: "r" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE r 261 " pdbres="RBF r 301 " Chain: "s" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE s 261 " pdbres="RBF s 301 " Chain: "t" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE t 261 " pdbres="RBF t 301 " Chain: "u" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE u 261 " pdbres="RBF u 301 " Chain: "v" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE v 261 " pdbres="RBF v 301 " Chain: "w" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE w 261 " pdbres="RBF w 301 " Chain: "x" Number of atoms: 2148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2148 Unusual residues: {'RBF': 1} Classifications: {'peptide': 261, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 251, None: 1} Not linked: pdbres="PHE x 261 " pdbres="RBF x 301 " Time building chain proxies: 47.09, per 1000 atoms: 0.37 Number of scatterers: 128880 At special positions: 0 Unit cell: (253.402, 253.402, 253.402, 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 240 16.00 O 24660 8.00 N 21420 7.00 C 82560 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: 31.33 Conformation dependent library (CDL) restraints added in 16.2 seconds 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29160 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 420 helices and 240 sheets defined 37.9% alpha, 29.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 26.07 Creating SS restraints... Processing helix chain 'A' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR A 29 " --> pdb=" O GLU A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE A 36 " --> pdb=" O TYR A 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL A 37 " --> pdb=" O GLY A 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 32 through 37' Processing helix chain 'A' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU A 92 " --> pdb=" O GLU A 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG A 94 " --> pdb=" O ASP A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 121 Processing helix chain 'A' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU A 148 " --> pdb=" O THR A 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU A 149 " --> pdb=" O PRO A 145 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU A 183 " --> pdb=" O ASN A 179 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU A 192 " --> pdb=" O LYS A 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR B 29 " --> pdb=" O GLU B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE B 36 " --> pdb=" O TYR B 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL B 37 " --> pdb=" O GLY B 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 32 through 37' Processing helix chain 'B' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU B 92 " --> pdb=" O GLU B 88 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU B 93 " --> pdb=" O LEU B 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 121 Processing helix chain 'B' and resid 144 through 163 removed outlier: 3.510A pdb=" N LEU B 148 " --> pdb=" O THR B 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU B 149 " --> pdb=" O PRO B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU B 183 " --> pdb=" O ASN B 179 " (cutoff:3.500A) Processing helix chain 'B' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU B 191 " --> pdb=" O GLU B 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU B 192 " --> pdb=" O LYS B 188 " (cutoff:3.500A) Processing helix chain 'C' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR C 29 " --> pdb=" O GLU C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE C 36 " --> pdb=" O TYR C 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL C 37 " --> pdb=" O GLY C 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 32 through 37' Processing helix chain 'C' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU C 92 " --> pdb=" O GLU C 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU C 93 " --> pdb=" O LEU C 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG C 94 " --> pdb=" O ASP C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 121 Processing helix chain 'C' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU C 148 " --> pdb=" O THR C 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU C 149 " --> pdb=" O PRO C 145 " (cutoff:3.500A) Processing helix chain 'C' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU C 183 " --> pdb=" O ASN C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU C 191 " --> pdb=" O GLU C 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU C 192 " --> pdb=" O LYS C 188 " (cutoff:3.500A) Processing helix chain 'D' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR D 29 " --> pdb=" O GLU D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE D 36 " --> pdb=" O TYR D 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL D 37 " --> pdb=" O GLY D 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 32 through 37' Processing helix chain 'D' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU D 92 " --> pdb=" O GLU D 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU D 93 " --> pdb=" O LEU D 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG D 94 " --> pdb=" O ASP D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 121 Processing helix chain 'D' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU D 148 " --> pdb=" O THR D 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU D 149 " --> pdb=" O PRO D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU D 183 " --> pdb=" O ASN D 179 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU D 191 " --> pdb=" O GLU D 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU D 192 " --> pdb=" O LYS D 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR E 29 " --> pdb=" O GLU E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE E 36 " --> pdb=" O TYR E 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL E 37 " --> pdb=" O GLY E 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 32 through 37' Processing helix chain 'E' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU E 92 " --> pdb=" O GLU E 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU E 93 " --> pdb=" O LEU E 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 121 Processing helix chain 'E' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU E 148 " --> pdb=" O THR E 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU E 149 " --> pdb=" O PRO E 145 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU E 183 " --> pdb=" O ASN E 179 " (cutoff:3.500A) Processing helix chain 'E' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU E 191 " --> pdb=" O GLU E 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU E 192 " --> pdb=" O LYS E 188 " (cutoff:3.500A) Processing helix chain 'F' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR F 29 " --> pdb=" O GLU F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE F 36 " --> pdb=" O TYR F 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL F 37 " --> pdb=" O GLY F 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 32 through 37' Processing helix chain 'F' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU F 92 " --> pdb=" O GLU F 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU F 93 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG F 94 " --> pdb=" O ASP F 90 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 121 Processing helix chain 'F' and resid 144 through 163 removed outlier: 3.510A pdb=" N LEU F 148 " --> pdb=" O THR F 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU F 149 " --> pdb=" O PRO F 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU F 183 " --> pdb=" O ASN F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU F 192 " --> pdb=" O LYS F 188 " (cutoff:3.500A) Processing helix chain 'G' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR G 29 " --> pdb=" O GLU G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE G 36 " --> pdb=" O TYR G 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL G 37 " --> pdb=" O GLY G 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 32 through 37' Processing helix chain 'G' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU G 92 " --> pdb=" O GLU G 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU G 93 " --> pdb=" O LEU G 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG G 94 " --> pdb=" O ASP G 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 121 Processing helix chain 'G' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU G 148 " --> pdb=" O THR G 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU G 149 " --> pdb=" O PRO G 145 " (cutoff:3.500A) Processing helix chain 'G' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU G 183 " --> pdb=" O ASN G 179 " (cutoff:3.500A) Processing helix chain 'G' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU G 191 " --> pdb=" O GLU G 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU G 192 " --> pdb=" O LYS G 188 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 31 removed outlier: 3.816A pdb=" N THR H 29 " --> pdb=" O GLU H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE H 36 " --> pdb=" O TYR H 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL H 37 " --> pdb=" O GLY H 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 32 through 37' Processing helix chain 'H' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU H 92 " --> pdb=" O GLU H 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU H 93 " --> pdb=" O LEU H 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG H 94 " --> pdb=" O ASP H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 121 Processing helix chain 'H' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU H 148 " --> pdb=" O THR H 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU H 149 " --> pdb=" O PRO H 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU H 183 " --> pdb=" O ASN H 179 " (cutoff:3.500A) Processing helix chain 'H' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU H 191 " --> pdb=" O GLU H 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU H 192 " --> pdb=" O LYS H 188 " (cutoff:3.500A) Processing helix chain 'I' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR I 29 " --> pdb=" O GLU I 25 " (cutoff:3.500A) Processing helix chain 'I' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE I 36 " --> pdb=" O TYR I 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL I 37 " --> pdb=" O GLY I 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 32 through 37' Processing helix chain 'I' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU I 92 " --> pdb=" O GLU I 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU I 93 " --> pdb=" O LEU I 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 121 Processing helix chain 'I' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU I 148 " --> pdb=" O THR I 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU I 149 " --> pdb=" O PRO I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 173 through 184 removed outlier: 3.595A pdb=" N GLU I 183 " --> pdb=" O ASN I 179 " (cutoff:3.500A) Processing helix chain 'I' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU I 191 " --> pdb=" O GLU I 187 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU I 192 " --> pdb=" O LYS I 188 " (cutoff:3.500A) Processing helix chain 'J' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR J 29 " --> pdb=" O GLU J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE J 36 " --> pdb=" O TYR J 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL J 37 " --> pdb=" O GLY J 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 32 through 37' Processing helix chain 'J' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU J 92 " --> pdb=" O GLU J 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU J 93 " --> pdb=" O LEU J 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 121 Processing helix chain 'J' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU J 148 " --> pdb=" O THR J 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU J 149 " --> pdb=" O PRO J 145 " (cutoff:3.500A) Processing helix chain 'J' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU J 183 " --> pdb=" O ASN J 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU J 191 " --> pdb=" O GLU J 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU J 192 " --> pdb=" O LYS J 188 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE K 36 " --> pdb=" O TYR K 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL K 37 " --> pdb=" O GLY K 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 32 through 37' Processing helix chain 'K' and resid 85 through 95 removed outlier: 4.177A pdb=" N LEU K 92 " --> pdb=" O GLU K 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU K 93 " --> pdb=" O LEU K 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 121 Processing helix chain 'K' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU K 148 " --> pdb=" O THR K 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU K 149 " --> pdb=" O PRO K 145 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU K 183 " --> pdb=" O ASN K 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU K 191 " --> pdb=" O GLU K 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU K 192 " --> pdb=" O LYS K 188 " (cutoff:3.500A) Processing helix chain 'L' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR L 29 " --> pdb=" O GLU L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE L 36 " --> pdb=" O TYR L 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL L 37 " --> pdb=" O GLY L 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 32 through 37' Processing helix chain 'L' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU L 92 " --> pdb=" O GLU L 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU L 93 " --> pdb=" O LEU L 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG L 94 " --> pdb=" O ASP L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 121 Processing helix chain 'L' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU L 148 " --> pdb=" O THR L 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU L 149 " --> pdb=" O PRO L 145 " (cutoff:3.500A) Processing helix chain 'L' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU L 183 " --> pdb=" O ASN L 179 " (cutoff:3.500A) Processing helix chain 'L' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU L 191 " --> pdb=" O GLU L 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU L 192 " --> pdb=" O LYS L 188 " (cutoff:3.500A) Processing helix chain 'M' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR M 29 " --> pdb=" O GLU M 25 " (cutoff:3.500A) Processing helix chain 'M' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE M 36 " --> pdb=" O TYR M 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL M 37 " --> pdb=" O GLY M 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 32 through 37' Processing helix chain 'M' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU M 92 " --> pdb=" O GLU M 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU M 93 " --> pdb=" O LEU M 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG M 94 " --> pdb=" O ASP M 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 101 through 121 Processing helix chain 'M' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU M 148 " --> pdb=" O THR M 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU M 149 " --> pdb=" O PRO M 145 " (cutoff:3.500A) Processing helix chain 'M' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU M 183 " --> pdb=" O ASN M 179 " (cutoff:3.500A) Processing helix chain 'M' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU M 191 " --> pdb=" O GLU M 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU M 192 " --> pdb=" O LYS M 188 " (cutoff:3.500A) Processing helix chain 'N' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR N 29 " --> pdb=" O GLU N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE N 36 " --> pdb=" O TYR N 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL N 37 " --> pdb=" O GLY N 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 32 through 37' Processing helix chain 'N' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU N 92 " --> pdb=" O GLU N 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU N 93 " --> pdb=" O LEU N 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 101 through 121 Processing helix chain 'N' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU N 148 " --> pdb=" O THR N 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU N 149 " --> pdb=" O PRO N 145 " (cutoff:3.500A) Processing helix chain 'N' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU N 183 " --> pdb=" O ASN N 179 " (cutoff:3.500A) Processing helix chain 'N' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU N 191 " --> pdb=" O GLU N 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU N 192 " --> pdb=" O LYS N 188 " (cutoff:3.500A) Processing helix chain 'O' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR O 29 " --> pdb=" O GLU O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE O 36 " --> pdb=" O TYR O 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL O 37 " --> pdb=" O GLY O 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 32 through 37' Processing helix chain 'O' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU O 92 " --> pdb=" O GLU O 88 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU O 93 " --> pdb=" O LEU O 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG O 94 " --> pdb=" O ASP O 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 121 Processing helix chain 'O' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU O 148 " --> pdb=" O THR O 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU O 149 " --> pdb=" O PRO O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU O 183 " --> pdb=" O ASN O 179 " (cutoff:3.500A) Processing helix chain 'O' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU O 191 " --> pdb=" O GLU O 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU O 192 " --> pdb=" O LYS O 188 " (cutoff:3.500A) Processing helix chain 'P' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR P 29 " --> pdb=" O GLU P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE P 36 " --> pdb=" O TYR P 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL P 37 " --> pdb=" O GLY P 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 32 through 37' Processing helix chain 'P' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU P 92 " --> pdb=" O GLU P 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU P 93 " --> pdb=" O LEU P 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG P 94 " --> pdb=" O ASP P 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 101 through 121 Processing helix chain 'P' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU P 148 " --> pdb=" O THR P 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU P 149 " --> pdb=" O PRO P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 184 removed outlier: 3.595A pdb=" N GLU P 183 " --> pdb=" O ASN P 179 " (cutoff:3.500A) Processing helix chain 'P' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU P 191 " --> pdb=" O GLU P 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU P 192 " --> pdb=" O LYS P 188 " (cutoff:3.500A) Processing helix chain 'Q' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR Q 29 " --> pdb=" O GLU Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE Q 36 " --> pdb=" O TYR Q 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL Q 37 " --> pdb=" O GLY Q 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 32 through 37' Processing helix chain 'Q' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU Q 92 " --> pdb=" O GLU Q 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU Q 93 " --> pdb=" O LEU Q 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 101 through 121 Processing helix chain 'Q' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU Q 148 " --> pdb=" O THR Q 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU Q 149 " --> pdb=" O PRO Q 145 " (cutoff:3.500A) Processing helix chain 'Q' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU Q 183 " --> pdb=" O ASN Q 179 " (cutoff:3.500A) Processing helix chain 'Q' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU Q 191 " --> pdb=" O GLU Q 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU Q 192 " --> pdb=" O LYS Q 188 " (cutoff:3.500A) Processing helix chain 'R' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR R 29 " --> pdb=" O GLU R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE R 36 " --> pdb=" O TYR R 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL R 37 " --> pdb=" O GLY R 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 32 through 37' Processing helix chain 'R' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU R 92 " --> pdb=" O GLU R 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 121 Processing helix chain 'R' and resid 144 through 163 removed outlier: 3.510A pdb=" N LEU R 148 " --> pdb=" O THR R 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU R 149 " --> pdb=" O PRO R 145 " (cutoff:3.500A) Processing helix chain 'R' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU R 183 " --> pdb=" O ASN R 179 " (cutoff:3.500A) Processing helix chain 'R' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU R 191 " --> pdb=" O GLU R 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU R 192 " --> pdb=" O LYS R 188 " (cutoff:3.500A) Processing helix chain 'S' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR S 29 " --> pdb=" O GLU S 25 " (cutoff:3.500A) Processing helix chain 'S' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE S 36 " --> pdb=" O TYR S 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL S 37 " --> pdb=" O GLY S 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 32 through 37' Processing helix chain 'S' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU S 92 " --> pdb=" O GLU S 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU S 93 " --> pdb=" O LEU S 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG S 94 " --> pdb=" O ASP S 90 " (cutoff:3.500A) Processing helix chain 'S' and resid 101 through 121 Processing helix chain 'S' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU S 148 " --> pdb=" O THR S 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU S 149 " --> pdb=" O PRO S 145 " (cutoff:3.500A) Processing helix chain 'S' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU S 183 " --> pdb=" O ASN S 179 " (cutoff:3.500A) Processing helix chain 'S' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU S 191 " --> pdb=" O GLU S 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU S 192 " --> pdb=" O LYS S 188 " (cutoff:3.500A) Processing helix chain 'T' and resid 12 through 31 removed outlier: 3.816A pdb=" N THR T 29 " --> pdb=" O GLU T 25 " (cutoff:3.500A) Processing helix chain 'T' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE T 36 " --> pdb=" O TYR T 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL T 37 " --> pdb=" O GLY T 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 32 through 37' Processing helix chain 'T' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU T 92 " --> pdb=" O GLU T 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU T 93 " --> pdb=" O LEU T 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 121 Processing helix chain 'T' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU T 148 " --> pdb=" O THR T 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU T 149 " --> pdb=" O PRO T 145 " (cutoff:3.500A) Processing helix chain 'T' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU T 183 " --> pdb=" O ASN T 179 " (cutoff:3.500A) Processing helix chain 'T' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU T 191 " --> pdb=" O GLU T 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU T 192 " --> pdb=" O LYS T 188 " (cutoff:3.500A) Processing helix chain 'U' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR U 29 " --> pdb=" O GLU U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE U 36 " --> pdb=" O TYR U 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL U 37 " --> pdb=" O GLY U 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 32 through 37' Processing helix chain 'U' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU U 92 " --> pdb=" O GLU U 88 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU U 93 " --> pdb=" O LEU U 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG U 94 " --> pdb=" O ASP U 90 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 121 Processing helix chain 'U' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU U 148 " --> pdb=" O THR U 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU U 149 " --> pdb=" O PRO U 145 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU U 183 " --> pdb=" O ASN U 179 " (cutoff:3.500A) Processing helix chain 'U' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU U 191 " --> pdb=" O GLU U 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU U 192 " --> pdb=" O LYS U 188 " (cutoff:3.500A) Processing helix chain 'V' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR V 29 " --> pdb=" O GLU V 25 " (cutoff:3.500A) Processing helix chain 'V' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE V 36 " --> pdb=" O TYR V 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL V 37 " --> pdb=" O GLY V 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 32 through 37' Processing helix chain 'V' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU V 92 " --> pdb=" O GLU V 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU V 93 " --> pdb=" O LEU V 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG V 94 " --> pdb=" O ASP V 90 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 121 Processing helix chain 'V' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU V 148 " --> pdb=" O THR V 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU V 149 " --> pdb=" O PRO V 145 " (cutoff:3.500A) Processing helix chain 'V' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU V 183 " --> pdb=" O ASN V 179 " (cutoff:3.500A) Processing helix chain 'V' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU V 191 " --> pdb=" O GLU V 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU V 192 " --> pdb=" O LYS V 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR W 29 " --> pdb=" O GLU W 25 " (cutoff:3.500A) Processing helix chain 'W' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE W 36 " --> pdb=" O TYR W 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL W 37 " --> pdb=" O GLY W 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 32 through 37' Processing helix chain 'W' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU W 92 " --> pdb=" O GLU W 88 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU W 93 " --> pdb=" O LEU W 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 101 through 121 Processing helix chain 'W' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU W 148 " --> pdb=" O THR W 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU W 149 " --> pdb=" O PRO W 145 " (cutoff:3.500A) Processing helix chain 'W' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU W 183 " --> pdb=" O ASN W 179 " (cutoff:3.500A) Processing helix chain 'W' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU W 191 " --> pdb=" O GLU W 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU W 192 " --> pdb=" O LYS W 188 " (cutoff:3.500A) Processing helix chain 'X' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR X 29 " --> pdb=" O GLU X 25 " (cutoff:3.500A) Processing helix chain 'X' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE X 36 " --> pdb=" O TYR X 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL X 37 " --> pdb=" O GLY X 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 32 through 37' Processing helix chain 'X' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU X 92 " --> pdb=" O GLU X 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU X 93 " --> pdb=" O LEU X 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG X 94 " --> pdb=" O ASP X 90 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 121 Processing helix chain 'X' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU X 148 " --> pdb=" O THR X 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU X 149 " --> pdb=" O PRO X 145 " (cutoff:3.500A) Processing helix chain 'X' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU X 183 " --> pdb=" O ASN X 179 " (cutoff:3.500A) Processing helix chain 'X' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU X 191 " --> pdb=" O GLU X 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU X 192 " --> pdb=" O LYS X 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR Y 29 " --> pdb=" O GLU Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE Y 36 " --> pdb=" O TYR Y 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 32 through 37' Processing helix chain 'Y' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU Y 92 " --> pdb=" O GLU Y 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU Y 93 " --> pdb=" O LEU Y 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 101 through 121 Processing helix chain 'Y' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU Y 148 " --> pdb=" O THR Y 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU Y 149 " --> pdb=" O PRO Y 145 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU Y 183 " --> pdb=" O ASN Y 179 " (cutoff:3.500A) Processing helix chain 'Y' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU Y 191 " --> pdb=" O GLU Y 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU Y 192 " --> pdb=" O LYS Y 188 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR Z 29 " --> pdb=" O GLU Z 25 " (cutoff:3.500A) Processing helix chain 'Z' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE Z 36 " --> pdb=" O TYR Z 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL Z 37 " --> pdb=" O GLY Z 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 32 through 37' Processing helix chain 'Z' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU Z 92 " --> pdb=" O GLU Z 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU Z 93 " --> pdb=" O LEU Z 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG Z 94 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 101 through 121 Processing helix chain 'Z' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU Z 148 " --> pdb=" O THR Z 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU Z 149 " --> pdb=" O PRO Z 145 " (cutoff:3.500A) Processing helix chain 'Z' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU Z 183 " --> pdb=" O ASN Z 179 " (cutoff:3.500A) Processing helix chain 'Z' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU Z 191 " --> pdb=" O GLU Z 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU Z 192 " --> pdb=" O LYS Z 188 " (cutoff:3.500A) Processing helix chain '0' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR 0 29 " --> pdb=" O GLU 0 25 " (cutoff:3.500A) Processing helix chain '0' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE 0 36 " --> pdb=" O TYR 0 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 0 37 " --> pdb=" O GLY 0 33 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 32 through 37' Processing helix chain '0' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU 0 92 " --> pdb=" O GLU 0 88 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU 0 93 " --> pdb=" O LEU 0 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG 0 94 " --> pdb=" O ASP 0 90 " (cutoff:3.500A) Processing helix chain '0' and resid 101 through 121 Processing helix chain '0' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU 0 148 " --> pdb=" O THR 0 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 0 149 " --> pdb=" O PRO 0 145 " (cutoff:3.500A) Processing helix chain '0' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU 0 183 " --> pdb=" O ASN 0 179 " (cutoff:3.500A) Processing helix chain '0' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 0 191 " --> pdb=" O GLU 0 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU 0 192 " --> pdb=" O LYS 0 188 " (cutoff:3.500A) Processing helix chain '1' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR 1 29 " --> pdb=" O GLU 1 25 " (cutoff:3.500A) Processing helix chain '1' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE 1 36 " --> pdb=" O TYR 1 32 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL 1 37 " --> pdb=" O GLY 1 33 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 32 through 37' Processing helix chain '1' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU 1 92 " --> pdb=" O GLU 1 88 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU 1 93 " --> pdb=" O LEU 1 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG 1 94 " --> pdb=" O ASP 1 90 " (cutoff:3.500A) Processing helix chain '1' and resid 101 through 121 Processing helix chain '1' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU 1 148 " --> pdb=" O THR 1 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 1 149 " --> pdb=" O PRO 1 145 " (cutoff:3.500A) Processing helix chain '1' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU 1 183 " --> pdb=" O ASN 1 179 " (cutoff:3.500A) Processing helix chain '1' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU 1 191 " --> pdb=" O GLU 1 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU 1 192 " --> pdb=" O LYS 1 188 " (cutoff:3.500A) Processing helix chain '2' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR 2 29 " --> pdb=" O GLU 2 25 " (cutoff:3.500A) Processing helix chain '2' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE 2 36 " --> pdb=" O TYR 2 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 2 37 " --> pdb=" O GLY 2 33 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 32 through 37' Processing helix chain '2' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU 2 92 " --> pdb=" O GLU 2 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU 2 93 " --> pdb=" O LEU 2 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG 2 94 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) Processing helix chain '2' and resid 101 through 121 Processing helix chain '2' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU 2 148 " --> pdb=" O THR 2 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 2 149 " --> pdb=" O PRO 2 145 " (cutoff:3.500A) Processing helix chain '2' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU 2 183 " --> pdb=" O ASN 2 179 " (cutoff:3.500A) Processing helix chain '2' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 2 191 " --> pdb=" O GLU 2 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU 2 192 " --> pdb=" O LYS 2 188 " (cutoff:3.500A) Processing helix chain '3' and resid 12 through 31 removed outlier: 3.816A pdb=" N THR 3 29 " --> pdb=" O GLU 3 25 " (cutoff:3.500A) Processing helix chain '3' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE 3 36 " --> pdb=" O TYR 3 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 3 37 " --> pdb=" O GLY 3 33 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 32 through 37' Processing helix chain '3' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU 3 92 " --> pdb=" O GLU 3 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU 3 93 " --> pdb=" O LEU 3 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG 3 94 " --> pdb=" O ASP 3 90 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 121 Processing helix chain '3' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU 3 148 " --> pdb=" O THR 3 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 3 149 " --> pdb=" O PRO 3 145 " (cutoff:3.500A) Processing helix chain '3' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU 3 183 " --> pdb=" O ASN 3 179 " (cutoff:3.500A) Processing helix chain '3' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 3 191 " --> pdb=" O GLU 3 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU 3 192 " --> pdb=" O LYS 3 188 " (cutoff:3.500A) Processing helix chain '4' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR 4 29 " --> pdb=" O GLU 4 25 " (cutoff:3.500A) Processing helix chain '4' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE 4 36 " --> pdb=" O TYR 4 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL 4 37 " --> pdb=" O GLY 4 33 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 32 through 37' Processing helix chain '4' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU 4 92 " --> pdb=" O GLU 4 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU 4 93 " --> pdb=" O LEU 4 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG 4 94 " --> pdb=" O ASP 4 90 " (cutoff:3.500A) Processing helix chain '4' and resid 101 through 121 Processing helix chain '4' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU 4 148 " --> pdb=" O THR 4 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 4 149 " --> pdb=" O PRO 4 145 " (cutoff:3.500A) Processing helix chain '4' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU 4 183 " --> pdb=" O ASN 4 179 " (cutoff:3.500A) Processing helix chain '4' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 4 191 " --> pdb=" O GLU 4 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU 4 192 " --> pdb=" O LYS 4 188 " (cutoff:3.500A) Processing helix chain '5' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR 5 29 " --> pdb=" O GLU 5 25 " (cutoff:3.500A) Processing helix chain '5' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE 5 36 " --> pdb=" O TYR 5 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 5 37 " --> pdb=" O GLY 5 33 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 32 through 37' Processing helix chain '5' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU 5 92 " --> pdb=" O GLU 5 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU 5 93 " --> pdb=" O LEU 5 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG 5 94 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) Processing helix chain '5' and resid 101 through 121 Processing helix chain '5' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU 5 148 " --> pdb=" O THR 5 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 5 149 " --> pdb=" O PRO 5 145 " (cutoff:3.500A) Processing helix chain '5' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU 5 183 " --> pdb=" O ASN 5 179 " (cutoff:3.500A) Processing helix chain '5' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 5 191 " --> pdb=" O GLU 5 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU 5 192 " --> pdb=" O LYS 5 188 " (cutoff:3.500A) Processing helix chain '6' and resid 12 through 31 removed outlier: 3.816A pdb=" N THR 6 29 " --> pdb=" O GLU 6 25 " (cutoff:3.500A) Processing helix chain '6' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE 6 36 " --> pdb=" O TYR 6 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 6 37 " --> pdb=" O GLY 6 33 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 32 through 37' Processing helix chain '6' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU 6 92 " --> pdb=" O GLU 6 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU 6 93 " --> pdb=" O LEU 6 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG 6 94 " --> pdb=" O ASP 6 90 " (cutoff:3.500A) Processing helix chain '6' and resid 101 through 121 Processing helix chain '6' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU 6 148 " --> pdb=" O THR 6 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 6 149 " --> pdb=" O PRO 6 145 " (cutoff:3.500A) Processing helix chain '6' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU 6 183 " --> pdb=" O ASN 6 179 " (cutoff:3.500A) Processing helix chain '6' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 6 191 " --> pdb=" O GLU 6 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU 6 192 " --> pdb=" O LYS 6 188 " (cutoff:3.500A) Processing helix chain '7' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR 7 29 " --> pdb=" O GLU 7 25 " (cutoff:3.500A) Processing helix chain '7' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE 7 36 " --> pdb=" O TYR 7 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 7 37 " --> pdb=" O GLY 7 33 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 32 through 37' Processing helix chain '7' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU 7 92 " --> pdb=" O GLU 7 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU 7 93 " --> pdb=" O LEU 7 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG 7 94 " --> pdb=" O ASP 7 90 " (cutoff:3.500A) Processing helix chain '7' and resid 101 through 121 Processing helix chain '7' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU 7 148 " --> pdb=" O THR 7 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 7 149 " --> pdb=" O PRO 7 145 " (cutoff:3.500A) Processing helix chain '7' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU 7 183 " --> pdb=" O ASN 7 179 " (cutoff:3.500A) Processing helix chain '7' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 7 191 " --> pdb=" O GLU 7 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU 7 192 " --> pdb=" O LYS 7 188 " (cutoff:3.500A) Processing helix chain '8' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR 8 29 " --> pdb=" O GLU 8 25 " (cutoff:3.500A) Processing helix chain '8' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE 8 36 " --> pdb=" O TYR 8 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 8 37 " --> pdb=" O GLY 8 33 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 32 through 37' Processing helix chain '8' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU 8 92 " --> pdb=" O GLU 8 88 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU 8 93 " --> pdb=" O LEU 8 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG 8 94 " --> pdb=" O ASP 8 90 " (cutoff:3.500A) Processing helix chain '8' and resid 101 through 121 Processing helix chain '8' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU 8 148 " --> pdb=" O THR 8 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 8 149 " --> pdb=" O PRO 8 145 " (cutoff:3.500A) Processing helix chain '8' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU 8 183 " --> pdb=" O ASN 8 179 " (cutoff:3.500A) Processing helix chain '8' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 8 191 " --> pdb=" O GLU 8 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU 8 192 " --> pdb=" O LYS 8 188 " (cutoff:3.500A) Processing helix chain '9' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR 9 29 " --> pdb=" O GLU 9 25 " (cutoff:3.500A) Processing helix chain '9' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE 9 36 " --> pdb=" O TYR 9 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL 9 37 " --> pdb=" O GLY 9 33 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 32 through 37' Processing helix chain '9' and resid 85 through 95 removed outlier: 4.177A pdb=" N LEU 9 92 " --> pdb=" O GLU 9 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU 9 93 " --> pdb=" O LEU 9 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG 9 94 " --> pdb=" O ASP 9 90 " (cutoff:3.500A) Processing helix chain '9' and resid 101 through 121 Processing helix chain '9' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU 9 148 " --> pdb=" O THR 9 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU 9 149 " --> pdb=" O PRO 9 145 " (cutoff:3.500A) Processing helix chain '9' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU 9 183 " --> pdb=" O ASN 9 179 " (cutoff:3.500A) Processing helix chain '9' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU 9 191 " --> pdb=" O GLU 9 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU 9 192 " --> pdb=" O LYS 9 188 " (cutoff:3.500A) Processing helix chain 'a' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR a 29 " --> pdb=" O GLU a 25 " (cutoff:3.500A) Processing helix chain 'a' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE a 36 " --> pdb=" O TYR a 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL a 37 " --> pdb=" O GLY a 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 32 through 37' Processing helix chain 'a' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU a 92 " --> pdb=" O GLU a 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU a 93 " --> pdb=" O LEU a 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG a 94 " --> pdb=" O ASP a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 101 through 121 Processing helix chain 'a' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU a 148 " --> pdb=" O THR a 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU a 149 " --> pdb=" O PRO a 145 " (cutoff:3.500A) Processing helix chain 'a' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU a 183 " --> pdb=" O ASN a 179 " (cutoff:3.500A) Processing helix chain 'a' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU a 191 " --> pdb=" O GLU a 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU a 192 " --> pdb=" O LYS a 188 " (cutoff:3.500A) Processing helix chain 'b' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR b 29 " --> pdb=" O GLU b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE b 36 " --> pdb=" O TYR b 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL b 37 " --> pdb=" O GLY b 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 32 through 37' Processing helix chain 'b' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU b 92 " --> pdb=" O GLU b 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU b 93 " --> pdb=" O LEU b 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG b 94 " --> pdb=" O ASP b 90 " (cutoff:3.500A) Processing helix chain 'b' and resid 101 through 121 Processing helix chain 'b' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU b 148 " --> pdb=" O THR b 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU b 149 " --> pdb=" O PRO b 145 " (cutoff:3.500A) Processing helix chain 'b' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU b 183 " --> pdb=" O ASN b 179 " (cutoff:3.500A) Processing helix chain 'b' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU b 191 " --> pdb=" O GLU b 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU b 192 " --> pdb=" O LYS b 188 " (cutoff:3.500A) Processing helix chain 'c' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR c 29 " --> pdb=" O GLU c 25 " (cutoff:3.500A) Processing helix chain 'c' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE c 36 " --> pdb=" O TYR c 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL c 37 " --> pdb=" O GLY c 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 32 through 37' Processing helix chain 'c' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU c 92 " --> pdb=" O GLU c 88 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU c 93 " --> pdb=" O LEU c 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG c 94 " --> pdb=" O ASP c 90 " (cutoff:3.500A) Processing helix chain 'c' and resid 101 through 121 Processing helix chain 'c' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU c 148 " --> pdb=" O THR c 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU c 149 " --> pdb=" O PRO c 145 " (cutoff:3.500A) Processing helix chain 'c' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU c 183 " --> pdb=" O ASN c 179 " (cutoff:3.500A) Processing helix chain 'c' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU c 191 " --> pdb=" O GLU c 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU c 192 " --> pdb=" O LYS c 188 " (cutoff:3.500A) Processing helix chain 'd' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR d 29 " --> pdb=" O GLU d 25 " (cutoff:3.500A) Processing helix chain 'd' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE d 36 " --> pdb=" O TYR d 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL d 37 " --> pdb=" O GLY d 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 32 through 37' Processing helix chain 'd' and resid 85 through 95 removed outlier: 4.177A pdb=" N LEU d 92 " --> pdb=" O GLU d 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU d 93 " --> pdb=" O LEU d 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG d 94 " --> pdb=" O ASP d 90 " (cutoff:3.500A) Processing helix chain 'd' and resid 101 through 121 Processing helix chain 'd' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU d 148 " --> pdb=" O THR d 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU d 149 " --> pdb=" O PRO d 145 " (cutoff:3.500A) Processing helix chain 'd' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU d 183 " --> pdb=" O ASN d 179 " (cutoff:3.500A) Processing helix chain 'd' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU d 191 " --> pdb=" O GLU d 187 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU d 192 " --> pdb=" O LYS d 188 " (cutoff:3.500A) Processing helix chain 'e' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR e 29 " --> pdb=" O GLU e 25 " (cutoff:3.500A) Processing helix chain 'e' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE e 36 " --> pdb=" O TYR e 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL e 37 " --> pdb=" O GLY e 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 32 through 37' Processing helix chain 'e' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU e 92 " --> pdb=" O GLU e 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU e 93 " --> pdb=" O LEU e 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG e 94 " --> pdb=" O ASP e 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 121 Processing helix chain 'e' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU e 148 " --> pdb=" O THR e 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU e 149 " --> pdb=" O PRO e 145 " (cutoff:3.500A) Processing helix chain 'e' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU e 183 " --> pdb=" O ASN e 179 " (cutoff:3.500A) Processing helix chain 'e' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU e 191 " --> pdb=" O GLU e 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU e 192 " --> pdb=" O LYS e 188 " (cutoff:3.500A) Processing helix chain 'f' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR f 29 " --> pdb=" O GLU f 25 " (cutoff:3.500A) Processing helix chain 'f' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE f 36 " --> pdb=" O TYR f 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL f 37 " --> pdb=" O GLY f 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 32 through 37' Processing helix chain 'f' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU f 92 " --> pdb=" O GLU f 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU f 93 " --> pdb=" O LEU f 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG f 94 " --> pdb=" O ASP f 90 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 121 Processing helix chain 'f' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU f 148 " --> pdb=" O THR f 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU f 149 " --> pdb=" O PRO f 145 " (cutoff:3.500A) Processing helix chain 'f' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU f 183 " --> pdb=" O ASN f 179 " (cutoff:3.500A) Processing helix chain 'f' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU f 191 " --> pdb=" O GLU f 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU f 192 " --> pdb=" O LYS f 188 " (cutoff:3.500A) Processing helix chain 'g' and resid 12 through 31 removed outlier: 3.814A pdb=" N THR g 29 " --> pdb=" O GLU g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE g 36 " --> pdb=" O TYR g 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL g 37 " --> pdb=" O GLY g 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 32 through 37' Processing helix chain 'g' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU g 92 " --> pdb=" O GLU g 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU g 93 " --> pdb=" O LEU g 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG g 94 " --> pdb=" O ASP g 90 " (cutoff:3.500A) Processing helix chain 'g' and resid 101 through 121 Processing helix chain 'g' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU g 148 " --> pdb=" O THR g 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU g 149 " --> pdb=" O PRO g 145 " (cutoff:3.500A) Processing helix chain 'g' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU g 183 " --> pdb=" O ASN g 179 " (cutoff:3.500A) Processing helix chain 'g' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU g 191 " --> pdb=" O GLU g 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU g 192 " --> pdb=" O LYS g 188 " (cutoff:3.500A) Processing helix chain 'h' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR h 29 " --> pdb=" O GLU h 25 " (cutoff:3.500A) Processing helix chain 'h' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE h 36 " --> pdb=" O TYR h 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL h 37 " --> pdb=" O GLY h 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 32 through 37' Processing helix chain 'h' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU h 92 " --> pdb=" O GLU h 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU h 93 " --> pdb=" O LEU h 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG h 94 " --> pdb=" O ASP h 90 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 121 Processing helix chain 'h' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU h 148 " --> pdb=" O THR h 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU h 149 " --> pdb=" O PRO h 145 " (cutoff:3.500A) Processing helix chain 'h' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU h 183 " --> pdb=" O ASN h 179 " (cutoff:3.500A) Processing helix chain 'h' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU h 191 " --> pdb=" O GLU h 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU h 192 " --> pdb=" O LYS h 188 " (cutoff:3.500A) Processing helix chain 'i' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR i 29 " --> pdb=" O GLU i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE i 36 " --> pdb=" O TYR i 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL i 37 " --> pdb=" O GLY i 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 32 through 37' Processing helix chain 'i' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU i 92 " --> pdb=" O GLU i 88 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU i 93 " --> pdb=" O LEU i 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 121 Processing helix chain 'i' and resid 144 through 163 removed outlier: 3.510A pdb=" N LEU i 148 " --> pdb=" O THR i 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU i 149 " --> pdb=" O PRO i 145 " (cutoff:3.500A) Processing helix chain 'i' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU i 183 " --> pdb=" O ASN i 179 " (cutoff:3.500A) Processing helix chain 'i' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU i 191 " --> pdb=" O GLU i 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU i 192 " --> pdb=" O LYS i 188 " (cutoff:3.500A) Processing helix chain 'j' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR j 29 " --> pdb=" O GLU j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE j 36 " --> pdb=" O TYR j 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL j 37 " --> pdb=" O GLY j 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 32 through 37' Processing helix chain 'j' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU j 92 " --> pdb=" O GLU j 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU j 93 " --> pdb=" O LEU j 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG j 94 " --> pdb=" O ASP j 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 101 through 121 Processing helix chain 'j' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU j 148 " --> pdb=" O THR j 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU j 149 " --> pdb=" O PRO j 145 " (cutoff:3.500A) Processing helix chain 'j' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU j 183 " --> pdb=" O ASN j 179 " (cutoff:3.500A) Processing helix chain 'j' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU j 191 " --> pdb=" O GLU j 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU j 192 " --> pdb=" O LYS j 188 " (cutoff:3.500A) Processing helix chain 'k' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE k 36 " --> pdb=" O TYR k 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL k 37 " --> pdb=" O GLY k 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 32 through 37' Processing helix chain 'k' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU k 92 " --> pdb=" O GLU k 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU k 93 " --> pdb=" O LEU k 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) Processing helix chain 'k' and resid 101 through 121 Processing helix chain 'k' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU k 148 " --> pdb=" O THR k 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU k 149 " --> pdb=" O PRO k 145 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU k 183 " --> pdb=" O ASN k 179 " (cutoff:3.500A) Processing helix chain 'k' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU k 191 " --> pdb=" O GLU k 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU k 192 " --> pdb=" O LYS k 188 " (cutoff:3.500A) Processing helix chain 'l' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR l 29 " --> pdb=" O GLU l 25 " (cutoff:3.500A) Processing helix chain 'l' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE l 36 " --> pdb=" O TYR l 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL l 37 " --> pdb=" O GLY l 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 32 through 37' Processing helix chain 'l' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU l 92 " --> pdb=" O GLU l 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU l 93 " --> pdb=" O LEU l 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG l 94 " --> pdb=" O ASP l 90 " (cutoff:3.500A) Processing helix chain 'l' and resid 101 through 121 Processing helix chain 'l' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU l 148 " --> pdb=" O THR l 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU l 149 " --> pdb=" O PRO l 145 " (cutoff:3.500A) Processing helix chain 'l' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU l 183 " --> pdb=" O ASN l 179 " (cutoff:3.500A) Processing helix chain 'l' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU l 191 " --> pdb=" O GLU l 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU l 192 " --> pdb=" O LYS l 188 " (cutoff:3.500A) Processing helix chain 'm' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR m 29 " --> pdb=" O GLU m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE m 36 " --> pdb=" O TYR m 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL m 37 " --> pdb=" O GLY m 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 32 through 37' Processing helix chain 'm' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU m 92 " --> pdb=" O GLU m 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU m 93 " --> pdb=" O LEU m 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG m 94 " --> pdb=" O ASP m 90 " (cutoff:3.500A) Processing helix chain 'm' and resid 101 through 121 Processing helix chain 'm' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU m 148 " --> pdb=" O THR m 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU m 149 " --> pdb=" O PRO m 145 " (cutoff:3.500A) Processing helix chain 'm' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU m 183 " --> pdb=" O ASN m 179 " (cutoff:3.500A) Processing helix chain 'm' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU m 191 " --> pdb=" O GLU m 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU m 192 " --> pdb=" O LYS m 188 " (cutoff:3.500A) Processing helix chain 'n' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR n 29 " --> pdb=" O GLU n 25 " (cutoff:3.500A) Processing helix chain 'n' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE n 36 " --> pdb=" O TYR n 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL n 37 " --> pdb=" O GLY n 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 32 through 37' Processing helix chain 'n' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU n 92 " --> pdb=" O GLU n 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU n 93 " --> pdb=" O LEU n 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG n 94 " --> pdb=" O ASP n 90 " (cutoff:3.500A) Processing helix chain 'n' and resid 101 through 121 Processing helix chain 'n' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU n 148 " --> pdb=" O THR n 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU n 149 " --> pdb=" O PRO n 145 " (cutoff:3.500A) Processing helix chain 'n' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU n 183 " --> pdb=" O ASN n 179 " (cutoff:3.500A) Processing helix chain 'n' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU n 191 " --> pdb=" O GLU n 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU n 192 " --> pdb=" O LYS n 188 " (cutoff:3.500A) Processing helix chain 'o' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR o 29 " --> pdb=" O GLU o 25 " (cutoff:3.500A) Processing helix chain 'o' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE o 36 " --> pdb=" O TYR o 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL o 37 " --> pdb=" O GLY o 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 32 through 37' Processing helix chain 'o' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU o 92 " --> pdb=" O GLU o 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU o 93 " --> pdb=" O LEU o 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG o 94 " --> pdb=" O ASP o 90 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 121 Processing helix chain 'o' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU o 148 " --> pdb=" O THR o 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU o 149 " --> pdb=" O PRO o 145 " (cutoff:3.500A) Processing helix chain 'o' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU o 183 " --> pdb=" O ASN o 179 " (cutoff:3.500A) Processing helix chain 'o' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU o 191 " --> pdb=" O GLU o 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU o 192 " --> pdb=" O LYS o 188 " (cutoff:3.500A) Processing helix chain 'p' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR p 29 " --> pdb=" O GLU p 25 " (cutoff:3.500A) Processing helix chain 'p' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE p 36 " --> pdb=" O TYR p 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL p 37 " --> pdb=" O GLY p 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 32 through 37' Processing helix chain 'p' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU p 92 " --> pdb=" O GLU p 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU p 93 " --> pdb=" O LEU p 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG p 94 " --> pdb=" O ASP p 90 " (cutoff:3.500A) Processing helix chain 'p' and resid 101 through 121 Processing helix chain 'p' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU p 148 " --> pdb=" O THR p 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU p 149 " --> pdb=" O PRO p 145 " (cutoff:3.500A) Processing helix chain 'p' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU p 183 " --> pdb=" O ASN p 179 " (cutoff:3.500A) Processing helix chain 'p' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU p 191 " --> pdb=" O GLU p 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU p 192 " --> pdb=" O LYS p 188 " (cutoff:3.500A) Processing helix chain 'q' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR q 29 " --> pdb=" O GLU q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE q 36 " --> pdb=" O TYR q 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL q 37 " --> pdb=" O GLY q 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 32 through 37' Processing helix chain 'q' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU q 92 " --> pdb=" O GLU q 88 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU q 93 " --> pdb=" O LEU q 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 121 Processing helix chain 'q' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU q 148 " --> pdb=" O THR q 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU q 149 " --> pdb=" O PRO q 145 " (cutoff:3.500A) Processing helix chain 'q' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU q 183 " --> pdb=" O ASN q 179 " (cutoff:3.500A) Processing helix chain 'q' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU q 191 " --> pdb=" O GLU q 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU q 192 " --> pdb=" O LYS q 188 " (cutoff:3.500A) Processing helix chain 'r' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR r 29 " --> pdb=" O GLU r 25 " (cutoff:3.500A) Processing helix chain 'r' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE r 36 " --> pdb=" O TYR r 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL r 37 " --> pdb=" O GLY r 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 32 through 37' Processing helix chain 'r' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU r 92 " --> pdb=" O GLU r 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU r 93 " --> pdb=" O LEU r 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG r 94 " --> pdb=" O ASP r 90 " (cutoff:3.500A) Processing helix chain 'r' and resid 101 through 121 Processing helix chain 'r' and resid 144 through 163 removed outlier: 3.510A pdb=" N LEU r 148 " --> pdb=" O THR r 144 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU r 149 " --> pdb=" O PRO r 145 " (cutoff:3.500A) Processing helix chain 'r' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU r 183 " --> pdb=" O ASN r 179 " (cutoff:3.500A) Processing helix chain 'r' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU r 191 " --> pdb=" O GLU r 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU r 192 " --> pdb=" O LYS r 188 " (cutoff:3.500A) Processing helix chain 's' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR s 29 " --> pdb=" O GLU s 25 " (cutoff:3.500A) Processing helix chain 's' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE s 36 " --> pdb=" O TYR s 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL s 37 " --> pdb=" O GLY s 33 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 32 through 37' Processing helix chain 's' and resid 85 through 95 removed outlier: 4.177A pdb=" N LEU s 92 " --> pdb=" O GLU s 88 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU s 93 " --> pdb=" O LEU s 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG s 94 " --> pdb=" O ASP s 90 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 121 Processing helix chain 's' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU s 148 " --> pdb=" O THR s 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU s 149 " --> pdb=" O PRO s 145 " (cutoff:3.500A) Processing helix chain 's' and resid 173 through 184 removed outlier: 3.595A pdb=" N GLU s 183 " --> pdb=" O ASN s 179 " (cutoff:3.500A) Processing helix chain 's' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU s 191 " --> pdb=" O GLU s 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU s 192 " --> pdb=" O LYS s 188 " (cutoff:3.500A) Processing helix chain 't' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR t 29 " --> pdb=" O GLU t 25 " (cutoff:3.500A) Processing helix chain 't' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE t 36 " --> pdb=" O TYR t 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL t 37 " --> pdb=" O GLY t 33 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 32 through 37' Processing helix chain 't' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU t 92 " --> pdb=" O GLU t 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU t 93 " --> pdb=" O LEU t 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG t 94 " --> pdb=" O ASP t 90 " (cutoff:3.500A) Processing helix chain 't' and resid 101 through 121 Processing helix chain 't' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU t 148 " --> pdb=" O THR t 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU t 149 " --> pdb=" O PRO t 145 " (cutoff:3.500A) Processing helix chain 't' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU t 183 " --> pdb=" O ASN t 179 " (cutoff:3.500A) Processing helix chain 't' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU t 191 " --> pdb=" O GLU t 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU t 192 " --> pdb=" O LYS t 188 " (cutoff:3.500A) Processing helix chain 'u' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR u 29 " --> pdb=" O GLU u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 32 through 37 removed outlier: 4.676A pdb=" N PHE u 36 " --> pdb=" O TYR u 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL u 37 " --> pdb=" O GLY u 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 32 through 37' Processing helix chain 'u' and resid 85 through 95 removed outlier: 4.179A pdb=" N LEU u 92 " --> pdb=" O GLU u 88 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU u 93 " --> pdb=" O LEU u 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG u 94 " --> pdb=" O ASP u 90 " (cutoff:3.500A) Processing helix chain 'u' and resid 101 through 121 Processing helix chain 'u' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU u 148 " --> pdb=" O THR u 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU u 149 " --> pdb=" O PRO u 145 " (cutoff:3.500A) Processing helix chain 'u' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU u 183 " --> pdb=" O ASN u 179 " (cutoff:3.500A) Processing helix chain 'u' and resid 187 through 195 removed outlier: 6.208A pdb=" N GLU u 191 " --> pdb=" O GLU u 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU u 192 " --> pdb=" O LYS u 188 " (cutoff:3.500A) Processing helix chain 'v' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR v 29 " --> pdb=" O GLU v 25 " (cutoff:3.500A) Processing helix chain 'v' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE v 36 " --> pdb=" O TYR v 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL v 37 " --> pdb=" O GLY v 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 32 through 37' Processing helix chain 'v' and resid 85 through 95 removed outlier: 4.177A pdb=" N LEU v 92 " --> pdb=" O GLU v 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU v 93 " --> pdb=" O LEU v 89 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG v 94 " --> pdb=" O ASP v 90 " (cutoff:3.500A) Processing helix chain 'v' and resid 101 through 121 Processing helix chain 'v' and resid 144 through 163 removed outlier: 3.511A pdb=" N LEU v 148 " --> pdb=" O THR v 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU v 149 " --> pdb=" O PRO v 145 " (cutoff:3.500A) Processing helix chain 'v' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU v 183 " --> pdb=" O ASN v 179 " (cutoff:3.500A) Processing helix chain 'v' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU v 191 " --> pdb=" O GLU v 187 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU v 192 " --> pdb=" O LYS v 188 " (cutoff:3.500A) Processing helix chain 'w' and resid 12 through 31 removed outlier: 3.815A pdb=" N THR w 29 " --> pdb=" O GLU w 25 " (cutoff:3.500A) Processing helix chain 'w' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE w 36 " --> pdb=" O TYR w 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL w 37 " --> pdb=" O GLY w 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 32 through 37' Processing helix chain 'w' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU w 92 " --> pdb=" O GLU w 88 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLU w 93 " --> pdb=" O LEU w 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG w 94 " --> pdb=" O ASP w 90 " (cutoff:3.500A) Processing helix chain 'w' and resid 101 through 121 Processing helix chain 'w' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU w 148 " --> pdb=" O THR w 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU w 149 " --> pdb=" O PRO w 145 " (cutoff:3.500A) Processing helix chain 'w' and resid 173 through 184 removed outlier: 3.597A pdb=" N GLU w 183 " --> pdb=" O ASN w 179 " (cutoff:3.500A) Processing helix chain 'w' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU w 191 " --> pdb=" O GLU w 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU w 192 " --> pdb=" O LYS w 188 " (cutoff:3.500A) Processing helix chain 'x' and resid 12 through 31 removed outlier: 3.816A pdb=" N THR x 29 " --> pdb=" O GLU x 25 " (cutoff:3.500A) Processing helix chain 'x' and resid 32 through 37 removed outlier: 4.675A pdb=" N PHE x 36 " --> pdb=" O TYR x 32 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL x 37 " --> pdb=" O GLY x 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 32 through 37' Processing helix chain 'x' and resid 85 through 95 removed outlier: 4.178A pdb=" N LEU x 92 " --> pdb=" O GLU x 88 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU x 93 " --> pdb=" O LEU x 89 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG x 94 " --> pdb=" O ASP x 90 " (cutoff:3.500A) Processing helix chain 'x' and resid 101 through 121 Processing helix chain 'x' and resid 144 through 163 removed outlier: 3.512A pdb=" N LEU x 148 " --> pdb=" O THR x 144 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU x 149 " --> pdb=" O PRO x 145 " (cutoff:3.500A) Processing helix chain 'x' and resid 173 through 184 removed outlier: 3.596A pdb=" N GLU x 183 " --> pdb=" O ASN x 179 " (cutoff:3.500A) Processing helix chain 'x' and resid 187 through 195 removed outlier: 6.209A pdb=" N GLU x 191 " --> pdb=" O GLU x 187 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU x 192 " --> pdb=" O LYS x 188 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA A 48 " --> pdb=" O LEU A 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS A 71 " --> pdb=" O LEU A 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU A 54 " --> pdb=" O LYS A 71 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG A 137 " --> pdb=" O LEU A 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA A 255 " --> pdb=" O SER A 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA A 208 " --> pdb=" O LEU A 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS A 198 " --> pdb=" O TYR A 168 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP A 217 " --> pdb=" O VAL A 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR A 245 " --> pdb=" O GLY A 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG A 239 " --> pdb=" O GLU A 231 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU A 244 " --> pdb=" O LEU A 78 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA B 48 " --> pdb=" O LEU B 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS B 71 " --> pdb=" O LEU B 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU B 54 " --> pdb=" O LYS B 71 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG B 137 " --> pdb=" O LEU B 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA B 255 " --> pdb=" O SER B 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA B 208 " --> pdb=" O LEU B 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS B 198 " --> pdb=" O TYR B 168 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP B 217 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR B 245 " --> pdb=" O GLY B 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG B 239 " --> pdb=" O GLU B 231 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU B 244 " --> pdb=" O LEU B 78 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA C 48 " --> pdb=" O LEU C 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS C 71 " --> pdb=" O LEU C 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU C 54 " --> pdb=" O LYS C 71 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG C 137 " --> pdb=" O LEU C 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA C 255 " --> pdb=" O SER C 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA C 208 " --> pdb=" O LEU C 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS C 198 " --> pdb=" O TYR C 168 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP C 217 " --> pdb=" O VAL C 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR C 245 " --> pdb=" O GLY C 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG C 239 " --> pdb=" O GLU C 231 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU C 244 " --> pdb=" O LEU C 78 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA D 48 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS D 71 " --> pdb=" O LEU D 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU D 54 " --> pdb=" O LYS D 71 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG D 137 " --> pdb=" O LEU D 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA D 255 " --> pdb=" O SER D 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA D 208 " --> pdb=" O LEU D 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS D 198 " --> pdb=" O TYR D 168 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP D 217 " --> pdb=" O VAL D 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR D 245 " --> pdb=" O GLY D 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG D 239 " --> pdb=" O GLU D 231 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU D 244 " --> pdb=" O LEU D 78 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA E 48 " --> pdb=" O LEU E 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS E 71 " --> pdb=" O LEU E 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU E 54 " --> pdb=" O LYS E 71 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG E 137 " --> pdb=" O LEU E 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA E 255 " --> pdb=" O SER E 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA E 208 " --> pdb=" O LEU E 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS E 198 " --> pdb=" O TYR E 168 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP E 217 " --> pdb=" O VAL E 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR E 245 " --> pdb=" O GLY E 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG E 239 " --> pdb=" O GLU E 231 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU E 244 " --> pdb=" O LEU E 78 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA F 48 " --> pdb=" O LEU F 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS F 71 " --> pdb=" O LEU F 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU F 54 " --> pdb=" O LYS F 71 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG F 137 " --> pdb=" O LEU F 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA F 255 " --> pdb=" O SER F 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA F 208 " --> pdb=" O LEU F 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS F 198 " --> pdb=" O TYR F 168 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP F 217 " --> pdb=" O VAL F 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR F 245 " --> pdb=" O GLY F 223 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ARG F 239 " --> pdb=" O GLU F 231 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU F 244 " --> pdb=" O LEU F 78 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA G 48 " --> pdb=" O LEU G 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS G 71 " --> pdb=" O LEU G 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU G 54 " --> pdb=" O LYS G 71 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG G 137 " --> pdb=" O LEU G 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA G 255 " --> pdb=" O SER G 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA G 208 " --> pdb=" O LEU G 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS G 198 " --> pdb=" O TYR G 168 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP G 217 " --> pdb=" O VAL G 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR G 245 " --> pdb=" O GLY G 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG G 239 " --> pdb=" O GLU G 231 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU G 244 " --> pdb=" O LEU G 78 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA H 48 " --> pdb=" O LEU H 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS H 71 " --> pdb=" O LEU H 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU H 54 " --> pdb=" O LYS H 71 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG H 137 " --> pdb=" O LEU H 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA H 255 " --> pdb=" O SER H 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA H 208 " --> pdb=" O LEU H 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS H 198 " --> pdb=" O TYR H 168 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP H 217 " --> pdb=" O VAL H 251 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N THR H 245 " --> pdb=" O GLY H 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG H 239 " --> pdb=" O GLU H 231 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU H 244 " --> pdb=" O LEU H 78 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA I 48 " --> pdb=" O LEU I 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS I 71 " --> pdb=" O LEU I 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU I 54 " --> pdb=" O LYS I 71 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG I 137 " --> pdb=" O LEU I 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA I 255 " --> pdb=" O SER I 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA I 208 " --> pdb=" O LEU I 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS I 198 " --> pdb=" O TYR I 168 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP I 217 " --> pdb=" O VAL I 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR I 245 " --> pdb=" O GLY I 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG I 239 " --> pdb=" O GLU I 231 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU I 244 " --> pdb=" O LEU I 78 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA J 48 " --> pdb=" O LEU J 75 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS J 71 " --> pdb=" O LEU J 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU J 54 " --> pdb=" O LYS J 71 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 137 through 140 removed outlier: 6.005A pdb=" N ARG J 137 " --> pdb=" O LEU J 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA J 255 " --> pdb=" O SER J 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA J 208 " --> pdb=" O LEU J 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS J 198 " --> pdb=" O TYR J 168 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP J 217 " --> pdb=" O VAL J 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR J 245 " --> pdb=" O GLY J 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG J 239 " --> pdb=" O GLU J 231 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU J 244 " --> pdb=" O LEU J 78 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 48 through 52 removed outlier: 7.421A pdb=" N ALA K 48 " --> pdb=" O LEU K 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS K 71 " --> pdb=" O LEU K 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU K 54 " --> pdb=" O LYS K 71 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG K 137 " --> pdb=" O LEU K 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA K 255 " --> pdb=" O SER K 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA K 208 " --> pdb=" O LEU K 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS K 198 " --> pdb=" O TYR K 168 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP K 217 " --> pdb=" O VAL K 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR K 245 " --> pdb=" O GLY K 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG K 239 " --> pdb=" O GLU K 231 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU K 244 " --> pdb=" O LEU K 78 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA L 48 " --> pdb=" O LEU L 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS L 71 " --> pdb=" O LEU L 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU L 54 " --> pdb=" O LYS L 71 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG L 137 " --> pdb=" O LEU L 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA L 255 " --> pdb=" O SER L 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA L 208 " --> pdb=" O LEU L 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS L 198 " --> pdb=" O TYR L 168 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP L 217 " --> pdb=" O VAL L 251 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N THR L 245 " --> pdb=" O GLY L 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG L 239 " --> pdb=" O GLU L 231 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU L 244 " --> pdb=" O LEU L 78 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA M 48 " --> pdb=" O LEU M 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS M 71 " --> pdb=" O LEU M 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU M 54 " --> pdb=" O LYS M 71 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG M 137 " --> pdb=" O LEU M 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA M 255 " --> pdb=" O SER M 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA M 208 " --> pdb=" O LEU M 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS M 198 " --> pdb=" O TYR M 168 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP M 217 " --> pdb=" O VAL M 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR M 245 " --> pdb=" O GLY M 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG M 239 " --> pdb=" O GLU M 231 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU M 244 " --> pdb=" O LEU M 78 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA N 48 " --> pdb=" O LEU N 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS N 71 " --> pdb=" O LEU N 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU N 54 " --> pdb=" O LYS N 71 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG N 137 " --> pdb=" O LEU N 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA N 255 " --> pdb=" O SER N 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA N 208 " --> pdb=" O LEU N 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS N 198 " --> pdb=" O TYR N 168 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP N 217 " --> pdb=" O VAL N 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR N 245 " --> pdb=" O GLY N 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG N 239 " --> pdb=" O GLU N 231 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU N 244 " --> pdb=" O LEU N 78 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA O 48 " --> pdb=" O LEU O 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS O 71 " --> pdb=" O LEU O 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU O 54 " --> pdb=" O LYS O 71 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG O 137 " --> pdb=" O LEU O 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA O 255 " --> pdb=" O SER O 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA O 208 " --> pdb=" O LEU O 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS O 198 " --> pdb=" O TYR O 168 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP O 217 " --> pdb=" O VAL O 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR O 245 " --> pdb=" O GLY O 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG O 239 " --> pdb=" O GLU O 231 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU O 244 " --> pdb=" O LEU O 78 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA P 48 " --> pdb=" O LEU P 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS P 71 " --> pdb=" O LEU P 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU P 54 " --> pdb=" O LYS P 71 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG P 137 " --> pdb=" O LEU P 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA P 255 " --> pdb=" O SER P 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA P 208 " --> pdb=" O LEU P 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS P 198 " --> pdb=" O TYR P 168 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP P 217 " --> pdb=" O VAL P 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR P 245 " --> pdb=" O GLY P 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG P 239 " --> pdb=" O GLU P 231 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU P 244 " --> pdb=" O LEU P 78 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA Q 48 " --> pdb=" O LEU Q 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS Q 71 " --> pdb=" O LEU Q 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU Q 54 " --> pdb=" O LYS Q 71 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG Q 137 " --> pdb=" O LEU Q 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA Q 255 " --> pdb=" O SER Q 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA Q 208 " --> pdb=" O LEU Q 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS Q 198 " --> pdb=" O TYR Q 168 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP Q 217 " --> pdb=" O VAL Q 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR Q 245 " --> pdb=" O GLY Q 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG Q 239 " --> pdb=" O GLU Q 231 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU Q 244 " --> pdb=" O LEU Q 78 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA R 48 " --> pdb=" O LEU R 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS R 71 " --> pdb=" O LEU R 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU R 54 " --> pdb=" O LYS R 71 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG R 137 " --> pdb=" O LEU R 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA R 255 " --> pdb=" O SER R 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA R 208 " --> pdb=" O LEU R 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS R 198 " --> pdb=" O TYR R 168 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP R 217 " --> pdb=" O VAL R 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR R 245 " --> pdb=" O GLY R 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG R 239 " --> pdb=" O GLU R 231 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU R 244 " --> pdb=" O LEU R 78 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA S 48 " --> pdb=" O LEU S 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS S 71 " --> pdb=" O LEU S 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU S 54 " --> pdb=" O LYS S 71 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG S 137 " --> pdb=" O LEU S 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA S 255 " --> pdb=" O SER S 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA S 208 " --> pdb=" O LEU S 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS S 198 " --> pdb=" O TYR S 168 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP S 217 " --> pdb=" O VAL S 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR S 245 " --> pdb=" O GLY S 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG S 239 " --> pdb=" O GLU S 231 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU S 244 " --> pdb=" O LEU S 78 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA T 48 " --> pdb=" O LEU T 75 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS T 71 " --> pdb=" O LEU T 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU T 54 " --> pdb=" O LYS T 71 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG T 137 " --> pdb=" O LEU T 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA T 255 " --> pdb=" O SER T 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA T 208 " --> pdb=" O LEU T 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS T 198 " --> pdb=" O TYR T 168 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP T 217 " --> pdb=" O VAL T 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR T 245 " --> pdb=" O GLY T 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG T 239 " --> pdb=" O GLU T 231 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU T 244 " --> pdb=" O LEU T 78 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA U 48 " --> pdb=" O LEU U 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS U 71 " --> pdb=" O LEU U 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU U 54 " --> pdb=" O LYS U 71 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG U 137 " --> pdb=" O LEU U 256 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N ALA U 255 " --> pdb=" O SER U 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA U 208 " --> pdb=" O LEU U 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS U 198 " --> pdb=" O TYR U 168 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP U 217 " --> pdb=" O VAL U 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR U 245 " --> pdb=" O GLY U 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG U 239 " --> pdb=" O GLU U 231 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU U 244 " --> pdb=" O LEU U 78 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA V 48 " --> pdb=" O LEU V 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS V 71 " --> pdb=" O LEU V 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU V 54 " --> pdb=" O LYS V 71 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG V 137 " --> pdb=" O LEU V 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA V 255 " --> pdb=" O SER V 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA V 208 " --> pdb=" O LEU V 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS V 198 " --> pdb=" O TYR V 168 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP V 217 " --> pdb=" O VAL V 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR V 245 " --> pdb=" O GLY V 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG V 239 " --> pdb=" O GLU V 231 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU V 244 " --> pdb=" O LEU V 78 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA W 48 " --> pdb=" O LEU W 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS W 71 " --> pdb=" O LEU W 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU W 54 " --> pdb=" O LYS W 71 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG W 137 " --> pdb=" O LEU W 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA W 255 " --> pdb=" O SER W 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA W 208 " --> pdb=" O LEU W 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS W 198 " --> pdb=" O TYR W 168 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP W 217 " --> pdb=" O VAL W 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR W 245 " --> pdb=" O GLY W 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG W 239 " --> pdb=" O GLU W 231 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU W 244 " --> pdb=" O LEU W 78 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA X 48 " --> pdb=" O LEU X 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS X 71 " --> pdb=" O LEU X 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU X 54 " --> pdb=" O LYS X 71 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG X 137 " --> pdb=" O LEU X 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA X 255 " --> pdb=" O SER X 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA X 208 " --> pdb=" O LEU X 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS X 198 " --> pdb=" O TYR X 168 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP X 217 " --> pdb=" O VAL X 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR X 245 " --> pdb=" O GLY X 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG X 239 " --> pdb=" O GLU X 231 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU X 244 " --> pdb=" O LEU X 78 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA Y 48 " --> pdb=" O LEU Y 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS Y 71 " --> pdb=" O LEU Y 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU Y 54 " --> pdb=" O LYS Y 71 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG Y 137 " --> pdb=" O LEU Y 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA Y 255 " --> pdb=" O SER Y 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA Y 208 " --> pdb=" O LEU Y 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS Y 198 " --> pdb=" O TYR Y 168 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP Y 217 " --> pdb=" O VAL Y 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR Y 245 " --> pdb=" O GLY Y 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG Y 239 " --> pdb=" O GLU Y 231 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU Y 244 " --> pdb=" O LEU Y 78 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA Z 48 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS Z 71 " --> pdb=" O LEU Z 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU Z 54 " --> pdb=" O LYS Z 71 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG Z 137 " --> pdb=" O LEU Z 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA Z 255 " --> pdb=" O SER Z 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA Z 208 " --> pdb=" O LEU Z 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS Z 198 " --> pdb=" O TYR Z 168 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP Z 217 " --> pdb=" O VAL Z 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR Z 245 " --> pdb=" O GLY Z 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG Z 239 " --> pdb=" O GLU Z 231 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU Z 244 " --> pdb=" O LEU Z 78 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA 0 48 " --> pdb=" O LEU 0 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS 0 71 " --> pdb=" O LEU 0 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU 0 54 " --> pdb=" O LYS 0 71 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 0 137 " --> pdb=" O LEU 0 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA 0 255 " --> pdb=" O SER 0 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 0 208 " --> pdb=" O LEU 0 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 0 198 " --> pdb=" O TYR 0 168 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP 0 217 " --> pdb=" O VAL 0 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR 0 245 " --> pdb=" O GLY 0 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG 0 239 " --> pdb=" O GLU 0 231 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU 0 244 " --> pdb=" O LEU 0 78 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA 1 48 " --> pdb=" O LEU 1 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS 1 71 " --> pdb=" O LEU 1 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU 1 54 " --> pdb=" O LYS 1 71 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 1 137 " --> pdb=" O LEU 1 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA 1 255 " --> pdb=" O SER 1 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 1 208 " --> pdb=" O LEU 1 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS 1 198 " --> pdb=" O TYR 1 168 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP 1 217 " --> pdb=" O VAL 1 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR 1 245 " --> pdb=" O GLY 1 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG 1 239 " --> pdb=" O GLU 1 231 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU 1 244 " --> pdb=" O LEU 1 78 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA 2 48 " --> pdb=" O LEU 2 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS 2 71 " --> pdb=" O LEU 2 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU 2 54 " --> pdb=" O LYS 2 71 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 137 through 140 removed outlier: 6.005A pdb=" N ARG 2 137 " --> pdb=" O LEU 2 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA 2 255 " --> pdb=" O SER 2 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 2 208 " --> pdb=" O LEU 2 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 2 198 " --> pdb=" O TYR 2 168 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP 2 217 " --> pdb=" O VAL 2 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR 2 245 " --> pdb=" O GLY 2 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG 2 239 " --> pdb=" O GLU 2 231 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 75 through 84 removed outlier: 3.544A pdb=" N GLU 2 244 " --> pdb=" O LEU 2 78 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA 3 48 " --> pdb=" O LEU 3 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS 3 71 " --> pdb=" O LEU 3 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU 3 54 " --> pdb=" O LYS 3 71 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 3 137 " --> pdb=" O LEU 3 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA 3 255 " --> pdb=" O SER 3 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 3 208 " --> pdb=" O LEU 3 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 3 198 " --> pdb=" O TYR 3 168 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP 3 217 " --> pdb=" O VAL 3 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR 3 245 " --> pdb=" O GLY 3 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG 3 239 " --> pdb=" O GLU 3 231 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU 3 244 " --> pdb=" O LEU 3 78 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA 4 48 " --> pdb=" O LEU 4 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS 4 71 " --> pdb=" O LEU 4 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU 4 54 " --> pdb=" O LYS 4 71 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 4 137 " --> pdb=" O LEU 4 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA 4 255 " --> pdb=" O SER 4 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 4 208 " --> pdb=" O LEU 4 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 4 198 " --> pdb=" O TYR 4 168 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP 4 217 " --> pdb=" O VAL 4 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR 4 245 " --> pdb=" O GLY 4 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG 4 239 " --> pdb=" O GLU 4 231 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU 4 244 " --> pdb=" O LEU 4 78 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA 5 48 " --> pdb=" O LEU 5 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS 5 71 " --> pdb=" O LEU 5 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU 5 54 " --> pdb=" O LYS 5 71 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 5 137 " --> pdb=" O LEU 5 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA 5 255 " --> pdb=" O SER 5 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA 5 208 " --> pdb=" O LEU 5 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 5 198 " --> pdb=" O TYR 5 168 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP 5 217 " --> pdb=" O VAL 5 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR 5 245 " --> pdb=" O GLY 5 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG 5 239 " --> pdb=" O GLU 5 231 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU 5 244 " --> pdb=" O LEU 5 78 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA 6 48 " --> pdb=" O LEU 6 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS 6 71 " --> pdb=" O LEU 6 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU 6 54 " --> pdb=" O LYS 6 71 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 6 137 " --> pdb=" O LEU 6 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA 6 255 " --> pdb=" O SER 6 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 6 208 " --> pdb=" O LEU 6 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 6 198 " --> pdb=" O TYR 6 168 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP 6 217 " --> pdb=" O VAL 6 251 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N THR 6 245 " --> pdb=" O GLY 6 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG 6 239 " --> pdb=" O GLU 6 231 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU 6 244 " --> pdb=" O LEU 6 78 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA 7 48 " --> pdb=" O LEU 7 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS 7 71 " --> pdb=" O LEU 7 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU 7 54 " --> pdb=" O LYS 7 71 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 7 137 " --> pdb=" O LEU 7 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA 7 255 " --> pdb=" O SER 7 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 7 208 " --> pdb=" O LEU 7 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 7 198 " --> pdb=" O TYR 7 168 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP 7 217 " --> pdb=" O VAL 7 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR 7 245 " --> pdb=" O GLY 7 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG 7 239 " --> pdb=" O GLU 7 231 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU 7 244 " --> pdb=" O LEU 7 78 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA 8 48 " --> pdb=" O LEU 8 75 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS 8 71 " --> pdb=" O LEU 8 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU 8 54 " --> pdb=" O LYS 8 71 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 8 137 " --> pdb=" O LEU 8 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA 8 255 " --> pdb=" O SER 8 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 8 208 " --> pdb=" O LEU 8 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 8 198 " --> pdb=" O TYR 8 168 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP 8 217 " --> pdb=" O VAL 8 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR 8 245 " --> pdb=" O GLY 8 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG 8 239 " --> pdb=" O GLU 8 231 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU 8 244 " --> pdb=" O LEU 8 78 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA 9 48 " --> pdb=" O LEU 9 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS 9 71 " --> pdb=" O LEU 9 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU 9 54 " --> pdb=" O LYS 9 71 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG 9 137 " --> pdb=" O LEU 9 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA 9 255 " --> pdb=" O SER 9 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA 9 208 " --> pdb=" O LEU 9 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 9 198 " --> pdb=" O TYR 9 168 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP 9 217 " --> pdb=" O VAL 9 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR 9 245 " --> pdb=" O GLY 9 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG 9 239 " --> pdb=" O GLU 9 231 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU 9 244 " --> pdb=" O LEU 9 78 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA a 48 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS a 71 " --> pdb=" O LEU a 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU a 54 " --> pdb=" O LYS a 71 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG a 137 " --> pdb=" O LEU a 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA a 255 " --> pdb=" O SER a 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA a 208 " --> pdb=" O LEU a 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS a 198 " --> pdb=" O TYR a 168 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP a 217 " --> pdb=" O VAL a 251 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N THR a 245 " --> pdb=" O GLY a 223 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ARG a 239 " --> pdb=" O GLU a 231 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU a 244 " --> pdb=" O LEU a 78 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA b 48 " --> pdb=" O LEU b 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS b 71 " --> pdb=" O LEU b 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU b 54 " --> pdb=" O LYS b 71 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG b 137 " --> pdb=" O LEU b 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA b 255 " --> pdb=" O SER b 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA b 208 " --> pdb=" O LEU b 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS b 198 " --> pdb=" O TYR b 168 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP b 217 " --> pdb=" O VAL b 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR b 245 " --> pdb=" O GLY b 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG b 239 " --> pdb=" O GLU b 231 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU b 244 " --> pdb=" O LEU b 78 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA c 48 " --> pdb=" O LEU c 75 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS c 71 " --> pdb=" O LEU c 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU c 54 " --> pdb=" O LYS c 71 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG c 137 " --> pdb=" O LEU c 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA c 255 " --> pdb=" O SER c 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA c 208 " --> pdb=" O LEU c 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS c 198 " --> pdb=" O TYR c 168 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP c 217 " --> pdb=" O VAL c 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR c 245 " --> pdb=" O GLY c 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG c 239 " --> pdb=" O GLU c 231 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU c 244 " --> pdb=" O LEU c 78 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA d 48 " --> pdb=" O LEU d 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS d 71 " --> pdb=" O LEU d 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU d 54 " --> pdb=" O LYS d 71 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG d 137 " --> pdb=" O LEU d 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA d 255 " --> pdb=" O SER d 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA d 208 " --> pdb=" O LEU d 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS d 198 " --> pdb=" O TYR d 168 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP d 217 " --> pdb=" O VAL d 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR d 245 " --> pdb=" O GLY d 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG d 239 " --> pdb=" O GLU d 231 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU d 244 " --> pdb=" O LEU d 78 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA e 48 " --> pdb=" O LEU e 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS e 71 " --> pdb=" O LEU e 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU e 54 " --> pdb=" O LYS e 71 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG e 137 " --> pdb=" O LEU e 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA e 255 " --> pdb=" O SER e 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA e 208 " --> pdb=" O LEU e 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS e 198 " --> pdb=" O TYR e 168 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP e 217 " --> pdb=" O VAL e 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR e 245 " --> pdb=" O GLY e 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG e 239 " --> pdb=" O GLU e 231 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU e 244 " --> pdb=" O LEU e 78 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA f 48 " --> pdb=" O LEU f 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS f 71 " --> pdb=" O LEU f 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU f 54 " --> pdb=" O LYS f 71 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG f 137 " --> pdb=" O LEU f 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA f 255 " --> pdb=" O SER f 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA f 208 " --> pdb=" O LEU f 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS f 198 " --> pdb=" O TYR f 168 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP f 217 " --> pdb=" O VAL f 251 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N THR f 245 " --> pdb=" O GLY f 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG f 239 " --> pdb=" O GLU f 231 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU f 244 " --> pdb=" O LEU f 78 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA g 48 " --> pdb=" O LEU g 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS g 71 " --> pdb=" O LEU g 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU g 54 " --> pdb=" O LYS g 71 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG g 137 " --> pdb=" O LEU g 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA g 255 " --> pdb=" O SER g 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA g 208 " --> pdb=" O LEU g 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS g 198 " --> pdb=" O TYR g 168 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP g 217 " --> pdb=" O VAL g 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR g 245 " --> pdb=" O GLY g 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG g 239 " --> pdb=" O GLU g 231 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU g 244 " --> pdb=" O LEU g 78 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA h 48 " --> pdb=" O LEU h 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS h 71 " --> pdb=" O LEU h 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU h 54 " --> pdb=" O LYS h 71 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG h 137 " --> pdb=" O LEU h 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA h 255 " --> pdb=" O SER h 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA h 208 " --> pdb=" O LEU h 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS h 198 " --> pdb=" O TYR h 168 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP h 217 " --> pdb=" O VAL h 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR h 245 " --> pdb=" O GLY h 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG h 239 " --> pdb=" O GLU h 231 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU h 244 " --> pdb=" O LEU h 78 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA i 48 " --> pdb=" O LEU i 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS i 71 " --> pdb=" O LEU i 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU i 54 " --> pdb=" O LYS i 71 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG i 137 " --> pdb=" O LEU i 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA i 255 " --> pdb=" O SER i 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA i 208 " --> pdb=" O LEU i 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS i 198 " --> pdb=" O TYR i 168 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP i 217 " --> pdb=" O VAL i 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR i 245 " --> pdb=" O GLY i 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG i 239 " --> pdb=" O GLU i 231 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU i 244 " --> pdb=" O LEU i 78 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA j 48 " --> pdb=" O LEU j 75 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS j 71 " --> pdb=" O LEU j 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU j 54 " --> pdb=" O LYS j 71 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 137 through 140 removed outlier: 6.005A pdb=" N ARG j 137 " --> pdb=" O LEU j 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA j 255 " --> pdb=" O SER j 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA j 208 " --> pdb=" O LEU j 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS j 198 " --> pdb=" O TYR j 168 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP j 217 " --> pdb=" O VAL j 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR j 245 " --> pdb=" O GLY j 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG j 239 " --> pdb=" O GLU j 231 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU j 244 " --> pdb=" O LEU j 78 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA k 48 " --> pdb=" O LEU k 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS k 71 " --> pdb=" O LEU k 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU k 54 " --> pdb=" O LYS k 71 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG k 137 " --> pdb=" O LEU k 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA k 255 " --> pdb=" O SER k 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA k 208 " --> pdb=" O LEU k 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS k 198 " --> pdb=" O TYR k 168 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP k 217 " --> pdb=" O VAL k 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR k 245 " --> pdb=" O GLY k 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG k 239 " --> pdb=" O GLU k 231 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU k 244 " --> pdb=" O LEU k 78 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA l 48 " --> pdb=" O LEU l 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS l 71 " --> pdb=" O LEU l 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU l 54 " --> pdb=" O LYS l 71 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG l 137 " --> pdb=" O LEU l 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA l 255 " --> pdb=" O SER l 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA l 208 " --> pdb=" O LEU l 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS l 198 " --> pdb=" O TYR l 168 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP l 217 " --> pdb=" O VAL l 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR l 245 " --> pdb=" O GLY l 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG l 239 " --> pdb=" O GLU l 231 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU l 244 " --> pdb=" O LEU l 78 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA m 48 " --> pdb=" O LEU m 75 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS m 71 " --> pdb=" O LEU m 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU m 54 " --> pdb=" O LYS m 71 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG m 137 " --> pdb=" O LEU m 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA m 255 " --> pdb=" O SER m 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA m 208 " --> pdb=" O LEU m 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS m 198 " --> pdb=" O TYR m 168 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP m 217 " --> pdb=" O VAL m 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR m 245 " --> pdb=" O GLY m 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG m 239 " --> pdb=" O GLU m 231 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU m 244 " --> pdb=" O LEU m 78 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA n 48 " --> pdb=" O LEU n 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS n 71 " --> pdb=" O LEU n 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU n 54 " --> pdb=" O LYS n 71 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG n 137 " --> pdb=" O LEU n 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA n 255 " --> pdb=" O SER n 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA n 208 " --> pdb=" O LEU n 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS n 198 " --> pdb=" O TYR n 168 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP n 217 " --> pdb=" O VAL n 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR n 245 " --> pdb=" O GLY n 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG n 239 " --> pdb=" O GLU n 231 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU n 244 " --> pdb=" O LEU n 78 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA o 48 " --> pdb=" O LEU o 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS o 71 " --> pdb=" O LEU o 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU o 54 " --> pdb=" O LYS o 71 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG o 137 " --> pdb=" O LEU o 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA o 255 " --> pdb=" O SER o 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA o 208 " --> pdb=" O LEU o 259 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS o 198 " --> pdb=" O TYR o 168 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP o 217 " --> pdb=" O VAL o 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR o 245 " --> pdb=" O GLY o 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG o 239 " --> pdb=" O GLU o 231 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU o 244 " --> pdb=" O LEU o 78 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA p 48 " --> pdb=" O LEU p 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS p 71 " --> pdb=" O LEU p 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU p 54 " --> pdb=" O LYS p 71 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG p 137 " --> pdb=" O LEU p 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA p 255 " --> pdb=" O SER p 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA p 208 " --> pdb=" O LEU p 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS p 198 " --> pdb=" O TYR p 168 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP p 217 " --> pdb=" O VAL p 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR p 245 " --> pdb=" O GLY p 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG p 239 " --> pdb=" O GLU p 231 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU p 244 " --> pdb=" O LEU p 78 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA q 48 " --> pdb=" O LEU q 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS q 71 " --> pdb=" O LEU q 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU q 54 " --> pdb=" O LYS q 71 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG q 137 " --> pdb=" O LEU q 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA q 255 " --> pdb=" O SER q 212 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA q 208 " --> pdb=" O LEU q 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS q 198 " --> pdb=" O TYR q 168 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP q 217 " --> pdb=" O VAL q 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR q 245 " --> pdb=" O GLY q 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG q 239 " --> pdb=" O GLU q 231 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU q 244 " --> pdb=" O LEU q 78 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA r 48 " --> pdb=" O LEU r 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS r 71 " --> pdb=" O LEU r 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU r 54 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 137 through 140 removed outlier: 6.003A pdb=" N ARG r 137 " --> pdb=" O LEU r 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA r 255 " --> pdb=" O SER r 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA r 208 " --> pdb=" O LEU r 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS r 198 " --> pdb=" O TYR r 168 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP r 217 " --> pdb=" O VAL r 251 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR r 245 " --> pdb=" O GLY r 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG r 239 " --> pdb=" O GLU r 231 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU r 244 " --> pdb=" O LEU r 78 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA s 48 " --> pdb=" O LEU s 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS s 71 " --> pdb=" O LEU s 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU s 54 " --> pdb=" O LYS s 71 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG s 137 " --> pdb=" O LEU s 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA s 255 " --> pdb=" O SER s 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA s 208 " --> pdb=" O LEU s 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS s 198 " --> pdb=" O TYR s 168 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP s 217 " --> pdb=" O VAL s 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR s 245 " --> pdb=" O GLY s 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG s 239 " --> pdb=" O GLU s 231 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU s 244 " --> pdb=" O LEU s 78 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA t 48 " --> pdb=" O LEU t 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS t 71 " --> pdb=" O LEU t 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU t 54 " --> pdb=" O LYS t 71 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG t 137 " --> pdb=" O LEU t 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA t 255 " --> pdb=" O SER t 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA t 208 " --> pdb=" O LEU t 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS t 198 " --> pdb=" O TYR t 168 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP t 217 " --> pdb=" O VAL t 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR t 245 " --> pdb=" O GLY t 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG t 239 " --> pdb=" O GLU t 231 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU t 244 " --> pdb=" O LEU t 78 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA u 48 " --> pdb=" O LEU u 75 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS u 71 " --> pdb=" O LEU u 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU u 54 " --> pdb=" O LYS u 71 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG u 137 " --> pdb=" O LEU u 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA u 255 " --> pdb=" O SER u 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA u 208 " --> pdb=" O LEU u 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS u 198 " --> pdb=" O TYR u 168 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP u 217 " --> pdb=" O VAL u 251 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N THR u 245 " --> pdb=" O GLY u 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG u 239 " --> pdb=" O GLU u 231 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 75 through 84 removed outlier: 3.542A pdb=" N GLU u 244 " --> pdb=" O LEU u 78 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA v 48 " --> pdb=" O LEU v 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS v 71 " --> pdb=" O LEU v 52 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU v 54 " --> pdb=" O LYS v 71 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG v 137 " --> pdb=" O LEU v 256 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ALA v 255 " --> pdb=" O SER v 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA v 208 " --> pdb=" O LEU v 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS v 198 " --> pdb=" O TYR v 168 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP v 217 " --> pdb=" O VAL v 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR v 245 " --> pdb=" O GLY v 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG v 239 " --> pdb=" O GLU v 231 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU v 244 " --> pdb=" O LEU v 78 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 48 through 52 removed outlier: 7.422A pdb=" N ALA w 48 " --> pdb=" O LEU w 75 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS w 71 " --> pdb=" O LEU w 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU w 54 " --> pdb=" O LYS w 71 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG w 137 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA w 255 " --> pdb=" O SER w 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA w 208 " --> pdb=" O LEU w 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS w 198 " --> pdb=" O TYR w 168 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 217 through 223 removed outlier: 7.502A pdb=" N ASP w 217 " --> pdb=" O VAL w 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR w 245 " --> pdb=" O GLY w 223 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ARG w 239 " --> pdb=" O GLU w 231 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU w 244 " --> pdb=" O LEU w 78 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 48 through 52 removed outlier: 7.423A pdb=" N ALA x 48 " --> pdb=" O LEU x 75 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N LYS x 71 " --> pdb=" O LEU x 52 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU x 54 " --> pdb=" O LYS x 71 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 137 through 140 removed outlier: 6.004A pdb=" N ARG x 137 " --> pdb=" O LEU x 256 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ALA x 255 " --> pdb=" O SER x 212 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA x 208 " --> pdb=" O LEU x 259 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS x 198 " --> pdb=" O TYR x 168 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 217 through 223 removed outlier: 7.501A pdb=" N ASP x 217 " --> pdb=" O VAL x 251 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR x 245 " --> pdb=" O GLY x 223 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ARG x 239 " --> pdb=" O GLU x 231 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 75 through 84 removed outlier: 3.543A pdb=" N GLU x 244 " --> pdb=" O LEU x 78 " (cutoff:3.500A) 6120 hydrogen bonds defined for protein. 18180 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: 60.74 Time building geometry restraints manager: 35.17 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 29718 1.33 - 1.45: 26625 1.45 - 1.57: 74697 1.57 - 1.69: 0 1.69 - 1.81: 300 Bond restraints: 131340 Sorted by residual: bond pdb=" N GLY K 197 " pdb=" CA GLY K 197 " ideal model delta sigma weight residual 1.443 1.479 -0.036 8.60e-03 1.35e+04 1.76e+01 bond pdb=" N GLY v 197 " pdb=" CA GLY v 197 " ideal model delta sigma weight residual 1.443 1.479 -0.036 8.60e-03 1.35e+04 1.76e+01 bond pdb=" N GLY a 197 " pdb=" CA GLY a 197 " ideal model delta sigma weight residual 1.443 1.479 -0.036 8.60e-03 1.35e+04 1.75e+01 bond pdb=" N GLY D 197 " pdb=" CA GLY D 197 " ideal model delta sigma weight residual 1.443 1.479 -0.036 8.60e-03 1.35e+04 1.74e+01 bond pdb=" N GLY j 197 " pdb=" CA GLY j 197 " ideal model delta sigma weight residual 1.443 1.479 -0.036 8.60e-03 1.35e+04 1.74e+01 ... (remaining 131335 not shown) Histogram of bond angle deviations from ideal: 100.37 - 107.14: 2697 107.14 - 113.90: 74084 113.90 - 120.66: 56416 120.66 - 127.42: 43203 127.42 - 134.19: 1020 Bond angle restraints: 177420 Sorted by residual: angle pdb=" CA GLY X 197 " pdb=" C GLY X 197 " pdb=" N LYS X 198 " ideal model delta sigma weight residual 114.30 119.04 -4.74 1.20e+00 6.94e-01 1.56e+01 angle pdb=" CA GLY O 197 " pdb=" C GLY O 197 " pdb=" N LYS O 198 " ideal model delta sigma weight residual 114.30 119.03 -4.73 1.20e+00 6.94e-01 1.56e+01 angle pdb=" CA GLY 0 197 " pdb=" C GLY 0 197 " pdb=" N LYS 0 198 " ideal model delta sigma weight residual 114.30 119.03 -4.73 1.20e+00 6.94e-01 1.55e+01 angle pdb=" CA GLY d 197 " pdb=" C GLY d 197 " pdb=" N LYS d 198 " ideal model delta sigma weight residual 114.30 119.03 -4.73 1.20e+00 6.94e-01 1.55e+01 angle pdb=" CA GLY e 197 " pdb=" C GLY e 197 " pdb=" N LYS e 198 " ideal model delta sigma weight residual 114.30 119.03 -4.73 1.20e+00 6.94e-01 1.55e+01 ... (remaining 177415 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.03: 71193 17.03 - 34.07: 6151 34.07 - 51.10: 1316 51.10 - 68.13: 540 68.13 - 85.16: 300 Dihedral angle restraints: 79500 sinusoidal: 34440 harmonic: 45060 Sorted by residual: dihedral pdb=" CA GLU I 234 " pdb=" C GLU I 234 " pdb=" N LYS I 235 " pdb=" CA LYS I 235 " ideal model delta harmonic sigma weight residual 180.00 160.75 19.25 0 5.00e+00 4.00e-02 1.48e+01 dihedral pdb=" CA GLU o 234 " pdb=" C GLU o 234 " pdb=" N LYS o 235 " pdb=" CA LYS o 235 " ideal model delta harmonic sigma weight residual 180.00 160.75 19.25 0 5.00e+00 4.00e-02 1.48e+01 dihedral pdb=" CA GLU 2 234 " pdb=" C GLU 2 234 " pdb=" N LYS 2 235 " pdb=" CA LYS 2 235 " ideal model delta harmonic sigma weight residual 180.00 160.76 19.24 0 5.00e+00 4.00e-02 1.48e+01 ... (remaining 79497 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.059: 15756 0.059 - 0.118: 3214 0.118 - 0.178: 410 0.178 - 0.237: 60 0.237 - 0.296: 180 Chirality restraints: 19620 Sorted by residual: chirality pdb=" C4' RBF R 301 " pdb=" C3' RBF R 301 " pdb=" C5' RBF R 301 " pdb=" O4' RBF R 301 " both_signs ideal model delta sigma weight residual False -2.27 -2.57 0.30 2.00e-01 2.50e+01 2.19e+00 chirality pdb=" C4' RBF g 301 " pdb=" C3' RBF g 301 " pdb=" C5' RBF g 301 " pdb=" O4' RBF g 301 " both_signs ideal model delta sigma weight residual False -2.27 -2.57 0.30 2.00e-01 2.50e+01 2.19e+00 chirality pdb=" C4' RBF i 301 " pdb=" C3' RBF i 301 " pdb=" C5' RBF i 301 " pdb=" O4' RBF i 301 " both_signs ideal model delta sigma weight residual False -2.27 -2.57 0.30 2.00e-01 2.50e+01 2.19e+00 ... (remaining 19617 not shown) Planarity restraints: 22620 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR x 144 " 0.034 5.00e-02 4.00e+02 5.08e-02 4.12e+00 pdb=" N PRO x 145 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO x 145 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO x 145 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR Q 144 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.10e+00 pdb=" N PRO Q 145 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO Q 145 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO Q 145 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR B 144 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.10e+00 pdb=" N PRO B 145 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO B 145 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO B 145 " 0.028 5.00e-02 4.00e+02 ... (remaining 22617 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 17584 2.75 - 3.29: 108486 3.29 - 3.83: 189585 3.83 - 4.36: 238591 4.36 - 4.90: 436262 Nonbonded interactions: 990508 Sorted by model distance: nonbonded pdb=" O TRP e 45 " pdb=" NH2 ARG j 70 " model vdw 2.214 2.520 nonbonded pdb=" NH2 ARG U 70 " pdb=" O TRP Z 45 " model vdw 2.214 2.520 nonbonded pdb=" NH2 ARG I 70 " pdb=" O TRP s 45 " model vdw 2.214 2.520 nonbonded pdb=" NH2 ARG 8 70 " pdb=" O TRP m 45 " model vdw 2.214 2.520 nonbonded pdb=" O TRP T 45 " pdb=" NH2 ARG c 70 " model vdw 2.214 2.520 ... (remaining 990503 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 2.280 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.140 Extract box with map and model: 16.480 Check model and map are aligned: 1.230 Set scattering table: 0.790 Process input model: 263.710 Find NCS groups from input model: 5.920 Set up NCS constraints: 1.600 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:10.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 302.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8502 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.064 131340 Z= 0.519 Angle : 0.788 7.397 177420 Z= 0.422 Chirality : 0.057 0.296 19620 Planarity : 0.005 0.051 22620 Dihedral : 14.943 85.165 50340 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 2.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 3.45 % Allowed : 6.88 % Favored : 89.67 % 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: 0.22 (0.06), residues: 15540 helix: 2.80 (0.07), residues: 4920 sheet: -0.34 (0.08), residues: 3780 loop : -1.63 (0.06), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP o 45 HIS 0.002 0.001 HIS 6 50 PHE 0.011 0.002 PHE D 241 TYR 0.010 0.002 TYR B 230 ARG 0.005 0.001 ARG s 79 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1831 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 480 poor density : 1351 time to evaluate : 11.321 Fit side-chains REVERT: A 106 GLU cc_start: 0.7276 (tp30) cc_final: 0.7026 (mm-30) REVERT: B 188 LYS cc_start: 0.8436 (mmtm) cc_final: 0.7972 (mmmt) REVERT: C 58 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8623 (mm) REVERT: D 113 GLU cc_start: 0.7944 (tt0) cc_final: 0.7564 (tt0) REVERT: E 60 ASP cc_start: 0.7683 (OUTLIER) cc_final: 0.7216 (p0) REVERT: E 113 GLU cc_start: 0.7878 (tt0) cc_final: 0.7575 (tt0) REVERT: E 179 ASN cc_start: 0.8116 (m-40) cc_final: 0.7851 (m-40) REVERT: E 183 GLU cc_start: 0.7830 (mp0) cc_final: 0.7431 (mp0) REVERT: F 60 ASP cc_start: 0.7680 (OUTLIER) cc_final: 0.7211 (p0) REVERT: F 113 GLU cc_start: 0.7878 (tt0) cc_final: 0.7508 (tt0) REVERT: F 179 ASN cc_start: 0.8115 (m-40) cc_final: 0.7851 (m-40) REVERT: F 183 GLU cc_start: 0.7827 (mp0) cc_final: 0.7431 (mp0) REVERT: G 106 GLU cc_start: 0.7275 (tp30) cc_final: 0.7027 (mm-30) REVERT: H 56 GLU cc_start: 0.7691 (tt0) cc_final: 0.7434 (tt0) REVERT: H 188 LYS cc_start: 0.8436 (mmtm) cc_final: 0.7974 (mmmt) REVERT: I 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8620 (mm) REVERT: J 113 GLU cc_start: 0.7942 (tt0) cc_final: 0.7562 (tt0) REVERT: K 1 MET cc_start: 0.7847 (mtm) cc_final: 0.7557 (mtp) REVERT: K 113 GLU cc_start: 0.7948 (tt0) cc_final: 0.7570 (tt0) REVERT: L 60 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.7218 (p0) REVERT: L 113 GLU cc_start: 0.7878 (tt0) cc_final: 0.7572 (tt0) REVERT: L 179 ASN cc_start: 0.8119 (m-40) cc_final: 0.7851 (m-40) REVERT: L 183 GLU cc_start: 0.7829 (mp0) cc_final: 0.7429 (mp0) REVERT: M 106 GLU cc_start: 0.7273 (tp30) cc_final: 0.7032 (mm-30) REVERT: N 56 GLU cc_start: 0.7688 (tt0) cc_final: 0.7431 (tt0) REVERT: N 113 GLU cc_start: 0.7835 (tt0) cc_final: 0.7517 (tt0) REVERT: N 188 LYS cc_start: 0.8438 (mmtm) cc_final: 0.7972 (mmmt) REVERT: O 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8621 (mm) REVERT: P 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8623 (mm) REVERT: Q 1 MET cc_start: 0.7844 (mtm) cc_final: 0.7558 (mtp) REVERT: Q 113 GLU cc_start: 0.7947 (tt0) cc_final: 0.7568 (tt0) REVERT: R 60 ASP cc_start: 0.7688 (OUTLIER) cc_final: 0.7220 (p0) REVERT: R 113 GLU cc_start: 0.7875 (tt0) cc_final: 0.7572 (tt0) REVERT: R 183 GLU cc_start: 0.7828 (mp0) cc_final: 0.7491 (mm-30) REVERT: S 106 GLU cc_start: 0.7271 (tp30) cc_final: 0.7028 (mm-30) REVERT: T 56 GLU cc_start: 0.7687 (tt0) cc_final: 0.7428 (tt0) REVERT: T 188 LYS cc_start: 0.8439 (mmtm) cc_final: 0.7973 (mmmt) REVERT: U 60 ASP cc_start: 0.7676 (OUTLIER) cc_final: 0.7209 (p0) REVERT: U 113 GLU cc_start: 0.7907 (tt0) cc_final: 0.7618 (tt0) REVERT: U 179 ASN cc_start: 0.8119 (m-40) cc_final: 0.7852 (m-40) REVERT: U 183 GLU cc_start: 0.7829 (mp0) cc_final: 0.7433 (mp0) REVERT: V 106 GLU cc_start: 0.7274 (tp30) cc_final: 0.7030 (mm-30) REVERT: W 56 GLU cc_start: 0.7689 (tt0) cc_final: 0.7431 (tt0) REVERT: W 188 LYS cc_start: 0.8436 (mmtm) cc_final: 0.7973 (mmmt) REVERT: X 58 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8623 (mm) REVERT: Y 113 GLU cc_start: 0.7936 (tt0) cc_final: 0.7573 (tt0) REVERT: Z 106 GLU cc_start: 0.7275 (tp30) cc_final: 0.7030 (mm-30) REVERT: 0 56 GLU cc_start: 0.7686 (tt0) cc_final: 0.7431 (tt0) REVERT: 0 188 LYS cc_start: 0.8439 (mmtm) cc_final: 0.7971 (mmmt) REVERT: 1 58 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8625 (mm) REVERT: 2 113 GLU cc_start: 0.7934 (tt0) cc_final: 0.7568 (tt0) REVERT: 3 60 ASP cc_start: 0.7679 (OUTLIER) cc_final: 0.7212 (p0) REVERT: 3 113 GLU cc_start: 0.7910 (tt0) cc_final: 0.7554 (tt0) REVERT: 3 179 ASN cc_start: 0.8119 (m-40) cc_final: 0.7854 (m-40) REVERT: 3 183 GLU cc_start: 0.7828 (mp0) cc_final: 0.7430 (mp0) REVERT: 4 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8622 (mm) REVERT: 5 1 MET cc_start: 0.7846 (mtm) cc_final: 0.7558 (mtp) REVERT: 5 113 GLU cc_start: 0.7926 (tt0) cc_final: 0.7562 (tt0) REVERT: 6 60 ASP cc_start: 0.7682 (OUTLIER) cc_final: 0.7214 (p0) REVERT: 6 113 GLU cc_start: 0.7912 (tt0) cc_final: 0.7555 (tt0) REVERT: 6 179 ASN cc_start: 0.8117 (m-40) cc_final: 0.7851 (m-40) REVERT: 6 183 GLU cc_start: 0.7830 (mp0) cc_final: 0.7431 (mp0) REVERT: 7 106 GLU cc_start: 0.7276 (tp30) cc_final: 0.7027 (mm-30) REVERT: 8 56 GLU cc_start: 0.7693 (tt0) cc_final: 0.7434 (tt0) REVERT: 8 188 LYS cc_start: 0.8437 (mmtm) cc_final: 0.7973 (mmmt) REVERT: 9 113 GLU cc_start: 0.7944 (tt0) cc_final: 0.7564 (tt0) REVERT: a 60 ASP cc_start: 0.7683 (OUTLIER) cc_final: 0.7215 (p0) REVERT: a 113 GLU cc_start: 0.7872 (tt0) cc_final: 0.7504 (tt0) REVERT: a 179 ASN cc_start: 0.8116 (m-40) cc_final: 0.7850 (m-40) REVERT: a 183 GLU cc_start: 0.7821 (mp0) cc_final: 0.7425 (mp0) REVERT: b 106 GLU cc_start: 0.7279 (tp30) cc_final: 0.7028 (mm-30) REVERT: c 56 GLU cc_start: 0.7694 (tt0) cc_final: 0.7435 (tt0) REVERT: c 188 LYS cc_start: 0.8435 (mmtm) cc_final: 0.7970 (mmmt) REVERT: d 58 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8624 (mm) REVERT: e 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8622 (mm) REVERT: f 1 MET cc_start: 0.7844 (mtm) cc_final: 0.7560 (mtp) REVERT: f 113 GLU cc_start: 0.7931 (tt0) cc_final: 0.7565 (tt0) REVERT: g 60 ASP cc_start: 0.7685 (OUTLIER) cc_final: 0.7216 (p0) REVERT: g 113 GLU cc_start: 0.7905 (tt0) cc_final: 0.7548 (tt0) REVERT: g 179 ASN cc_start: 0.8119 (m-40) cc_final: 0.7853 (m-40) REVERT: g 183 GLU cc_start: 0.7826 (mp0) cc_final: 0.7428 (mp0) REVERT: h 106 GLU cc_start: 0.7276 (tp30) cc_final: 0.7025 (mm-30) REVERT: i 56 GLU cc_start: 0.7694 (tt0) cc_final: 0.7434 (tt0) REVERT: i 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7511 (tt0) REVERT: i 188 LYS cc_start: 0.8438 (mmtm) cc_final: 0.7975 (mmmt) REVERT: j 113 GLU cc_start: 0.7948 (tt0) cc_final: 0.7570 (tt0) REVERT: k 60 ASP cc_start: 0.7672 (OUTLIER) cc_final: 0.7205 (p0) REVERT: k 113 GLU cc_start: 0.7872 (tt0) cc_final: 0.7504 (tt0) REVERT: k 179 ASN cc_start: 0.8121 (m-40) cc_final: 0.7853 (m-40) REVERT: k 183 GLU cc_start: 0.7825 (mp0) cc_final: 0.7425 (mp0) REVERT: l 106 GLU cc_start: 0.7274 (tp30) cc_final: 0.7026 (mm-30) REVERT: m 56 GLU cc_start: 0.7694 (tt0) cc_final: 0.7433 (tt0) REVERT: m 113 GLU cc_start: 0.7829 (tt0) cc_final: 0.7512 (tt0) REVERT: m 188 LYS cc_start: 0.8439 (mmtm) cc_final: 0.7973 (mmmt) REVERT: n 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8621 (mm) REVERT: o 60 ASP cc_start: 0.7679 (OUTLIER) cc_final: 0.7214 (p0) REVERT: o 113 GLU cc_start: 0.7870 (tt0) cc_final: 0.7570 (tt0) REVERT: o 179 ASN cc_start: 0.8117 (m-40) cc_final: 0.7850 (m-40) REVERT: o 183 GLU cc_start: 0.7822 (mp0) cc_final: 0.7424 (mp0) REVERT: p 106 GLU cc_start: 0.7276 (tp30) cc_final: 0.7026 (mm-30) REVERT: q 56 GLU cc_start: 0.7691 (tt0) cc_final: 0.7434 (tt0) REVERT: q 188 LYS cc_start: 0.8435 (mmtm) cc_final: 0.7971 (mmmt) REVERT: r 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8622 (mm) REVERT: s 113 GLU cc_start: 0.7944 (tt0) cc_final: 0.7563 (tt0) REVERT: t 106 GLU cc_start: 0.7273 (tp30) cc_final: 0.7026 (mm-30) REVERT: u 188 LYS cc_start: 0.8438 (mmtm) cc_final: 0.7971 (mmmt) REVERT: v 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8622 (mm) REVERT: w 1 MET cc_start: 0.7846 (mtm) cc_final: 0.7558 (mtp) REVERT: w 113 GLU cc_start: 0.7933 (tt0) cc_final: 0.7570 (tt0) REVERT: x 60 ASP cc_start: 0.7677 (OUTLIER) cc_final: 0.7210 (p0) REVERT: x 113 GLU cc_start: 0.7908 (tt0) cc_final: 0.7619 (tt0) REVERT: x 183 GLU cc_start: 0.7826 (mp0) cc_final: 0.7488 (mm-30) outliers start: 480 outliers final: 96 residues processed: 1771 average time/residue: 2.2046 time to fit residues: 5244.8850 Evaluate side-chains 1126 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1006 time to evaluate : 11.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 243 THR Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain G residue 243 THR Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 243 THR Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 243 THR Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 243 THR Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 243 THR Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain M residue 243 THR Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 243 THR Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 243 THR Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 243 THR Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 243 THR Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain S residue 243 THR Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 243 THR Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain V residue 243 THR Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 243 THR Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 243 THR Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 243 THR Chi-restraints excluded: chain Z residue 243 THR Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 243 THR Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 243 THR Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 243 THR Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 243 THR Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 243 THR Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 7 residue 243 THR Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 243 THR Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 243 THR Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain b residue 243 THR Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 243 THR Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 243 THR Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 243 THR Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 243 THR Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain h residue 243 THR Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 243 THR Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 243 THR Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain l residue 243 THR Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 243 THR Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 243 THR Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain p residue 243 THR Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 243 THR Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 243 THR Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain t residue 243 THR Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 243 THR Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 243 THR Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 243 THR Chi-restraints excluded: chain x residue 60 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 0.9990 chunk 1182 optimal weight: 9.9990 chunk 656 optimal weight: 0.3980 chunk 403 optimal weight: 5.9990 chunk 797 optimal weight: 0.9990 chunk 631 optimal weight: 3.9990 chunk 1222 optimal weight: 4.9990 chunk 473 optimal weight: 3.9990 chunk 743 optimal weight: 1.9990 chunk 910 optimal weight: 4.9990 chunk 1416 optimal weight: 8.9990 overall best weight: 1.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 252 ASN C 17 GLN C 252 ASN H 252 ASN I 17 GLN I 252 ASN N 252 ASN O 17 GLN O 252 ASN P 17 GLN P 252 ASN T 252 ASN W 252 ASN X 17 GLN X 252 ASN 0 252 ASN 1 17 GLN 1 252 ASN 4 17 GLN 4 252 ASN 8 252 ASN c 252 ASN d 17 GLN d 252 ASN e 252 ASN i 252 ASN m 252 ASN n 17 GLN n 252 ASN q 252 ASN r 17 GLN r 252 ASN u 252 ASN v 17 GLN v 252 ASN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.1388 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.019 131340 Z= 0.159 Angle : 0.515 6.823 177420 Z= 0.264 Chirality : 0.042 0.135 19620 Planarity : 0.004 0.050 22620 Dihedral : 7.432 47.934 18132 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 2.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.13 % Allowed : 11.57 % Favored : 86.30 % 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: 0.43 (0.07), residues: 15540 helix: 2.95 (0.07), residues: 5040 sheet: -0.21 (0.08), residues: 3780 loop : -1.59 (0.06), residues: 6720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP k 45 HIS 0.001 0.000 HIS m 50 PHE 0.007 0.001 PHE I 114 TYR 0.007 0.001 TYR L 230 ARG 0.002 0.000 ARG J 70 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1123 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 826 time to evaluate : 11.068 Fit side-chains REVERT: A 54 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7600 (mt-10) REVERT: A 195 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.6268 (mtm-85) REVERT: B 32 TYR cc_start: 0.8746 (m-80) cc_final: 0.8539 (m-10) REVERT: C 58 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8901 (mm) REVERT: C 195 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.6091 (mtm-85) REVERT: D 1 MET cc_start: 0.7733 (mtm) cc_final: 0.7433 (mtp) REVERT: D 98 ASN cc_start: 0.8942 (p0) cc_final: 0.8740 (p0) REVERT: D 113 GLU cc_start: 0.7841 (tt0) cc_final: 0.7516 (tt0) REVERT: D 195 ARG cc_start: 0.7709 (OUTLIER) cc_final: 0.6487 (mtm-85) REVERT: E 60 ASP cc_start: 0.7340 (OUTLIER) cc_final: 0.6963 (p0) REVERT: E 113 GLU cc_start: 0.7800 (tt0) cc_final: 0.7486 (tt0) REVERT: E 161 LYS cc_start: 0.8119 (OUTLIER) cc_final: 0.7878 (tttt) REVERT: F 60 ASP cc_start: 0.7335 (OUTLIER) cc_final: 0.6955 (p0) REVERT: F 113 GLU cc_start: 0.7798 (tt0) cc_final: 0.7432 (tt0) REVERT: G 54 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7597 (mt-10) REVERT: G 195 ARG cc_start: 0.7647 (OUTLIER) cc_final: 0.6253 (mtm-85) REVERT: H 32 TYR cc_start: 0.8745 (m-80) cc_final: 0.8539 (m-10) REVERT: I 58 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8899 (mm) REVERT: I 195 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.6093 (mtm-85) REVERT: J 1 MET cc_start: 0.7735 (mtm) cc_final: 0.7434 (mtp) REVERT: J 98 ASN cc_start: 0.8943 (p0) cc_final: 0.8741 (p0) REVERT: J 113 GLU cc_start: 0.7838 (tt0) cc_final: 0.7513 (tt0) REVERT: J 195 ARG cc_start: 0.7705 (OUTLIER) cc_final: 0.6486 (mtm-85) REVERT: K 1 MET cc_start: 0.7790 (mtm) cc_final: 0.7528 (mtp) REVERT: K 98 ASN cc_start: 0.8944 (p0) cc_final: 0.8743 (p0) REVERT: K 113 GLU cc_start: 0.7843 (tt0) cc_final: 0.7519 (tt0) REVERT: K 195 ARG cc_start: 0.7705 (OUTLIER) cc_final: 0.6489 (mtm-85) REVERT: L 60 ASP cc_start: 0.7337 (OUTLIER) cc_final: 0.6960 (p0) REVERT: L 113 GLU cc_start: 0.7800 (tt0) cc_final: 0.7443 (tt0) REVERT: L 161 LYS cc_start: 0.8123 (OUTLIER) cc_final: 0.7882 (tttt) REVERT: M 54 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7602 (mt-10) REVERT: M 195 ARG cc_start: 0.7642 (OUTLIER) cc_final: 0.6246 (mtm-85) REVERT: N 32 TYR cc_start: 0.8746 (m-80) cc_final: 0.8540 (m-10) REVERT: N 113 GLU cc_start: 0.7770 (tt0) cc_final: 0.7431 (tt0) REVERT: O 58 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8901 (mm) REVERT: O 195 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.6093 (mtm-85) REVERT: P 58 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8902 (mm) REVERT: P 195 ARG cc_start: 0.7714 (OUTLIER) cc_final: 0.6094 (mtm-85) REVERT: Q 1 MET cc_start: 0.7791 (mtm) cc_final: 0.7518 (mtp) REVERT: Q 98 ASN cc_start: 0.8944 (p0) cc_final: 0.8742 (p0) REVERT: Q 113 GLU cc_start: 0.7843 (tt0) cc_final: 0.7520 (tt0) REVERT: Q 195 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.6513 (mtm-85) REVERT: R 60 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.6962 (p0) REVERT: R 113 GLU cc_start: 0.7800 (tt0) cc_final: 0.7433 (tt0) REVERT: S 54 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7601 (mt-10) REVERT: S 195 ARG cc_start: 0.7645 (OUTLIER) cc_final: 0.6249 (mtm-85) REVERT: T 32 TYR cc_start: 0.8744 (m-80) cc_final: 0.8536 (m-10) REVERT: U 60 ASP cc_start: 0.7336 (OUTLIER) cc_final: 0.6960 (p0) REVERT: U 113 GLU cc_start: 0.7802 (tt0) cc_final: 0.7432 (tt0) REVERT: U 161 LYS cc_start: 0.8122 (OUTLIER) cc_final: 0.7883 (tttt) REVERT: V 54 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7599 (mt-10) REVERT: V 195 ARG cc_start: 0.7639 (OUTLIER) cc_final: 0.6232 (mtm-85) REVERT: W 32 TYR cc_start: 0.8744 (m-80) cc_final: 0.8539 (m-10) REVERT: X 58 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8901 (mm) REVERT: X 195 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.6094 (mtm-85) REVERT: Y 1 MET cc_start: 0.7733 (mtm) cc_final: 0.7437 (mtp) REVERT: Y 98 ASN cc_start: 0.8942 (p0) cc_final: 0.8741 (p0) REVERT: Y 113 GLU cc_start: 0.7843 (tt0) cc_final: 0.7517 (tt0) REVERT: Y 195 ARG cc_start: 0.7710 (OUTLIER) cc_final: 0.6489 (mtm-85) REVERT: Z 54 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7601 (mt-10) REVERT: Z 195 ARG cc_start: 0.7632 (OUTLIER) cc_final: 0.6226 (mtm-85) REVERT: 0 32 TYR cc_start: 0.8745 (m-80) cc_final: 0.8538 (m-10) REVERT: 1 58 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8902 (mm) REVERT: 1 195 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.6096 (mtm-85) REVERT: 2 1 MET cc_start: 0.7730 (mtm) cc_final: 0.7431 (mtp) REVERT: 2 98 ASN cc_start: 0.8944 (p0) cc_final: 0.8743 (p0) REVERT: 2 113 GLU cc_start: 0.7844 (tt0) cc_final: 0.7520 (tt0) REVERT: 2 195 ARG cc_start: 0.7706 (OUTLIER) cc_final: 0.6485 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7333 (OUTLIER) cc_final: 0.6984 (p0) REVERT: 3 113 GLU cc_start: 0.7799 (tt0) cc_final: 0.7432 (tt0) REVERT: 4 58 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8899 (mm) REVERT: 4 195 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.6092 (mtm-85) REVERT: 5 1 MET cc_start: 0.7789 (mtm) cc_final: 0.7514 (mtp) REVERT: 5 98 ASN cc_start: 0.8944 (p0) cc_final: 0.8742 (p0) REVERT: 5 113 GLU cc_start: 0.7840 (tt0) cc_final: 0.7515 (tt0) REVERT: 5 195 ARG cc_start: 0.7708 (OUTLIER) cc_final: 0.6490 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7336 (OUTLIER) cc_final: 0.6987 (p0) REVERT: 6 113 GLU cc_start: 0.7800 (tt0) cc_final: 0.7441 (tt0) REVERT: 7 54 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7599 (mt-10) REVERT: 8 32 TYR cc_start: 0.8744 (m-80) cc_final: 0.8541 (m-10) REVERT: 9 1 MET cc_start: 0.7733 (mtm) cc_final: 0.7434 (mtp) REVERT: 9 98 ASN cc_start: 0.8943 (p0) cc_final: 0.8741 (p0) REVERT: 9 113 GLU cc_start: 0.7844 (tt0) cc_final: 0.7518 (tt0) REVERT: 9 195 ARG cc_start: 0.7704 (OUTLIER) cc_final: 0.6489 (mtm-85) REVERT: a 60 ASP cc_start: 0.7335 (OUTLIER) cc_final: 0.6956 (p0) REVERT: a 113 GLU cc_start: 0.7800 (tt0) cc_final: 0.7440 (tt0) REVERT: a 161 LYS cc_start: 0.8123 (OUTLIER) cc_final: 0.7880 (tttt) REVERT: b 54 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7597 (mt-10) REVERT: c 32 TYR cc_start: 0.8745 (m-80) cc_final: 0.8538 (m-10) REVERT: d 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8903 (mm) REVERT: d 195 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.6092 (mtm-85) REVERT: e 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8902 (mm) REVERT: e 195 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.6098 (mtm-85) REVERT: f 1 MET cc_start: 0.7791 (mtm) cc_final: 0.7516 (mtp) REVERT: f 98 ASN cc_start: 0.8944 (p0) cc_final: 0.8743 (p0) REVERT: f 113 GLU cc_start: 0.7844 (tt0) cc_final: 0.7519 (tt0) REVERT: f 195 ARG cc_start: 0.7706 (OUTLIER) cc_final: 0.6487 (mtm-85) REVERT: g 60 ASP cc_start: 0.7339 (OUTLIER) cc_final: 0.6959 (p0) REVERT: g 113 GLU cc_start: 0.7797 (tt0) cc_final: 0.7427 (tt0) REVERT: h 54 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7598 (mt-10) REVERT: h 195 ARG cc_start: 0.7645 (OUTLIER) cc_final: 0.6250 (mtm-85) REVERT: i 32 TYR cc_start: 0.8750 (m-80) cc_final: 0.8542 (m-10) REVERT: i 113 GLU cc_start: 0.7767 (tt0) cc_final: 0.7427 (tt0) REVERT: j 1 MET cc_start: 0.7731 (mtm) cc_final: 0.7434 (mtp) REVERT: j 98 ASN cc_start: 0.8945 (p0) cc_final: 0.8744 (p0) REVERT: j 113 GLU cc_start: 0.7841 (tt0) cc_final: 0.7513 (tt0) REVERT: j 195 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.6513 (mtm-85) REVERT: k 60 ASP cc_start: 0.7333 (OUTLIER) cc_final: 0.6955 (p0) REVERT: k 113 GLU cc_start: 0.7803 (tt0) cc_final: 0.7432 (tt0) REVERT: k 161 LYS cc_start: 0.8121 (OUTLIER) cc_final: 0.7882 (tttt) REVERT: l 54 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7597 (mt-10) REVERT: m 32 TYR cc_start: 0.8743 (m-80) cc_final: 0.8539 (m-10) REVERT: m 113 GLU cc_start: 0.7773 (tt0) cc_final: 0.7433 (tt0) REVERT: n 58 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8900 (mm) REVERT: n 195 ARG cc_start: 0.7719 (OUTLIER) cc_final: 0.6103 (mtm-85) REVERT: o 60 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.6954 (p0) REVERT: o 113 GLU cc_start: 0.7798 (tt0) cc_final: 0.7439 (tt0) REVERT: o 161 LYS cc_start: 0.8122 (OUTLIER) cc_final: 0.7882 (tttt) REVERT: p 54 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7598 (mt-10) REVERT: p 195 ARG cc_start: 0.7634 (OUTLIER) cc_final: 0.6229 (mtm-85) REVERT: q 32 TYR cc_start: 0.8748 (m-80) cc_final: 0.8539 (m-10) REVERT: r 58 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8902 (mm) REVERT: r 195 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.6092 (mtm-85) REVERT: s 1 MET cc_start: 0.7736 (mtm) cc_final: 0.7437 (mtp) REVERT: s 98 ASN cc_start: 0.8943 (p0) cc_final: 0.8743 (p0) REVERT: s 113 GLU cc_start: 0.7844 (tt0) cc_final: 0.7519 (tt0) REVERT: s 195 ARG cc_start: 0.7703 (OUTLIER) cc_final: 0.6486 (mtm-85) REVERT: t 54 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7598 (mt-10) REVERT: t 195 ARG cc_start: 0.7650 (OUTLIER) cc_final: 0.6252 (mtm-85) REVERT: u 32 TYR cc_start: 0.8744 (m-80) cc_final: 0.8537 (m-10) REVERT: v 58 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8899 (mm) REVERT: v 195 ARG cc_start: 0.7719 (OUTLIER) cc_final: 0.6098 (mtm-85) REVERT: w 1 MET cc_start: 0.7790 (mtm) cc_final: 0.7527 (mtp) REVERT: w 98 ASN cc_start: 0.8942 (p0) cc_final: 0.8741 (p0) REVERT: w 113 GLU cc_start: 0.7842 (tt0) cc_final: 0.7516 (tt0) REVERT: w 195 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.6491 (mtm-85) REVERT: x 60 ASP cc_start: 0.7339 (OUTLIER) cc_final: 0.6961 (p0) REVERT: x 113 GLU cc_start: 0.7803 (tt0) cc_final: 0.7439 (tt0) REVERT: x 161 LYS cc_start: 0.8122 (OUTLIER) cc_final: 0.7882 (tttt) outliers start: 297 outliers final: 96 residues processed: 1079 average time/residue: 2.0943 time to fit residues: 3093.7988 Evaluate side-chains 913 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 160 poor density : 753 time to evaluate : 11.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 161 LYS Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 161 LYS Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 256 LEU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 256 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 161 LYS Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 256 LEU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 256 LEU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 256 LEU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 161 LYS Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 256 LEU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 256 LEU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 161 LYS Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 256 LEU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 161 LYS Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 256 LEU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 161 LYS Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 256 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 6.9990 chunk 439 optimal weight: 1.9990 chunk 1179 optimal weight: 0.1980 chunk 964 optimal weight: 3.9990 chunk 390 optimal weight: 5.9990 chunk 1419 optimal weight: 6.9990 chunk 1533 optimal weight: 4.9990 chunk 1263 optimal weight: 6.9990 chunk 1407 optimal weight: 8.9990 chunk 483 optimal weight: 1.9990 chunk 1138 optimal weight: 9.9990 overall best weight: 2.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 252 ASN H 252 ASN J 252 ASN N 252 ASN T 252 ASN W 252 ASN 0 252 ASN 2 252 ASN 5 252 ASN 8 252 ASN c 252 ASN e 17 GLN f 252 ASN i 252 ASN m 252 ASN q 252 ASN u 252 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8438 moved from start: 0.1398 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.021 131340 Z= 0.230 Angle : 0.542 7.159 177420 Z= 0.275 Chirality : 0.043 0.144 19620 Planarity : 0.004 0.049 22620 Dihedral : 6.942 45.407 18060 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 2.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 3.20 % Allowed : 11.39 % Favored : 85.40 % 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: 0.58 (0.07), residues: 15540 helix: 3.04 (0.07), residues: 5040 sheet: -0.25 (0.08), residues: 4080 loop : -1.43 (0.07), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP D 45 HIS 0.001 0.000 HIS u 50 PHE 0.011 0.001 PHE I 114 TYR 0.008 0.001 TYR u 230 ARG 0.003 0.000 ARG Y 79 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1314 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 868 time to evaluate : 11.189 Fit side-chains REVERT: A 183 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7340 (mm-30) REVERT: A 195 ARG cc_start: 0.7606 (OUTLIER) cc_final: 0.6391 (mtm-85) REVERT: A 256 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8654 (tp) REVERT: B 32 TYR cc_start: 0.8819 (m-80) cc_final: 0.8600 (m-10) REVERT: B 183 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.7265 (mm-30) REVERT: B 188 LYS cc_start: 0.8321 (mmtm) cc_final: 0.7863 (mmmt) REVERT: B 192 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6818 (tt0) REVERT: C 58 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.8685 (mm) REVERT: C 192 GLU cc_start: 0.7145 (OUTLIER) cc_final: 0.6652 (tt0) REVERT: C 195 ARG cc_start: 0.7724 (OUTLIER) cc_final: 0.6039 (mtm-85) REVERT: D 1 MET cc_start: 0.7725 (mtm) cc_final: 0.7425 (mtp) REVERT: D 98 ASN cc_start: 0.8809 (p0) cc_final: 0.8596 (p0) REVERT: D 113 GLU cc_start: 0.7859 (tt0) cc_final: 0.7498 (tt0) REVERT: D 183 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7251 (mm-30) REVERT: D 192 GLU cc_start: 0.7270 (OUTLIER) cc_final: 0.6729 (tt0) REVERT: D 195 ARG cc_start: 0.7746 (OUTLIER) cc_final: 0.6698 (mtm-85) REVERT: E 60 ASP cc_start: 0.7310 (OUTLIER) cc_final: 0.6949 (p0) REVERT: E 113 GLU cc_start: 0.7829 (tt0) cc_final: 0.7494 (tt0) REVERT: E 183 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7287 (mp0) REVERT: E 254 GLU cc_start: 0.7794 (OUTLIER) cc_final: 0.7590 (mt-10) REVERT: F 60 ASP cc_start: 0.7295 (OUTLIER) cc_final: 0.6944 (p0) REVERT: F 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7492 (tt0) REVERT: F 183 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.7282 (mp0) REVERT: F 254 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7591 (mt-10) REVERT: G 183 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7346 (mm-30) REVERT: G 195 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.6393 (mtm-85) REVERT: G 256 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8653 (tp) REVERT: H 32 TYR cc_start: 0.8818 (m-80) cc_final: 0.8599 (m-10) REVERT: H 183 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7258 (mm-30) REVERT: H 188 LYS cc_start: 0.8321 (mmtm) cc_final: 0.7866 (mmmt) REVERT: H 192 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6821 (tt0) REVERT: I 58 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8684 (mm) REVERT: I 192 GLU cc_start: 0.7149 (OUTLIER) cc_final: 0.6655 (tt0) REVERT: I 195 ARG cc_start: 0.7724 (OUTLIER) cc_final: 0.6042 (mtm-85) REVERT: J 1 MET cc_start: 0.7728 (mtm) cc_final: 0.7429 (mtp) REVERT: J 98 ASN cc_start: 0.8810 (p0) cc_final: 0.8597 (p0) REVERT: J 113 GLU cc_start: 0.7858 (tt0) cc_final: 0.7497 (tt0) REVERT: J 183 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: J 192 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6731 (tt0) REVERT: J 195 ARG cc_start: 0.7742 (OUTLIER) cc_final: 0.6698 (mtm-85) REVERT: K 1 MET cc_start: 0.7814 (mtm) cc_final: 0.7545 (mtp) REVERT: K 98 ASN cc_start: 0.8819 (p0) cc_final: 0.8608 (p0) REVERT: K 113 GLU cc_start: 0.7864 (tt0) cc_final: 0.7512 (tt0) REVERT: K 183 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: K 192 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.6727 (tt0) REVERT: K 195 ARG cc_start: 0.7742 (OUTLIER) cc_final: 0.6697 (mtm-85) REVERT: L 60 ASP cc_start: 0.7305 (OUTLIER) cc_final: 0.6959 (p0) REVERT: L 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7491 (tt0) REVERT: L 183 GLU cc_start: 0.7509 (OUTLIER) cc_final: 0.7281 (mp0) REVERT: L 254 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7590 (mt-10) REVERT: M 183 GLU cc_start: 0.7704 (OUTLIER) cc_final: 0.7345 (mm-30) REVERT: M 195 ARG cc_start: 0.7606 (OUTLIER) cc_final: 0.6388 (mtm-85) REVERT: M 256 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8653 (tp) REVERT: N 32 TYR cc_start: 0.8818 (m-80) cc_final: 0.8597 (m-10) REVERT: N 183 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: N 188 LYS cc_start: 0.8318 (mmtm) cc_final: 0.7863 (mmmt) REVERT: N 192 GLU cc_start: 0.7245 (OUTLIER) cc_final: 0.6825 (tt0) REVERT: O 58 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8686 (mm) REVERT: O 192 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6660 (tt0) REVERT: O 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.6044 (mtm-85) REVERT: P 58 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8687 (mm) REVERT: P 192 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6658 (tt0) REVERT: P 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.6044 (mtm-85) REVERT: Q 1 MET cc_start: 0.7814 (mtm) cc_final: 0.7546 (mtp) REVERT: Q 98 ASN cc_start: 0.8809 (p0) cc_final: 0.8596 (p0) REVERT: Q 113 GLU cc_start: 0.7862 (tt0) cc_final: 0.7511 (tt0) REVERT: Q 183 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: Q 192 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.6727 (tt0) REVERT: Q 195 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.6698 (mtm-85) REVERT: R 60 ASP cc_start: 0.7307 (OUTLIER) cc_final: 0.6958 (p0) REVERT: R 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7491 (tt0) REVERT: R 254 GLU cc_start: 0.7796 (OUTLIER) cc_final: 0.7590 (mt-10) REVERT: S 183 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: S 195 ARG cc_start: 0.7608 (OUTLIER) cc_final: 0.6391 (mtm-85) REVERT: S 256 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8653 (tp) REVERT: T 32 TYR cc_start: 0.8814 (m-80) cc_final: 0.8593 (m-10) REVERT: T 183 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.7261 (mm-30) REVERT: T 188 LYS cc_start: 0.8319 (mmtm) cc_final: 0.7865 (mmmt) REVERT: T 192 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.6832 (tt0) REVERT: U 60 ASP cc_start: 0.7305 (OUTLIER) cc_final: 0.6943 (p0) REVERT: U 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7493 (tt0) REVERT: U 183 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.7291 (mp0) REVERT: U 254 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7595 (mt-10) REVERT: V 183 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7343 (mm-30) REVERT: V 195 ARG cc_start: 0.7610 (OUTLIER) cc_final: 0.6399 (mtm-85) REVERT: V 256 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8652 (tp) REVERT: W 32 TYR cc_start: 0.8819 (m-80) cc_final: 0.8599 (m-10) REVERT: W 183 GLU cc_start: 0.7573 (OUTLIER) cc_final: 0.7245 (mm-30) REVERT: W 188 LYS cc_start: 0.8318 (mmtm) cc_final: 0.7862 (mmmt) REVERT: W 192 GLU cc_start: 0.7240 (OUTLIER) cc_final: 0.6819 (tt0) REVERT: X 58 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8689 (mm) REVERT: X 192 GLU cc_start: 0.7146 (OUTLIER) cc_final: 0.6652 (tt0) REVERT: X 195 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.6051 (mtm-85) REVERT: Y 1 MET cc_start: 0.7715 (mtm) cc_final: 0.7420 (mtp) REVERT: Y 98 ASN cc_start: 0.8818 (p0) cc_final: 0.8608 (p0) REVERT: Y 113 GLU cc_start: 0.7865 (tt0) cc_final: 0.7516 (tt0) REVERT: Y 183 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.7250 (mm-30) REVERT: Y 192 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6729 (tt0) REVERT: Y 195 ARG cc_start: 0.7747 (OUTLIER) cc_final: 0.6698 (mtm-85) REVERT: Z 183 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: Z 195 ARG cc_start: 0.7607 (OUTLIER) cc_final: 0.6389 (mtm-85) REVERT: Z 256 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8654 (tp) REVERT: 0 32 TYR cc_start: 0.8817 (m-80) cc_final: 0.8595 (m-10) REVERT: 0 183 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7253 (mm-30) REVERT: 0 188 LYS cc_start: 0.8320 (mmtm) cc_final: 0.7863 (mmmt) REVERT: 0 192 GLU cc_start: 0.7248 (OUTLIER) cc_final: 0.6827 (tt0) REVERT: 1 58 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8687 (mm) REVERT: 1 192 GLU cc_start: 0.7149 (OUTLIER) cc_final: 0.6659 (tt0) REVERT: 1 195 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.6046 (mtm-85) REVERT: 2 1 MET cc_start: 0.7730 (mtm) cc_final: 0.7429 (mtp) REVERT: 2 98 ASN cc_start: 0.8807 (p0) cc_final: 0.8595 (p0) REVERT: 2 113 GLU cc_start: 0.7865 (tt0) cc_final: 0.7513 (tt0) REVERT: 2 183 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.7242 (mm-30) REVERT: 2 192 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6732 (tt0) REVERT: 2 195 ARG cc_start: 0.7742 (OUTLIER) cc_final: 0.6697 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7300 (OUTLIER) cc_final: 0.6954 (p0) REVERT: 3 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7492 (tt0) REVERT: 3 183 GLU cc_start: 0.7508 (OUTLIER) cc_final: 0.7281 (mp0) REVERT: 3 254 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7593 (mt-10) REVERT: 4 58 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8683 (mm) REVERT: 4 192 GLU cc_start: 0.7146 (OUTLIER) cc_final: 0.6652 (tt0) REVERT: 4 195 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.6042 (mtm-85) REVERT: 5 1 MET cc_start: 0.7815 (mtm) cc_final: 0.7543 (mtp) REVERT: 5 98 ASN cc_start: 0.8809 (p0) cc_final: 0.8596 (p0) REVERT: 5 113 GLU cc_start: 0.7857 (tt0) cc_final: 0.7507 (tt0) REVERT: 5 183 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: 5 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6731 (tt0) REVERT: 5 195 ARG cc_start: 0.7745 (OUTLIER) cc_final: 0.6701 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7297 (OUTLIER) cc_final: 0.6950 (p0) REVERT: 6 113 GLU cc_start: 0.7829 (tt0) cc_final: 0.7495 (tt0) REVERT: 6 183 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.7286 (mp0) REVERT: 6 254 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7593 (mt-10) REVERT: 7 183 GLU cc_start: 0.7696 (OUTLIER) cc_final: 0.7339 (mm-30) REVERT: 7 256 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8651 (tp) REVERT: 8 32 TYR cc_start: 0.8817 (m-80) cc_final: 0.8598 (m-10) REVERT: 8 183 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.7247 (mm-30) REVERT: 8 188 LYS cc_start: 0.8321 (mmtm) cc_final: 0.7863 (mmmt) REVERT: 8 192 GLU cc_start: 0.7248 (OUTLIER) cc_final: 0.6823 (tt0) REVERT: 9 1 MET cc_start: 0.7713 (mtm) cc_final: 0.7417 (mtp) REVERT: 9 98 ASN cc_start: 0.8817 (p0) cc_final: 0.8607 (p0) REVERT: 9 113 GLU cc_start: 0.7861 (tt0) cc_final: 0.7511 (tt0) REVERT: 9 183 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7251 (mm-30) REVERT: 9 192 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6731 (tt0) REVERT: 9 195 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.6701 (mtm-85) REVERT: a 60 ASP cc_start: 0.7298 (OUTLIER) cc_final: 0.6948 (p0) REVERT: a 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7494 (tt0) REVERT: a 183 GLU cc_start: 0.7510 (OUTLIER) cc_final: 0.7280 (mp0) REVERT: a 254 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7591 (mt-10) REVERT: b 183 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.7340 (mm-30) REVERT: b 256 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8651 (tp) REVERT: c 32 TYR cc_start: 0.8819 (m-80) cc_final: 0.8602 (m-10) REVERT: c 183 GLU cc_start: 0.7590 (OUTLIER) cc_final: 0.7263 (mm-30) REVERT: c 188 LYS cc_start: 0.8319 (mmtm) cc_final: 0.7863 (mmmt) REVERT: c 192 GLU cc_start: 0.7249 (OUTLIER) cc_final: 0.6824 (tt0) REVERT: d 58 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8685 (mm) REVERT: d 192 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6665 (tt0) REVERT: d 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.6045 (mtm-85) REVERT: e 58 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.8687 (mm) REVERT: e 192 GLU cc_start: 0.7150 (OUTLIER) cc_final: 0.6661 (tt0) REVERT: e 195 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.6047 (mtm-85) REVERT: f 1 MET cc_start: 0.7816 (mtm) cc_final: 0.7546 (mtp) REVERT: f 98 ASN cc_start: 0.8817 (p0) cc_final: 0.8606 (p0) REVERT: f 113 GLU cc_start: 0.7861 (tt0) cc_final: 0.7511 (tt0) REVERT: f 183 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7251 (mm-30) REVERT: f 192 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6728 (tt0) REVERT: f 195 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.6697 (mtm-85) REVERT: g 60 ASP cc_start: 0.7300 (OUTLIER) cc_final: 0.6950 (p0) REVERT: g 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7490 (tt0) REVERT: g 183 GLU cc_start: 0.7513 (OUTLIER) cc_final: 0.7284 (mp0) REVERT: g 254 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7594 (mt-10) REVERT: h 183 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7339 (mm-30) REVERT: h 195 ARG cc_start: 0.7608 (OUTLIER) cc_final: 0.6390 (mtm-85) REVERT: h 256 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8655 (tp) REVERT: i 32 TYR cc_start: 0.8822 (m-80) cc_final: 0.8602 (m-10) REVERT: i 183 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.7264 (mm-30) REVERT: i 188 LYS cc_start: 0.8321 (mmtm) cc_final: 0.7867 (mmmt) REVERT: i 192 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6820 (tt0) REVERT: j 1 MET cc_start: 0.7712 (mtm) cc_final: 0.7418 (mtp) REVERT: j 98 ASN cc_start: 0.8813 (p0) cc_final: 0.8600 (p0) REVERT: j 113 GLU cc_start: 0.7861 (tt0) cc_final: 0.7512 (tt0) REVERT: j 183 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7251 (mm-30) REVERT: j 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6730 (tt0) REVERT: j 195 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.6698 (mtm-85) REVERT: k 60 ASP cc_start: 0.7294 (OUTLIER) cc_final: 0.6941 (p0) REVERT: k 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7494 (tt0) REVERT: k 183 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7286 (mp0) REVERT: k 254 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7594 (mt-10) REVERT: l 183 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: l 256 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8651 (tp) REVERT: m 32 TYR cc_start: 0.8815 (m-80) cc_final: 0.8598 (m-10) REVERT: m 183 GLU cc_start: 0.7582 (OUTLIER) cc_final: 0.7256 (mm-30) REVERT: m 188 LYS cc_start: 0.8317 (mmtm) cc_final: 0.7860 (mmmt) REVERT: m 192 GLU cc_start: 0.7240 (OUTLIER) cc_final: 0.6818 (tt0) REVERT: n 58 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8686 (mm) REVERT: n 192 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.6657 (tt0) REVERT: n 195 ARG cc_start: 0.7733 (OUTLIER) cc_final: 0.6054 (mtm-85) REVERT: o 60 ASP cc_start: 0.7295 (OUTLIER) cc_final: 0.6946 (p0) REVERT: o 113 GLU cc_start: 0.7825 (tt0) cc_final: 0.7490 (tt0) REVERT: o 183 GLU cc_start: 0.7508 (OUTLIER) cc_final: 0.7280 (mp0) REVERT: o 254 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7588 (mt-10) REVERT: p 183 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7334 (mm-30) REVERT: p 195 ARG cc_start: 0.7610 (OUTLIER) cc_final: 0.6391 (mtm-85) REVERT: p 256 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8652 (tp) REVERT: q 32 TYR cc_start: 0.8821 (m-80) cc_final: 0.8602 (m-10) REVERT: q 183 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.7262 (mm-30) REVERT: q 188 LYS cc_start: 0.8318 (mmtm) cc_final: 0.7863 (mmmt) REVERT: q 192 GLU cc_start: 0.7244 (OUTLIER) cc_final: 0.6818 (tt0) REVERT: r 58 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.8686 (mm) REVERT: r 192 GLU cc_start: 0.7154 (OUTLIER) cc_final: 0.6666 (tt0) REVERT: r 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.6045 (mtm-85) REVERT: s 1 MET cc_start: 0.7732 (mtm) cc_final: 0.7434 (mtp) REVERT: s 98 ASN cc_start: 0.8809 (p0) cc_final: 0.8597 (p0) REVERT: s 113 GLU cc_start: 0.7861 (tt0) cc_final: 0.7500 (tt0) REVERT: s 183 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: s 192 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6729 (tt0) REVERT: s 195 ARG cc_start: 0.7741 (OUTLIER) cc_final: 0.6697 (mtm-85) REVERT: t 195 ARG cc_start: 0.7611 (OUTLIER) cc_final: 0.6397 (mtm-85) REVERT: t 256 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8651 (tp) REVERT: u 32 TYR cc_start: 0.8817 (m-80) cc_final: 0.8598 (m-10) REVERT: u 183 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7258 (mm-30) REVERT: u 188 LYS cc_start: 0.8318 (mmtm) cc_final: 0.7863 (mmmt) REVERT: u 192 GLU cc_start: 0.7242 (OUTLIER) cc_final: 0.6818 (tt0) REVERT: v 58 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8684 (mm) REVERT: v 192 GLU cc_start: 0.7127 (OUTLIER) cc_final: 0.6634 (tt0) REVERT: v 195 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.6048 (mtm-85) REVERT: w 1 MET cc_start: 0.7817 (mtm) cc_final: 0.7544 (mtp) REVERT: w 98 ASN cc_start: 0.8808 (p0) cc_final: 0.8596 (p0) REVERT: w 113 GLU cc_start: 0.7862 (tt0) cc_final: 0.7514 (tt0) REVERT: w 183 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: w 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6732 (tt0) REVERT: w 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6700 (mtm-85) REVERT: x 60 ASP cc_start: 0.7301 (OUTLIER) cc_final: 0.6953 (p0) REVERT: x 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7491 (tt0) REVERT: x 254 GLU cc_start: 0.7792 (OUTLIER) cc_final: 0.7590 (mt-10) outliers start: 446 outliers final: 132 residues processed: 1218 average time/residue: 2.1298 time to fit residues: 3526.1940 Evaluate side-chains 1116 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 822 time to evaluate : 10.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 183 GLU Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain F residue 2 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 254 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 256 LEU Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 254 GLU Chi-restraints excluded: chain L residue 256 LEU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain M residue 256 LEU Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 2 GLU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain R residue 256 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 2 GLU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 183 GLU Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 254 GLU Chi-restraints excluded: chain U residue 256 LEU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain V residue 256 LEU Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain Z residue 256 LEU Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 183 GLU Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 254 GLU Chi-restraints excluded: chain 3 residue 256 LEU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 2 GLU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 183 GLU Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 254 GLU Chi-restraints excluded: chain 6 residue 256 LEU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 256 LEU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 2 GLU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 183 GLU Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 254 GLU Chi-restraints excluded: chain a residue 256 LEU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 2 GLU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 183 GLU Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 254 GLU Chi-restraints excluded: chain g residue 256 LEU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain h residue 256 LEU Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 183 GLU Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 254 GLU Chi-restraints excluded: chain k residue 256 LEU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain l residue 256 LEU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain o residue 2 GLU Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 183 GLU Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 254 GLU Chi-restraints excluded: chain o residue 256 LEU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain p residue 256 LEU Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain t residue 256 LEU Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 2 GLU Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 254 GLU Chi-restraints excluded: chain x residue 256 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 1.9990 chunk 1067 optimal weight: 2.9990 chunk 736 optimal weight: 7.9990 chunk 157 optimal weight: 6.9990 chunk 677 optimal weight: 2.9990 chunk 952 optimal weight: 7.9990 chunk 1424 optimal weight: 4.9990 chunk 1507 optimal weight: 0.8980 chunk 744 optimal weight: 8.9990 chunk 1349 optimal weight: 0.0170 chunk 406 optimal weight: 10.0000 overall best weight: 1.7824 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.1659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.018 131340 Z= 0.165 Angle : 0.488 5.762 177420 Z= 0.250 Chirality : 0.041 0.136 19620 Planarity : 0.004 0.048 22620 Dihedral : 6.424 41.698 18060 Min Nonbonded Distance : 2.270 Molprobity Statistics. All-atom Clashscore : 2.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.98 % Allowed : 13.07 % Favored : 83.94 % 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: 0.68 (0.07), residues: 15540 helix: 3.16 (0.07), residues: 5040 sheet: -0.16 (0.08), residues: 4080 loop : -1.41 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP k 45 HIS 0.001 0.000 HIS B 50 PHE 0.007 0.001 PHE O 114 TYR 0.007 0.001 TYR W 230 ARG 0.003 0.000 ARG 4 195 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1189 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 774 time to evaluate : 11.150 Fit side-chains REVERT: A 156 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.7895 (mp) REVERT: A 183 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7270 (mm-30) REVERT: A 195 ARG cc_start: 0.7561 (OUTLIER) cc_final: 0.6317 (mtm-85) REVERT: A 256 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8597 (tp) REVERT: B 32 TYR cc_start: 0.8732 (m-80) cc_final: 0.8529 (m-10) REVERT: B 183 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7214 (mm-30) REVERT: B 188 LYS cc_start: 0.8246 (mmtm) cc_final: 0.7816 (mmmt) REVERT: B 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6848 (tt0) REVERT: C 58 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8881 (mm) REVERT: C 192 GLU cc_start: 0.7144 (OUTLIER) cc_final: 0.6626 (tt0) REVERT: C 195 ARG cc_start: 0.7714 (OUTLIER) cc_final: 0.6063 (mtm-85) REVERT: D 1 MET cc_start: 0.7734 (mtm) cc_final: 0.7437 (mtp) REVERT: D 98 ASN cc_start: 0.8778 (p0) cc_final: 0.8547 (p0) REVERT: D 113 GLU cc_start: 0.7831 (tt0) cc_final: 0.7503 (tt0) REVERT: D 183 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.7231 (mm-30) REVERT: D 192 GLU cc_start: 0.7272 (OUTLIER) cc_final: 0.6776 (tt0) REVERT: D 195 ARG cc_start: 0.7754 (OUTLIER) cc_final: 0.6708 (mtm-85) REVERT: E 60 ASP cc_start: 0.7195 (OUTLIER) cc_final: 0.6903 (p0) REVERT: E 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7602 (tt0) REVERT: E 161 LYS cc_start: 0.8113 (OUTLIER) cc_final: 0.7913 (tttt) REVERT: F 60 ASP cc_start: 0.7190 (OUTLIER) cc_final: 0.6897 (p0) REVERT: F 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7601 (tt0) REVERT: G 156 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.7897 (mp) REVERT: G 183 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.7280 (mm-30) REVERT: G 195 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6318 (mtm-85) REVERT: G 256 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8583 (tp) REVERT: H 32 TYR cc_start: 0.8728 (m-80) cc_final: 0.8527 (m-10) REVERT: H 183 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7207 (mm-30) REVERT: H 188 LYS cc_start: 0.8247 (mmtm) cc_final: 0.7819 (mmmt) REVERT: H 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6866 (tt0) REVERT: I 58 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8880 (mm) REVERT: I 192 GLU cc_start: 0.7149 (OUTLIER) cc_final: 0.6632 (tt0) REVERT: I 195 ARG cc_start: 0.7714 (OUTLIER) cc_final: 0.6060 (mtm-85) REVERT: J 1 MET cc_start: 0.7729 (mtm) cc_final: 0.7441 (mtp) REVERT: J 98 ASN cc_start: 0.8778 (p0) cc_final: 0.8548 (p0) REVERT: J 113 GLU cc_start: 0.7829 (tt0) cc_final: 0.7501 (tt0) REVERT: J 183 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.7229 (mm-30) REVERT: J 192 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6777 (tt0) REVERT: J 195 ARG cc_start: 0.7750 (OUTLIER) cc_final: 0.6709 (mtm-85) REVERT: K 1 MET cc_start: 0.7773 (mtm) cc_final: 0.7504 (mtp) REVERT: K 98 ASN cc_start: 0.8776 (p0) cc_final: 0.8547 (p0) REVERT: K 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7504 (tt0) REVERT: K 183 GLU cc_start: 0.7549 (OUTLIER) cc_final: 0.7226 (mm-30) REVERT: K 192 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6776 (tt0) REVERT: K 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6708 (mtm-85) REVERT: L 60 ASP cc_start: 0.7194 (OUTLIER) cc_final: 0.6904 (p0) REVERT: L 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7600 (tt0) REVERT: L 161 LYS cc_start: 0.8117 (OUTLIER) cc_final: 0.7914 (tttt) REVERT: M 156 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.7894 (mp) REVERT: M 183 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7275 (mm-30) REVERT: M 195 ARG cc_start: 0.7565 (OUTLIER) cc_final: 0.6317 (mtm-85) REVERT: M 256 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8597 (tp) REVERT: N 32 TYR cc_start: 0.8728 (m-80) cc_final: 0.8527 (m-10) REVERT: N 183 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7213 (mm-30) REVERT: N 188 LYS cc_start: 0.8245 (mmtm) cc_final: 0.7817 (mmmt) REVERT: N 192 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6860 (tt0) REVERT: O 58 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8882 (mm) REVERT: O 192 GLU cc_start: 0.7152 (OUTLIER) cc_final: 0.6636 (tt0) REVERT: O 195 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.6067 (mtm-85) REVERT: P 58 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8881 (mm) REVERT: P 192 GLU cc_start: 0.7152 (OUTLIER) cc_final: 0.6633 (tt0) REVERT: P 195 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.6066 (mtm-85) REVERT: Q 1 MET cc_start: 0.7774 (mtm) cc_final: 0.7507 (mtp) REVERT: Q 98 ASN cc_start: 0.8775 (p0) cc_final: 0.8545 (p0) REVERT: Q 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7505 (tt0) REVERT: Q 183 GLU cc_start: 0.7557 (OUTLIER) cc_final: 0.7230 (mm-30) REVERT: Q 192 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6778 (tt0) REVERT: Q 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6710 (mtm-85) REVERT: R 60 ASP cc_start: 0.7197 (OUTLIER) cc_final: 0.6907 (p0) REVERT: R 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7601 (tt0) REVERT: S 156 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.7896 (mp) REVERT: S 183 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.7268 (mm-30) REVERT: S 195 ARG cc_start: 0.7567 (OUTLIER) cc_final: 0.6319 (mtm-85) REVERT: S 256 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8595 (tp) REVERT: T 32 TYR cc_start: 0.8724 (m-80) cc_final: 0.8521 (m-10) REVERT: T 183 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7214 (mm-30) REVERT: T 188 LYS cc_start: 0.8245 (mmtm) cc_final: 0.7816 (mmmt) REVERT: T 192 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.6862 (tt0) REVERT: U 60 ASP cc_start: 0.7188 (OUTLIER) cc_final: 0.6895 (p0) REVERT: U 113 GLU cc_start: 0.7831 (tt0) cc_final: 0.7600 (tt0) REVERT: U 161 LYS cc_start: 0.8117 (OUTLIER) cc_final: 0.7916 (tttt) REVERT: V 2 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7826 (mt-10) REVERT: V 156 LEU cc_start: 0.8756 (OUTLIER) cc_final: 0.7898 (mp) REVERT: V 183 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7273 (mm-30) REVERT: V 195 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6310 (mtm-85) REVERT: V 256 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8597 (tp) REVERT: W 32 TYR cc_start: 0.8729 (m-80) cc_final: 0.8526 (m-10) REVERT: W 183 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7209 (mm-30) REVERT: W 188 LYS cc_start: 0.8245 (mmtm) cc_final: 0.7816 (mmmt) REVERT: W 192 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.6866 (tt0) REVERT: X 58 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8880 (mm) REVERT: X 192 GLU cc_start: 0.7150 (OUTLIER) cc_final: 0.6626 (tt0) REVERT: X 195 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.6076 (mtm-85) REVERT: Y 1 MET cc_start: 0.7731 (mtm) cc_final: 0.7441 (mtp) REVERT: Y 98 ASN cc_start: 0.8775 (p0) cc_final: 0.8546 (p0) REVERT: Y 113 GLU cc_start: 0.7836 (tt0) cc_final: 0.7505 (tt0) REVERT: Y 183 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7233 (mm-30) REVERT: Y 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6775 (tt0) REVERT: Y 195 ARG cc_start: 0.7753 (OUTLIER) cc_final: 0.6711 (mtm-85) REVERT: Z 2 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7826 (mt-10) REVERT: Z 156 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.7894 (mp) REVERT: Z 183 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7270 (mm-30) REVERT: Z 195 ARG cc_start: 0.7567 (OUTLIER) cc_final: 0.6320 (mtm-85) REVERT: Z 256 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8598 (tp) REVERT: 0 32 TYR cc_start: 0.8726 (m-80) cc_final: 0.8524 (m-10) REVERT: 0 183 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7207 (mm-30) REVERT: 0 188 LYS cc_start: 0.8246 (mmtm) cc_final: 0.7816 (mmmt) REVERT: 0 192 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6862 (tt0) REVERT: 1 58 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8882 (mm) REVERT: 1 192 GLU cc_start: 0.7151 (OUTLIER) cc_final: 0.6633 (tt0) REVERT: 1 195 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.6071 (mtm-85) REVERT: 2 1 MET cc_start: 0.7730 (mtm) cc_final: 0.7438 (mtp) REVERT: 2 98 ASN cc_start: 0.8774 (p0) cc_final: 0.8545 (p0) REVERT: 2 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7505 (tt0) REVERT: 2 183 GLU cc_start: 0.7544 (OUTLIER) cc_final: 0.7223 (mm-30) REVERT: 2 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6781 (tt0) REVERT: 2 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6705 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7190 (OUTLIER) cc_final: 0.6901 (p0) REVERT: 3 113 GLU cc_start: 0.7835 (tt0) cc_final: 0.7602 (tt0) REVERT: 4 58 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8880 (mm) REVERT: 4 192 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6626 (tt0) REVERT: 4 195 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.6068 (mtm-85) REVERT: 5 1 MET cc_start: 0.7770 (mtm) cc_final: 0.7502 (mtp) REVERT: 5 98 ASN cc_start: 0.8775 (p0) cc_final: 0.8555 (p0) REVERT: 5 113 GLU cc_start: 0.7831 (tt0) cc_final: 0.7501 (tt0) REVERT: 5 183 GLU cc_start: 0.7549 (OUTLIER) cc_final: 0.7228 (mm-30) REVERT: 5 192 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6778 (tt0) REVERT: 5 195 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.6713 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7193 (OUTLIER) cc_final: 0.6900 (p0) REVERT: 6 113 GLU cc_start: 0.7835 (tt0) cc_final: 0.7603 (tt0) REVERT: 7 183 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7269 (mm-30) REVERT: 7 256 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8581 (tp) REVERT: 8 183 GLU cc_start: 0.7526 (OUTLIER) cc_final: 0.7209 (mm-30) REVERT: 8 188 LYS cc_start: 0.8246 (mmtm) cc_final: 0.7815 (mmmt) REVERT: 8 192 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6852 (tt0) REVERT: 9 1 MET cc_start: 0.7728 (mtm) cc_final: 0.7439 (mtp) REVERT: 9 98 ASN cc_start: 0.8776 (p0) cc_final: 0.8546 (p0) REVERT: 9 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7503 (tt0) REVERT: 9 183 GLU cc_start: 0.7550 (OUTLIER) cc_final: 0.7231 (mm-30) REVERT: 9 192 GLU cc_start: 0.7279 (OUTLIER) cc_final: 0.6777 (tt0) REVERT: 9 195 ARG cc_start: 0.7763 (OUTLIER) cc_final: 0.6728 (mtm-85) REVERT: a 60 ASP cc_start: 0.7193 (OUTLIER) cc_final: 0.6899 (p0) REVERT: a 113 GLU cc_start: 0.7835 (tt0) cc_final: 0.7600 (tt0) REVERT: a 161 LYS cc_start: 0.8115 (OUTLIER) cc_final: 0.7914 (tttt) REVERT: b 183 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7276 (mm-30) REVERT: b 256 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8580 (tp) REVERT: c 32 TYR cc_start: 0.8730 (m-80) cc_final: 0.8529 (m-10) REVERT: c 183 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.7211 (mm-30) REVERT: c 188 LYS cc_start: 0.8243 (mmtm) cc_final: 0.7813 (mmmt) REVERT: c 192 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.6867 (tt0) REVERT: d 58 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8881 (mm) REVERT: d 192 GLU cc_start: 0.7154 (OUTLIER) cc_final: 0.6636 (tt0) REVERT: d 195 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.6069 (mtm-85) REVERT: e 58 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8881 (mm) REVERT: e 192 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6635 (tt0) REVERT: e 195 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.6066 (mtm-85) REVERT: f 1 MET cc_start: 0.7770 (mtm) cc_final: 0.7507 (mtp) REVERT: f 98 ASN cc_start: 0.8779 (p0) cc_final: 0.8558 (p0) REVERT: f 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7503 (tt0) REVERT: f 183 GLU cc_start: 0.7550 (OUTLIER) cc_final: 0.7232 (mm-30) REVERT: f 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6775 (tt0) REVERT: f 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6708 (mtm-85) REVERT: g 60 ASP cc_start: 0.7192 (OUTLIER) cc_final: 0.6899 (p0) REVERT: g 113 GLU cc_start: 0.7831 (tt0) cc_final: 0.7596 (tt0) REVERT: h 156 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.7899 (mp) REVERT: h 183 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7277 (mm-30) REVERT: h 195 ARG cc_start: 0.7565 (OUTLIER) cc_final: 0.6313 (mtm-85) REVERT: h 256 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8598 (tp) REVERT: i 32 TYR cc_start: 0.8730 (m-80) cc_final: 0.8527 (m-10) REVERT: i 183 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.7213 (mm-30) REVERT: i 188 LYS cc_start: 0.8246 (mmtm) cc_final: 0.7819 (mmmt) REVERT: i 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6861 (tt0) REVERT: j 1 MET cc_start: 0.7729 (mtm) cc_final: 0.7440 (mtp) REVERT: j 98 ASN cc_start: 0.8780 (p0) cc_final: 0.8549 (p0) REVERT: j 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7500 (tt0) REVERT: j 183 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7234 (mm-30) REVERT: j 192 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6776 (tt0) REVERT: j 195 ARG cc_start: 0.7765 (OUTLIER) cc_final: 0.6726 (mtm-85) REVERT: k 60 ASP cc_start: 0.7184 (OUTLIER) cc_final: 0.6893 (p0) REVERT: k 113 GLU cc_start: 0.7835 (tt0) cc_final: 0.7602 (tt0) REVERT: k 161 LYS cc_start: 0.8116 (OUTLIER) cc_final: 0.7914 (tttt) REVERT: l 183 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7270 (mm-30) REVERT: l 256 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8580 (tp) REVERT: m 32 TYR cc_start: 0.8725 (m-80) cc_final: 0.8525 (m-10) REVERT: m 183 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.7207 (mm-30) REVERT: m 188 LYS cc_start: 0.8246 (mmtm) cc_final: 0.7813 (mmmt) REVERT: m 192 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.6864 (tt0) REVERT: n 58 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8881 (mm) REVERT: n 192 GLU cc_start: 0.7123 (OUTLIER) cc_final: 0.6608 (tt0) REVERT: n 195 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.6075 (mtm-85) REVERT: o 60 ASP cc_start: 0.7187 (OUTLIER) cc_final: 0.6896 (p0) REVERT: o 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7597 (tt0) REVERT: o 161 LYS cc_start: 0.8114 (OUTLIER) cc_final: 0.7913 (tttt) REVERT: p 156 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.7900 (mp) REVERT: p 183 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.7272 (mm-30) REVERT: p 195 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6313 (mtm-85) REVERT: p 256 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8594 (tp) REVERT: q 32 TYR cc_start: 0.8732 (m-80) cc_final: 0.8527 (m-10) REVERT: q 183 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7210 (mm-30) REVERT: q 188 LYS cc_start: 0.8243 (mmtm) cc_final: 0.7815 (mmmt) REVERT: q 192 GLU cc_start: 0.7265 (OUTLIER) cc_final: 0.6859 (tt0) REVERT: r 58 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8878 (mm) REVERT: r 192 GLU cc_start: 0.7154 (OUTLIER) cc_final: 0.6634 (tt0) REVERT: r 195 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.6067 (mtm-85) REVERT: s 1 MET cc_start: 0.7731 (mtm) cc_final: 0.7442 (mtp) REVERT: s 98 ASN cc_start: 0.8777 (p0) cc_final: 0.8547 (p0) REVERT: s 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7504 (tt0) REVERT: s 183 GLU cc_start: 0.7549 (OUTLIER) cc_final: 0.7230 (mm-30) REVERT: s 192 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6776 (tt0) REVERT: s 195 ARG cc_start: 0.7747 (OUTLIER) cc_final: 0.6710 (mtm-85) REVERT: t 156 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.7900 (mp) REVERT: t 183 GLU cc_start: 0.7692 (OUTLIER) cc_final: 0.7122 (mp0) REVERT: t 195 ARG cc_start: 0.7566 (OUTLIER) cc_final: 0.6310 (mtm-85) REVERT: t 256 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8596 (tp) REVERT: u 32 TYR cc_start: 0.8728 (m-80) cc_final: 0.8525 (m-10) REVERT: u 183 GLU cc_start: 0.7526 (OUTLIER) cc_final: 0.7209 (mm-30) REVERT: u 188 LYS cc_start: 0.8246 (mmtm) cc_final: 0.7816 (mmmt) REVERT: u 192 GLU cc_start: 0.7262 (OUTLIER) cc_final: 0.6864 (tt0) REVERT: v 58 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8880 (mm) REVERT: v 192 GLU cc_start: 0.7115 (OUTLIER) cc_final: 0.6602 (tt0) REVERT: v 195 ARG cc_start: 0.7718 (OUTLIER) cc_final: 0.6069 (mtm-85) REVERT: w 1 MET cc_start: 0.7770 (mtm) cc_final: 0.7508 (mtp) REVERT: w 98 ASN cc_start: 0.8775 (p0) cc_final: 0.8545 (p0) REVERT: w 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7504 (tt0) REVERT: w 183 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7234 (mm-30) REVERT: w 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6777 (tt0) REVERT: w 195 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.6712 (mtm-85) REVERT: x 60 ASP cc_start: 0.7190 (OUTLIER) cc_final: 0.6899 (p0) REVERT: x 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7600 (tt0) outliers start: 415 outliers final: 163 residues processed: 1089 average time/residue: 2.0912 time to fit residues: 3116.6379 Evaluate side-chains 1048 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 727 time to evaluate : 9.965 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 143 SER Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain C residue 206 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 161 LYS Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain F residue 2 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 256 LEU Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 143 SER Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 206 GLU Chi-restraints excluded: chain I residue 256 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 161 LYS Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 256 LEU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain M residue 256 LEU Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 143 SER Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain O residue 206 GLU Chi-restraints excluded: chain O residue 256 LEU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 143 SER Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain P residue 206 GLU Chi-restraints excluded: chain P residue 256 LEU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 2 GLU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 256 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain S residue 256 LEU Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 2 GLU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 161 LYS Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 256 LEU Chi-restraints excluded: chain V residue 2 GLU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain V residue 256 LEU Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 143 SER Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain X residue 206 GLU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain Z residue 256 LEU Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 143 SER Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 1 residue 206 GLU Chi-restraints excluded: chain 1 residue 256 LEU Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 256 LEU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 143 SER Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 4 residue 206 GLU Chi-restraints excluded: chain 4 residue 256 LEU Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 2 GLU Chi-restraints excluded: chain 6 residue 24 ARG Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 256 LEU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 256 LEU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 2 GLU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 161 LYS Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 256 LEU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 143 SER Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 206 GLU Chi-restraints excluded: chain d residue 256 LEU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain e residue 206 GLU Chi-restraints excluded: chain e residue 256 LEU Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 2 GLU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 256 LEU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain h residue 256 LEU Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 24 ARG Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 161 LYS Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 256 LEU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain l residue 256 LEU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 143 SER Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain n residue 206 GLU Chi-restraints excluded: chain n residue 256 LEU Chi-restraints excluded: chain o residue 2 GLU Chi-restraints excluded: chain o residue 24 ARG Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 161 LYS Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 256 LEU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain p residue 256 LEU Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 143 SER Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain r residue 206 GLU Chi-restraints excluded: chain r residue 256 LEU Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 183 GLU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain t residue 256 LEU Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 143 SER Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain v residue 206 GLU Chi-restraints excluded: chain v residue 256 LEU Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 2 GLU Chi-restraints excluded: chain x residue 24 ARG Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 256 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 1.9990 chunk 855 optimal weight: 6.9990 chunk 21 optimal weight: 10.0000 chunk 1122 optimal weight: 2.9990 chunk 622 optimal weight: 2.9990 chunk 1286 optimal weight: 8.9990 chunk 1042 optimal weight: 0.7980 chunk 1 optimal weight: 2.9990 chunk 769 optimal weight: 6.9990 chunk 1353 optimal weight: 0.9980 chunk 380 optimal weight: 0.9980 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 252 ASN H 252 ASN N 252 ASN T 252 ASN W 252 ASN 0 252 ASN 8 252 ASN c 252 ASN i 252 ASN m 252 ASN q 252 ASN u 252 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.1793 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.017 131340 Z= 0.150 Angle : 0.469 5.337 177420 Z= 0.240 Chirality : 0.041 0.136 19620 Planarity : 0.004 0.047 22620 Dihedral : 5.836 36.421 18060 Min Nonbonded Distance : 2.275 Molprobity Statistics. All-atom Clashscore : 2.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 2.97 % Allowed : 14.15 % Favored : 82.88 % 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: 0.77 (0.07), residues: 15540 helix: 3.24 (0.07), residues: 5040 sheet: -0.11 (0.08), residues: 4080 loop : -1.38 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 6 45 HIS 0.001 0.000 HIS u 50 PHE 0.007 0.001 PHE I 114 TYR 0.007 0.001 TYR 0 230 ARG 0.003 0.000 ARG 1 195 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1224 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 810 time to evaluate : 11.272 Fit side-chains REVERT: A 156 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.7848 (mp) REVERT: A 183 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: A 195 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.6348 (mtm-85) REVERT: B 183 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.7189 (mm-30) REVERT: B 192 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.6858 (tt0) REVERT: C 58 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8876 (mm) REVERT: C 192 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6653 (tt0) REVERT: C 195 ARG cc_start: 0.7610 (OUTLIER) cc_final: 0.5936 (mtm-85) REVERT: D 1 MET cc_start: 0.7749 (mtm) cc_final: 0.7460 (mtp) REVERT: D 98 ASN cc_start: 0.8723 (p0) cc_final: 0.8501 (p0) REVERT: D 113 GLU cc_start: 0.7839 (tt0) cc_final: 0.7523 (tt0) REVERT: D 183 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7325 (mm-30) REVERT: D 188 LYS cc_start: 0.8395 (mptt) cc_final: 0.8156 (mmtm) REVERT: D 192 GLU cc_start: 0.7282 (OUTLIER) cc_final: 0.6759 (tt0) REVERT: D 195 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.6689 (mtm-85) REVERT: E 60 ASP cc_start: 0.7139 (OUTLIER) cc_final: 0.6873 (p0) REVERT: E 113 GLU cc_start: 0.7849 (tt0) cc_final: 0.7610 (tt0) REVERT: E 161 LYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7898 (tttt) REVERT: E 183 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.7029 (mm-30) REVERT: E 254 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: F 60 ASP cc_start: 0.7135 (OUTLIER) cc_final: 0.6867 (p0) REVERT: F 113 GLU cc_start: 0.7846 (tt0) cc_final: 0.7607 (tt0) REVERT: F 183 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7025 (mm-30) REVERT: F 254 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: G 156 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.7850 (mp) REVERT: G 183 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: G 188 LYS cc_start: 0.8356 (mmtm) cc_final: 0.8027 (mmpt) REVERT: G 195 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6346 (mtm-85) REVERT: H 183 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7182 (mm-30) REVERT: H 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6853 (tt0) REVERT: I 58 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8899 (mm) REVERT: I 192 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6669 (tt0) REVERT: I 195 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.5957 (mtm-85) REVERT: J 1 MET cc_start: 0.7726 (mtm) cc_final: 0.7434 (mtp) REVERT: J 98 ASN cc_start: 0.8723 (p0) cc_final: 0.8500 (p0) REVERT: J 113 GLU cc_start: 0.7838 (tt0) cc_final: 0.7523 (tt0) REVERT: J 183 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7325 (mm-30) REVERT: J 188 LYS cc_start: 0.8398 (mptt) cc_final: 0.8161 (mmtm) REVERT: J 192 GLU cc_start: 0.7285 (OUTLIER) cc_final: 0.6761 (tt0) REVERT: J 195 ARG cc_start: 0.7696 (OUTLIER) cc_final: 0.6691 (mtm-85) REVERT: K 1 MET cc_start: 0.7763 (mtm) cc_final: 0.7506 (mtp) REVERT: K 98 ASN cc_start: 0.8720 (p0) cc_final: 0.8497 (p0) REVERT: K 113 GLU cc_start: 0.7843 (tt0) cc_final: 0.7524 (tt0) REVERT: K 183 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7320 (mm-30) REVERT: K 188 LYS cc_start: 0.8395 (mptt) cc_final: 0.8152 (mmtm) REVERT: K 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6758 (tt0) REVERT: K 195 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.6689 (mtm-85) REVERT: L 60 ASP cc_start: 0.7142 (OUTLIER) cc_final: 0.6877 (p0) REVERT: L 113 GLU cc_start: 0.7887 (tt0) cc_final: 0.7648 (tt0) REVERT: L 161 LYS cc_start: 0.8114 (OUTLIER) cc_final: 0.7902 (tttt) REVERT: L 183 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.7021 (mm-30) REVERT: L 254 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7622 (mt-10) REVERT: M 156 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.7846 (mp) REVERT: M 183 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.7248 (mm-30) REVERT: M 195 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6343 (mtm-85) REVERT: N 183 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7188 (mm-30) REVERT: N 192 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.6848 (tt0) REVERT: O 58 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8878 (mm) REVERT: O 192 GLU cc_start: 0.7138 (OUTLIER) cc_final: 0.6678 (tt0) REVERT: O 195 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.5962 (mtm-85) REVERT: P 58 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8877 (mm) REVERT: P 192 GLU cc_start: 0.7132 (OUTLIER) cc_final: 0.6633 (tt0) REVERT: P 195 ARG cc_start: 0.7620 (OUTLIER) cc_final: 0.5959 (mtm-85) REVERT: Q 1 MET cc_start: 0.7764 (mtm) cc_final: 0.7510 (mtp) REVERT: Q 98 ASN cc_start: 0.8723 (p0) cc_final: 0.8500 (p0) REVERT: Q 113 GLU cc_start: 0.7843 (tt0) cc_final: 0.7527 (tt0) REVERT: Q 183 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7325 (mm-30) REVERT: Q 192 GLU cc_start: 0.7286 (OUTLIER) cc_final: 0.6758 (tt0) REVERT: Q 195 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.6688 (mtm-85) REVERT: R 60 ASP cc_start: 0.7144 (OUTLIER) cc_final: 0.6876 (p0) REVERT: R 113 GLU cc_start: 0.7848 (tt0) cc_final: 0.7609 (tt0) REVERT: R 183 GLU cc_start: 0.7402 (OUTLIER) cc_final: 0.7059 (mm-30) REVERT: R 254 GLU cc_start: 0.7838 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: S 156 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.7900 (mp) REVERT: S 183 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.7241 (mm-30) REVERT: S 195 ARG cc_start: 0.7511 (OUTLIER) cc_final: 0.6399 (mtm-85) REVERT: T 183 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7190 (mm-30) REVERT: T 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6858 (tt0) REVERT: U 60 ASP cc_start: 0.7129 (OUTLIER) cc_final: 0.6863 (p0) REVERT: U 113 GLU cc_start: 0.7847 (tt0) cc_final: 0.7608 (tt0) REVERT: U 161 LYS cc_start: 0.8115 (OUTLIER) cc_final: 0.7904 (tttt) REVERT: U 183 GLU cc_start: 0.7383 (OUTLIER) cc_final: 0.7026 (mm-30) REVERT: U 254 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7627 (mt-10) REVERT: V 2 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7832 (mt-10) REVERT: V 156 LEU cc_start: 0.8731 (OUTLIER) cc_final: 0.7850 (mp) REVERT: V 183 GLU cc_start: 0.7614 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: V 195 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6342 (mtm-85) REVERT: W 183 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.7184 (mm-30) REVERT: W 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6854 (tt0) REVERT: X 58 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8902 (mm) REVERT: X 192 GLU cc_start: 0.7116 (OUTLIER) cc_final: 0.6643 (tt0) REVERT: X 195 ARG cc_start: 0.7623 (OUTLIER) cc_final: 0.5964 (mtm-85) REVERT: Y 1 MET cc_start: 0.7720 (mtm) cc_final: 0.7429 (mtp) REVERT: Y 98 ASN cc_start: 0.8718 (p0) cc_final: 0.8493 (p0) REVERT: Y 113 GLU cc_start: 0.7844 (tt0) cc_final: 0.7525 (tt0) REVERT: Y 183 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7324 (mm-30) REVERT: Y 188 LYS cc_start: 0.8395 (mptt) cc_final: 0.8156 (mmtm) REVERT: Y 192 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6756 (tt0) REVERT: Y 195 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.6687 (mtm-85) REVERT: Z 2 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7833 (mt-10) REVERT: Z 156 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.7844 (mp) REVERT: Z 183 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: Z 195 ARG cc_start: 0.7512 (OUTLIER) cc_final: 0.6347 (mtm-85) REVERT: 0 183 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7182 (mm-30) REVERT: 0 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6851 (tt0) REVERT: 1 58 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8902 (mm) REVERT: 1 192 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6671 (tt0) REVERT: 1 195 ARG cc_start: 0.7626 (OUTLIER) cc_final: 0.5961 (mtm-85) REVERT: 2 1 MET cc_start: 0.7720 (mtm) cc_final: 0.7429 (mtp) REVERT: 2 98 ASN cc_start: 0.8721 (p0) cc_final: 0.8499 (p0) REVERT: 2 113 GLU cc_start: 0.7845 (tt0) cc_final: 0.7528 (tt0) REVERT: 2 183 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7317 (mm-30) REVERT: 2 188 LYS cc_start: 0.8395 (mptt) cc_final: 0.8156 (mmtm) REVERT: 2 192 GLU cc_start: 0.7288 (OUTLIER) cc_final: 0.6763 (tt0) REVERT: 2 195 ARG cc_start: 0.7699 (OUTLIER) cc_final: 0.6686 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7137 (OUTLIER) cc_final: 0.6870 (p0) REVERT: 3 113 GLU cc_start: 0.7848 (tt0) cc_final: 0.7609 (tt0) REVERT: 3 183 GLU cc_start: 0.7381 (OUTLIER) cc_final: 0.7024 (mm-30) REVERT: 3 254 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7625 (mt-10) REVERT: 4 58 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8874 (mm) REVERT: 4 192 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6667 (tt0) REVERT: 4 195 ARG cc_start: 0.7619 (OUTLIER) cc_final: 0.5960 (mtm-85) REVERT: 5 1 MET cc_start: 0.7762 (mtm) cc_final: 0.7506 (mtp) REVERT: 5 98 ASN cc_start: 0.8739 (p0) cc_final: 0.8530 (p0) REVERT: 5 113 GLU cc_start: 0.7838 (tt0) cc_final: 0.7521 (tt0) REVERT: 5 183 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7323 (mm-30) REVERT: 5 188 LYS cc_start: 0.8394 (mptt) cc_final: 0.8156 (mmtm) REVERT: 5 192 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.6760 (tt0) REVERT: 5 195 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.6690 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7138 (OUTLIER) cc_final: 0.6870 (p0) REVERT: 6 113 GLU cc_start: 0.7888 (tt0) cc_final: 0.7649 (tt0) REVERT: 6 183 GLU cc_start: 0.7385 (OUTLIER) cc_final: 0.7027 (mm-30) REVERT: 6 254 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7624 (mt-10) REVERT: 7 183 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: 8 183 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7182 (mm-30) REVERT: 8 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6860 (tt0) REVERT: 9 1 MET cc_start: 0.7746 (mtm) cc_final: 0.7455 (mtp) REVERT: 9 98 ASN cc_start: 0.8723 (p0) cc_final: 0.8500 (p0) REVERT: 9 113 GLU cc_start: 0.7841 (tt0) cc_final: 0.7525 (tt0) REVERT: 9 183 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7324 (mm-30) REVERT: 9 188 LYS cc_start: 0.8398 (mptt) cc_final: 0.8157 (mmtm) REVERT: 9 192 GLU cc_start: 0.7279 (OUTLIER) cc_final: 0.6754 (tt0) REVERT: 9 195 ARG cc_start: 0.7691 (OUTLIER) cc_final: 0.6684 (mtm-85) REVERT: a 60 ASP cc_start: 0.7135 (OUTLIER) cc_final: 0.6867 (p0) REVERT: a 113 GLU cc_start: 0.7887 (tt0) cc_final: 0.7648 (tt0) REVERT: a 161 LYS cc_start: 0.8114 (OUTLIER) cc_final: 0.7903 (tttt) REVERT: a 183 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.7022 (mm-30) REVERT: a 254 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: b 183 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: c 183 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7187 (mm-30) REVERT: c 192 GLU cc_start: 0.7272 (OUTLIER) cc_final: 0.6858 (tt0) REVERT: d 58 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8878 (mm) REVERT: d 192 GLU cc_start: 0.7112 (OUTLIER) cc_final: 0.6644 (tt0) REVERT: d 195 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.5957 (mtm-85) REVERT: e 58 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8878 (mm) REVERT: e 192 GLU cc_start: 0.7132 (OUTLIER) cc_final: 0.6667 (tt0) REVERT: e 195 ARG cc_start: 0.7620 (OUTLIER) cc_final: 0.5952 (mtm-85) REVERT: f 1 MET cc_start: 0.7757 (mtm) cc_final: 0.7502 (mtp) REVERT: f 98 ASN cc_start: 0.8722 (p0) cc_final: 0.8508 (p0) REVERT: f 113 GLU cc_start: 0.7841 (tt0) cc_final: 0.7525 (tt0) REVERT: f 183 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7323 (mm-30) REVERT: f 188 LYS cc_start: 0.8396 (mptt) cc_final: 0.8155 (mmtm) REVERT: f 192 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6753 (tt0) REVERT: f 195 ARG cc_start: 0.7694 (OUTLIER) cc_final: 0.6687 (mtm-85) REVERT: g 60 ASP cc_start: 0.7137 (OUTLIER) cc_final: 0.6868 (p0) REVERT: g 113 GLU cc_start: 0.7845 (tt0) cc_final: 0.7604 (tt0) REVERT: g 183 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.7026 (mm-30) REVERT: g 254 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7626 (mt-10) REVERT: h 156 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.7855 (mp) REVERT: h 183 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: h 195 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.6340 (mtm-85) REVERT: i 183 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7188 (mm-30) REVERT: i 192 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6855 (tt0) REVERT: j 1 MET cc_start: 0.7749 (mtm) cc_final: 0.7463 (mtp) REVERT: j 98 ASN cc_start: 0.8724 (p0) cc_final: 0.8502 (p0) REVERT: j 113 GLU cc_start: 0.7840 (tt0) cc_final: 0.7518 (tt0) REVERT: j 183 GLU cc_start: 0.7633 (OUTLIER) cc_final: 0.7327 (mm-30) REVERT: j 188 LYS cc_start: 0.8396 (mptt) cc_final: 0.8161 (mmtm) REVERT: j 192 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6757 (tt0) REVERT: j 195 ARG cc_start: 0.7693 (OUTLIER) cc_final: 0.6683 (mtm-85) REVERT: k 60 ASP cc_start: 0.7131 (OUTLIER) cc_final: 0.6864 (p0) REVERT: k 113 GLU cc_start: 0.7849 (tt0) cc_final: 0.7610 (tt0) REVERT: k 161 LYS cc_start: 0.8114 (OUTLIER) cc_final: 0.7902 (tttt) REVERT: k 183 GLU cc_start: 0.7379 (OUTLIER) cc_final: 0.7021 (mm-30) REVERT: k 254 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: l 183 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: m 183 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7183 (mm-30) REVERT: m 192 GLU cc_start: 0.7270 (OUTLIER) cc_final: 0.6856 (tt0) REVERT: n 58 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8901 (mm) REVERT: n 192 GLU cc_start: 0.7130 (OUTLIER) cc_final: 0.6690 (tt0) REVERT: n 195 ARG cc_start: 0.7626 (OUTLIER) cc_final: 0.5962 (mtm-85) REVERT: o 60 ASP cc_start: 0.7133 (OUTLIER) cc_final: 0.6865 (p0) REVERT: o 113 GLU cc_start: 0.7847 (tt0) cc_final: 0.7604 (tt0) REVERT: o 161 LYS cc_start: 0.8112 (OUTLIER) cc_final: 0.7901 (tttt) REVERT: o 183 GLU cc_start: 0.7379 (OUTLIER) cc_final: 0.7029 (mm-30) REVERT: o 254 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7622 (mt-10) REVERT: p 156 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.7854 (mp) REVERT: p 183 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7245 (mm-30) REVERT: p 195 ARG cc_start: 0.7506 (OUTLIER) cc_final: 0.6340 (mtm-85) REVERT: q 183 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7187 (mm-30) REVERT: q 192 GLU cc_start: 0.7265 (OUTLIER) cc_final: 0.6851 (tt0) REVERT: r 58 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8901 (mm) REVERT: r 192 GLU cc_start: 0.7150 (OUTLIER) cc_final: 0.6685 (tt0) REVERT: r 195 ARG cc_start: 0.7621 (OUTLIER) cc_final: 0.5953 (mtm-85) REVERT: s 1 MET cc_start: 0.7727 (mtm) cc_final: 0.7436 (mtp) REVERT: s 98 ASN cc_start: 0.8724 (p0) cc_final: 0.8501 (p0) REVERT: s 113 GLU cc_start: 0.7842 (tt0) cc_final: 0.7526 (tt0) REVERT: s 183 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7323 (mm-30) REVERT: s 188 LYS cc_start: 0.8393 (mptt) cc_final: 0.8153 (mmtm) REVERT: s 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6754 (tt0) REVERT: s 195 ARG cc_start: 0.7692 (OUTLIER) cc_final: 0.6686 (mtm-85) REVERT: t 156 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.7907 (mp) REVERT: t 183 GLU cc_start: 0.7685 (OUTLIER) cc_final: 0.7327 (mm-30) REVERT: t 195 ARG cc_start: 0.7509 (OUTLIER) cc_final: 0.6392 (mtm-85) REVERT: u 183 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.7187 (mm-30) REVERT: u 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6854 (tt0) REVERT: v 58 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8877 (mm) REVERT: v 192 GLU cc_start: 0.7167 (OUTLIER) cc_final: 0.6694 (tt0) REVERT: v 195 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.5957 (mtm-85) REVERT: w 1 MET cc_start: 0.7760 (mtm) cc_final: 0.7504 (mtp) REVERT: w 98 ASN cc_start: 0.8720 (p0) cc_final: 0.8498 (p0) REVERT: w 113 GLU cc_start: 0.7843 (tt0) cc_final: 0.7524 (tt0) REVERT: w 183 GLU cc_start: 0.7633 (OUTLIER) cc_final: 0.7326 (mm-30) REVERT: w 188 LYS cc_start: 0.8396 (mptt) cc_final: 0.8161 (mmtm) REVERT: w 192 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6760 (tt0) REVERT: w 195 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.6691 (mtm-85) REVERT: x 60 ASP cc_start: 0.7136 (OUTLIER) cc_final: 0.6870 (p0) REVERT: x 113 GLU cc_start: 0.7886 (tt0) cc_final: 0.7647 (tt0) REVERT: x 183 GLU cc_start: 0.7405 (OUTLIER) cc_final: 0.7058 (mm-30) REVERT: x 254 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7622 (mt-10) outliers start: 414 outliers final: 168 residues processed: 1104 average time/residue: 2.1088 time to fit residues: 3177.5725 Evaluate side-chains 1115 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 777 time to evaluate : 10.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 143 SER Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain C residue 206 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain E residue 161 LYS Chi-restraints excluded: chain E residue 183 GLU Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain F residue 2 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 149 LEU Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 254 GLU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 143 SER Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 206 GLU Chi-restraints excluded: chain I residue 256 LEU Chi-restraints excluded: chain J residue 46 GLU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 46 GLU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 161 LYS Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 254 GLU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain O residue 206 GLU Chi-restraints excluded: chain O residue 256 LEU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain P residue 206 GLU Chi-restraints excluded: chain P residue 256 LEU Chi-restraints excluded: chain Q residue 46 GLU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 2 GLU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 2 GLU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 161 LYS Chi-restraints excluded: chain U residue 183 GLU Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 254 GLU Chi-restraints excluded: chain V residue 2 GLU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 143 SER Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain X residue 206 GLU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 143 SER Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 1 residue 206 GLU Chi-restraints excluded: chain 1 residue 256 LEU Chi-restraints excluded: chain 2 residue 46 GLU Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 149 LEU Chi-restraints excluded: chain 3 residue 183 GLU Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 254 GLU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 4 residue 206 GLU Chi-restraints excluded: chain 4 residue 256 LEU Chi-restraints excluded: chain 5 residue 46 GLU Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 2 GLU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 6 residue 183 GLU Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 254 GLU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 143 SER Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 46 GLU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 2 GLU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 161 LYS Chi-restraints excluded: chain a residue 183 GLU Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 254 GLU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 143 SER Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 206 GLU Chi-restraints excluded: chain d residue 256 LEU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain e residue 206 GLU Chi-restraints excluded: chain e residue 256 LEU Chi-restraints excluded: chain f residue 46 GLU Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 2 GLU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain g residue 183 GLU Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 254 GLU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 143 SER Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 149 LEU Chi-restraints excluded: chain k residue 161 LYS Chi-restraints excluded: chain k residue 183 GLU Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 254 GLU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 143 SER Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain n residue 206 GLU Chi-restraints excluded: chain n residue 256 LEU Chi-restraints excluded: chain o residue 2 GLU Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 149 LEU Chi-restraints excluded: chain o residue 161 LYS Chi-restraints excluded: chain o residue 183 GLU Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 254 GLU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 143 SER Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain r residue 206 GLU Chi-restraints excluded: chain r residue 256 LEU Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 183 GLU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 143 SER Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain v residue 206 GLU Chi-restraints excluded: chain v residue 256 LEU Chi-restraints excluded: chain w residue 46 GLU Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 2 GLU Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 149 LEU Chi-restraints excluded: chain x residue 183 GLU Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 254 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 9.9990 chunk 1357 optimal weight: 3.9990 chunk 298 optimal weight: 1.9990 chunk 885 optimal weight: 6.9990 chunk 372 optimal weight: 7.9990 chunk 1509 optimal weight: 0.0270 chunk 1252 optimal weight: 0.5980 chunk 698 optimal weight: 6.9990 chunk 125 optimal weight: 2.9990 chunk 499 optimal weight: 9.9990 chunk 792 optimal weight: 8.9990 overall best weight: 1.9244 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8407 moved from start: 0.1751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.019 131340 Z= 0.175 Angle : 0.490 5.798 177420 Z= 0.250 Chirality : 0.042 0.138 19620 Planarity : 0.004 0.047 22620 Dihedral : 5.466 30.939 18060 Min Nonbonded Distance : 2.280 Molprobity Statistics. All-atom Clashscore : 2.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.85 % Allowed : 14.72 % Favored : 82.43 % 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: 0.76 (0.07), residues: 15540 helix: 3.22 (0.07), residues: 5040 sheet: -0.11 (0.08), residues: 4080 loop : -1.37 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP s 45 HIS 0.001 0.000 HIS u 50 PHE 0.008 0.001 PHE 1 114 TYR 0.008 0.001 TYR g 230 ARG 0.003 0.000 ARG P 195 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1149 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 397 poor density : 752 time to evaluate : 11.193 Fit side-chains REVERT: A 2 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7855 (mt-10) REVERT: A 183 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7253 (mm-30) REVERT: A 195 ARG cc_start: 0.7511 (OUTLIER) cc_final: 0.6384 (mtm-85) REVERT: B 183 GLU cc_start: 0.7580 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: B 192 GLU cc_start: 0.7272 (OUTLIER) cc_final: 0.6871 (tt0) REVERT: C 58 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8780 (mm) REVERT: C 192 GLU cc_start: 0.7167 (OUTLIER) cc_final: 0.6644 (tt0) REVERT: C 195 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.5953 (mtm-85) REVERT: D 1 MET cc_start: 0.7767 (mtm) cc_final: 0.7465 (mtp) REVERT: D 113 GLU cc_start: 0.7911 (tt0) cc_final: 0.7531 (tt0) REVERT: D 183 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7270 (mm-30) REVERT: D 192 GLU cc_start: 0.7327 (OUTLIER) cc_final: 0.6822 (tt0) REVERT: D 195 ARG cc_start: 0.7727 (OUTLIER) cc_final: 0.6728 (mtm-85) REVERT: E 60 ASP cc_start: 0.7202 (OUTLIER) cc_final: 0.6872 (p0) REVERT: E 113 GLU cc_start: 0.7855 (tt0) cc_final: 0.7598 (tt0) REVERT: E 183 GLU cc_start: 0.7430 (OUTLIER) cc_final: 0.7078 (mm-30) REVERT: E 254 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7615 (mt-10) REVERT: F 60 ASP cc_start: 0.7150 (OUTLIER) cc_final: 0.6849 (p0) REVERT: F 113 GLU cc_start: 0.7888 (tt0) cc_final: 0.7636 (tt0) REVERT: F 183 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.7075 (mm-30) REVERT: F 254 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7615 (mt-10) REVERT: G 2 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7856 (mt-10) REVERT: G 183 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.7259 (mm-30) REVERT: G 195 ARG cc_start: 0.7554 (OUTLIER) cc_final: 0.6388 (mtm-85) REVERT: H 183 GLU cc_start: 0.7573 (OUTLIER) cc_final: 0.7241 (mm-30) REVERT: H 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6869 (tt0) REVERT: I 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8778 (mm) REVERT: I 192 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6669 (tt0) REVERT: I 195 ARG cc_start: 0.7599 (OUTLIER) cc_final: 0.5933 (mtm-85) REVERT: J 1 MET cc_start: 0.7751 (mtm) cc_final: 0.7450 (mtp) REVERT: J 98 ASN cc_start: 0.8696 (p0) cc_final: 0.8477 (p0) REVERT: J 113 GLU cc_start: 0.7910 (tt0) cc_final: 0.7530 (tt0) REVERT: J 183 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.7269 (mm-30) REVERT: J 188 LYS cc_start: 0.8412 (mptt) cc_final: 0.8153 (mmtm) REVERT: J 192 GLU cc_start: 0.7331 (OUTLIER) cc_final: 0.6825 (tt0) REVERT: J 195 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.6728 (mtm-85) REVERT: K 1 MET cc_start: 0.7775 (mtm) cc_final: 0.7514 (mtp) REVERT: K 98 ASN cc_start: 0.8699 (p0) cc_final: 0.8477 (p0) REVERT: K 113 GLU cc_start: 0.7898 (tt0) cc_final: 0.7557 (tt0) REVERT: K 183 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.7264 (mm-30) REVERT: K 192 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6820 (tt0) REVERT: K 195 ARG cc_start: 0.7724 (OUTLIER) cc_final: 0.6726 (mtm-85) REVERT: L 60 ASP cc_start: 0.7197 (OUTLIER) cc_final: 0.6874 (p0) REVERT: L 113 GLU cc_start: 0.7879 (tt0) cc_final: 0.7638 (tt0) REVERT: L 183 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.7073 (mm-30) REVERT: L 254 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7613 (mt-10) REVERT: M 2 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7853 (mt-10) REVERT: M 183 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7254 (mm-30) REVERT: M 195 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6381 (mtm-85) REVERT: N 183 GLU cc_start: 0.7580 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: N 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6869 (tt0) REVERT: O 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8776 (mm) REVERT: O 192 GLU cc_start: 0.7150 (OUTLIER) cc_final: 0.6654 (tt0) REVERT: O 195 ARG cc_start: 0.7599 (OUTLIER) cc_final: 0.5934 (mtm-85) REVERT: P 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8777 (mm) REVERT: P 192 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6645 (tt0) REVERT: P 195 ARG cc_start: 0.7633 (OUTLIER) cc_final: 0.5971 (mtm-85) REVERT: Q 1 MET cc_start: 0.7776 (mtm) cc_final: 0.7517 (mtp) REVERT: Q 98 ASN cc_start: 0.8697 (p0) cc_final: 0.8479 (p0) REVERT: Q 113 GLU cc_start: 0.7914 (tt0) cc_final: 0.7535 (tt0) REVERT: Q 183 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7267 (mm-30) REVERT: Q 192 GLU cc_start: 0.7333 (OUTLIER) cc_final: 0.6822 (tt0) REVERT: Q 195 ARG cc_start: 0.7724 (OUTLIER) cc_final: 0.6726 (mtm-85) REVERT: R 60 ASP cc_start: 0.7161 (OUTLIER) cc_final: 0.6863 (p0) REVERT: R 113 GLU cc_start: 0.7889 (tt0) cc_final: 0.7646 (tt0) REVERT: R 183 GLU cc_start: 0.7451 (OUTLIER) cc_final: 0.7087 (mm-30) REVERT: R 254 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7612 (mt-10) REVERT: S 2 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7856 (mt-10) REVERT: S 183 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7248 (mm-30) REVERT: S 195 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6383 (mtm-85) REVERT: T 183 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: T 192 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6876 (tt0) REVERT: U 60 ASP cc_start: 0.7184 (OUTLIER) cc_final: 0.6894 (p0) REVERT: U 113 GLU cc_start: 0.7887 (tt0) cc_final: 0.7635 (tt0) REVERT: U 183 GLU cc_start: 0.7427 (OUTLIER) cc_final: 0.7075 (mm-30) REVERT: U 254 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7614 (mt-10) REVERT: V 2 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.7840 (mt-10) REVERT: V 183 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7253 (mm-30) REVERT: V 195 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.6381 (mtm-85) REVERT: W 183 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: W 192 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6875 (tt0) REVERT: X 58 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8781 (mm) REVERT: X 192 GLU cc_start: 0.7152 (OUTLIER) cc_final: 0.6651 (tt0) REVERT: X 195 ARG cc_start: 0.7589 (OUTLIER) cc_final: 0.5921 (mtm-85) REVERT: Y 1 MET cc_start: 0.7763 (mtm) cc_final: 0.7462 (mtp) REVERT: Y 113 GLU cc_start: 0.7897 (tt0) cc_final: 0.7556 (tt0) REVERT: Y 183 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7268 (mm-30) REVERT: Y 192 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6819 (tt0) REVERT: Y 195 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.6724 (mtm-85) REVERT: Z 2 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7841 (mt-10) REVERT: Z 183 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: Z 195 ARG cc_start: 0.7512 (OUTLIER) cc_final: 0.6383 (mtm-85) REVERT: 0 183 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7242 (mm-30) REVERT: 0 192 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.6871 (tt0) REVERT: 1 58 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8778 (mm) REVERT: 1 192 GLU cc_start: 0.7146 (OUTLIER) cc_final: 0.6636 (tt0) REVERT: 1 195 ARG cc_start: 0.7602 (OUTLIER) cc_final: 0.5939 (mtm-85) REVERT: 2 1 MET cc_start: 0.7738 (mtm) cc_final: 0.7434 (mtp) REVERT: 2 98 ASN cc_start: 0.8694 (p0) cc_final: 0.8478 (p0) REVERT: 2 113 GLU cc_start: 0.7916 (tt0) cc_final: 0.7535 (tt0) REVERT: 2 183 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7261 (mm-30) REVERT: 2 192 GLU cc_start: 0.7335 (OUTLIER) cc_final: 0.6825 (tt0) REVERT: 2 195 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.6724 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7154 (OUTLIER) cc_final: 0.6858 (p0) REVERT: 3 113 GLU cc_start: 0.7891 (tt0) cc_final: 0.7639 (tt0) REVERT: 3 183 GLU cc_start: 0.7426 (OUTLIER) cc_final: 0.7074 (mm-30) REVERT: 3 254 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7615 (mt-10) REVERT: 4 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8778 (mm) REVERT: 4 192 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6643 (tt0) REVERT: 4 195 ARG cc_start: 0.7590 (OUTLIER) cc_final: 0.5921 (mtm-85) REVERT: 5 1 MET cc_start: 0.7774 (mtm) cc_final: 0.7513 (mtp) REVERT: 5 98 ASN cc_start: 0.8716 (p0) cc_final: 0.8506 (p0) REVERT: 5 113 GLU cc_start: 0.7892 (tt0) cc_final: 0.7551 (tt0) REVERT: 5 183 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7267 (mm-30) REVERT: 5 192 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6824 (tt0) REVERT: 5 195 ARG cc_start: 0.7724 (OUTLIER) cc_final: 0.6728 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7155 (OUTLIER) cc_final: 0.6857 (p0) REVERT: 6 113 GLU cc_start: 0.7878 (tt0) cc_final: 0.7639 (tt0) REVERT: 6 183 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.7077 (mm-30) REVERT: 6 254 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7616 (mt-10) REVERT: 7 2 GLU cc_start: 0.8075 (OUTLIER) cc_final: 0.7858 (mt-10) REVERT: 7 183 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: 8 183 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: 8 192 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6875 (tt0) REVERT: 9 1 MET cc_start: 0.7757 (mtm) cc_final: 0.7460 (mtp) REVERT: 9 113 GLU cc_start: 0.7911 (tt0) cc_final: 0.7533 (tt0) REVERT: 9 183 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7265 (mm-30) REVERT: 9 188 LYS cc_start: 0.8415 (mptt) cc_final: 0.8148 (mmtm) REVERT: 9 192 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.6819 (tt0) REVERT: 9 195 ARG cc_start: 0.7721 (OUTLIER) cc_final: 0.6722 (mtm-85) REVERT: a 60 ASP cc_start: 0.7148 (OUTLIER) cc_final: 0.6849 (p0) REVERT: a 113 GLU cc_start: 0.7889 (tt0) cc_final: 0.7635 (tt0) REVERT: a 183 GLU cc_start: 0.7427 (OUTLIER) cc_final: 0.7076 (mm-30) REVERT: a 254 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7614 (mt-10) REVERT: b 2 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7850 (mt-10) REVERT: b 183 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7257 (mm-30) REVERT: c 183 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: c 192 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6874 (tt0) REVERT: d 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8776 (mm) REVERT: d 192 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6689 (tt0) REVERT: d 195 ARG cc_start: 0.7597 (OUTLIER) cc_final: 0.5928 (mtm-85) REVERT: e 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8777 (mm) REVERT: e 192 GLU cc_start: 0.7158 (OUTLIER) cc_final: 0.6644 (tt0) REVERT: e 195 ARG cc_start: 0.7633 (OUTLIER) cc_final: 0.5969 (mtm-85) REVERT: f 1 MET cc_start: 0.7776 (mtm) cc_final: 0.7516 (mtp) REVERT: f 113 GLU cc_start: 0.7912 (tt0) cc_final: 0.7532 (tt0) REVERT: f 183 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7265 (mm-30) REVERT: f 192 GLU cc_start: 0.7327 (OUTLIER) cc_final: 0.6816 (tt0) REVERT: f 195 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.6724 (mtm-85) REVERT: g 60 ASP cc_start: 0.7152 (OUTLIER) cc_final: 0.6852 (p0) REVERT: g 113 GLU cc_start: 0.7852 (tt0) cc_final: 0.7590 (tt0) REVERT: g 183 GLU cc_start: 0.7429 (OUTLIER) cc_final: 0.7078 (mm-30) REVERT: g 254 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7618 (mt-10) REVERT: h 2 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7852 (mt-10) REVERT: h 183 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7257 (mm-30) REVERT: h 195 ARG cc_start: 0.7549 (OUTLIER) cc_final: 0.6384 (mtm-85) REVERT: i 183 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: i 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6874 (tt0) REVERT: j 1 MET cc_start: 0.7761 (mtm) cc_final: 0.7461 (mtp) REVERT: j 98 ASN cc_start: 0.8698 (p0) cc_final: 0.8479 (p0) REVERT: j 113 GLU cc_start: 0.7893 (tt0) cc_final: 0.7550 (tt0) REVERT: j 183 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.7272 (mm-30) REVERT: j 192 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6821 (tt0) REVERT: j 195 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.6721 (mtm-85) REVERT: k 60 ASP cc_start: 0.7188 (OUTLIER) cc_final: 0.6863 (p0) REVERT: k 113 GLU cc_start: 0.7853 (tt0) cc_final: 0.7596 (tt0) REVERT: k 183 GLU cc_start: 0.7424 (OUTLIER) cc_final: 0.7070 (mm-30) REVERT: k 254 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7613 (mt-10) REVERT: l 2 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7851 (mt-10) REVERT: l 183 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.7258 (mm-30) REVERT: m 183 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: m 192 GLU cc_start: 0.7272 (OUTLIER) cc_final: 0.6869 (tt0) REVERT: n 58 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8781 (mm) REVERT: n 192 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6603 (tt0) REVERT: n 195 ARG cc_start: 0.7633 (OUTLIER) cc_final: 0.5977 (mtm-85) REVERT: o 60 ASP cc_start: 0.7132 (OUTLIER) cc_final: 0.6834 (p0) REVERT: o 113 GLU cc_start: 0.7887 (tt0) cc_final: 0.7632 (tt0) REVERT: o 183 GLU cc_start: 0.7426 (OUTLIER) cc_final: 0.7075 (mm-30) REVERT: o 254 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7613 (mt-10) REVERT: p 2 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7852 (mt-10) REVERT: p 183 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7251 (mm-30) REVERT: p 195 ARG cc_start: 0.7506 (OUTLIER) cc_final: 0.6380 (mtm-85) REVERT: q 183 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: q 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6868 (tt0) REVERT: r 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8776 (mm) REVERT: r 192 GLU cc_start: 0.7149 (OUTLIER) cc_final: 0.6639 (tt0) REVERT: r 195 ARG cc_start: 0.7598 (OUTLIER) cc_final: 0.5931 (mtm-85) REVERT: s 1 MET cc_start: 0.7764 (mtm) cc_final: 0.7464 (mtp) REVERT: s 98 ASN cc_start: 0.8696 (p0) cc_final: 0.8476 (p0) REVERT: s 113 GLU cc_start: 0.7868 (tt0) cc_final: 0.7527 (tt0) REVERT: s 183 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7263 (mm-30) REVERT: s 192 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6817 (tt0) REVERT: s 195 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.6723 (mtm-85) REVERT: t 2 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7851 (mt-10) REVERT: t 183 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.7371 (mm-30) REVERT: t 195 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.6380 (mtm-85) REVERT: u 183 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7248 (mm-30) REVERT: u 192 GLU cc_start: 0.7272 (OUTLIER) cc_final: 0.6872 (tt0) REVERT: v 58 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8780 (mm) REVERT: v 192 GLU cc_start: 0.7121 (OUTLIER) cc_final: 0.6622 (tt0) REVERT: v 195 ARG cc_start: 0.7633 (OUTLIER) cc_final: 0.5973 (mtm-85) REVERT: w 1 MET cc_start: 0.7776 (mtm) cc_final: 0.7515 (mtp) REVERT: w 113 GLU cc_start: 0.7915 (tt0) cc_final: 0.7533 (tt0) REVERT: w 183 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.7273 (mm-30) REVERT: w 192 GLU cc_start: 0.7333 (OUTLIER) cc_final: 0.6822 (tt0) REVERT: w 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.6728 (mtm-85) REVERT: x 60 ASP cc_start: 0.7155 (OUTLIER) cc_final: 0.6859 (p0) REVERT: x 113 GLU cc_start: 0.7874 (tt0) cc_final: 0.7637 (tt0) REVERT: x 183 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.7074 (mm-30) REVERT: x 254 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7611 (mt-10) outliers start: 397 outliers final: 190 residues processed: 1029 average time/residue: 2.1090 time to fit residues: 2959.2304 Evaluate side-chains 1092 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 737 time to evaluate : 11.395 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 GLU Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 143 SER Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain C residue 206 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain E residue 183 GLU Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain F residue 2 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 149 LEU Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 254 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain G residue 2 GLU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 143 SER Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 206 GLU Chi-restraints excluded: chain I residue 256 LEU Chi-restraints excluded: chain J residue 46 GLU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 46 GLU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 38 ASP Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 254 GLU Chi-restraints excluded: chain L residue 256 LEU Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain O residue 206 GLU Chi-restraints excluded: chain O residue 256 LEU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain P residue 206 GLU Chi-restraints excluded: chain P residue 256 LEU Chi-restraints excluded: chain Q residue 46 GLU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 2 GLU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain R residue 256 LEU Chi-restraints excluded: chain S residue 2 GLU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 2 GLU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 183 GLU Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 254 GLU Chi-restraints excluded: chain U residue 256 LEU Chi-restraints excluded: chain V residue 2 GLU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 143 SER Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain X residue 206 GLU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 143 SER Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 1 residue 206 GLU Chi-restraints excluded: chain 1 residue 256 LEU Chi-restraints excluded: chain 2 residue 46 GLU Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 149 LEU Chi-restraints excluded: chain 3 residue 183 GLU Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 254 GLU Chi-restraints excluded: chain 3 residue 256 LEU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 4 residue 206 GLU Chi-restraints excluded: chain 4 residue 256 LEU Chi-restraints excluded: chain 5 residue 46 GLU Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 2 GLU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 6 residue 183 GLU Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 254 GLU Chi-restraints excluded: chain 6 residue 256 LEU Chi-restraints excluded: chain 7 residue 2 GLU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 143 SER Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 46 GLU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 2 GLU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 183 GLU Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 254 GLU Chi-restraints excluded: chain a residue 256 LEU Chi-restraints excluded: chain b residue 2 GLU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 143 SER Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 206 GLU Chi-restraints excluded: chain d residue 256 LEU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain e residue 206 GLU Chi-restraints excluded: chain e residue 256 LEU Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 2 GLU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain g residue 183 GLU Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 254 GLU Chi-restraints excluded: chain g residue 256 LEU Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 143 SER Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 149 LEU Chi-restraints excluded: chain k residue 183 GLU Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 254 GLU Chi-restraints excluded: chain k residue 256 LEU Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 143 SER Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain n residue 206 GLU Chi-restraints excluded: chain n residue 256 LEU Chi-restraints excluded: chain o residue 2 GLU Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 149 LEU Chi-restraints excluded: chain o residue 183 GLU Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 254 GLU Chi-restraints excluded: chain o residue 256 LEU Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 143 SER Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain r residue 206 GLU Chi-restraints excluded: chain r residue 256 LEU Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 2 GLU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 183 GLU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 143 SER Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain v residue 206 GLU Chi-restraints excluded: chain v residue 256 LEU Chi-restraints excluded: chain w residue 46 GLU Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 2 GLU Chi-restraints excluded: chain x residue 38 ASP Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 149 LEU Chi-restraints excluded: chain x residue 183 GLU Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 254 GLU Chi-restraints excluded: chain x residue 256 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 1.9990 chunk 170 optimal weight: 9.9990 chunk 859 optimal weight: 1.9990 chunk 1102 optimal weight: 6.9990 chunk 854 optimal weight: 8.9990 chunk 1270 optimal weight: 8.9990 chunk 842 optimal weight: 6.9990 chunk 1503 optimal weight: 10.0000 chunk 940 optimal weight: 7.9990 chunk 916 optimal weight: 0.9980 chunk 694 optimal weight: 9.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 252 ASN w 252 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.1523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.024 131340 Z= 0.311 Angle : 0.587 7.608 177420 Z= 0.295 Chirality : 0.045 0.144 19620 Planarity : 0.004 0.049 22620 Dihedral : 5.478 33.110 18060 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 2.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 3.21 % Allowed : 14.78 % Favored : 82.01 % 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: 0.61 (0.07), residues: 15540 helix: 3.04 (0.07), residues: 5040 sheet: -0.20 (0.08), residues: 4080 loop : -1.41 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP s 45 HIS 0.002 0.001 HIS 0 50 PHE 0.013 0.002 PHE n 114 TYR 0.009 0.001 TYR T 230 ARG 0.003 0.000 ARG 1 195 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1379 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 932 time to evaluate : 11.149 Fit side-chains REVERT: A 183 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7390 (mm-30) REVERT: A 195 ARG cc_start: 0.7661 (OUTLIER) cc_final: 0.6530 (mtm-85) REVERT: B 183 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7344 (mm-30) REVERT: B 192 GLU cc_start: 0.7302 (OUTLIER) cc_final: 0.6896 (tt0) REVERT: C 58 LEU cc_start: 0.9274 (OUTLIER) cc_final: 0.8674 (mm) REVERT: C 192 GLU cc_start: 0.7281 (OUTLIER) cc_final: 0.6813 (tt0) REVERT: C 195 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.5934 (mtm-85) REVERT: D 113 GLU cc_start: 0.7868 (tt0) cc_final: 0.7516 (tt0) REVERT: D 183 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7337 (mm-30) REVERT: D 192 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.6970 (tt0) REVERT: D 195 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.6842 (mtm-85) REVERT: E 60 ASP cc_start: 0.7347 (OUTLIER) cc_final: 0.6937 (p0) REVERT: E 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7553 (tt0) REVERT: E 183 GLU cc_start: 0.7509 (OUTLIER) cc_final: 0.7167 (mm-30) REVERT: E 254 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7634 (mt-10) REVERT: F 60 ASP cc_start: 0.7329 (OUTLIER) cc_final: 0.6911 (p0) REVERT: F 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7551 (tt0) REVERT: F 183 GLU cc_start: 0.7508 (OUTLIER) cc_final: 0.7164 (mm-30) REVERT: F 254 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7625 (mt-10) REVERT: G 183 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7391 (mm-30) REVERT: G 195 ARG cc_start: 0.7656 (OUTLIER) cc_final: 0.6515 (mtm-85) REVERT: H 183 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7336 (mm-30) REVERT: H 192 GLU cc_start: 0.7300 (OUTLIER) cc_final: 0.6895 (tt0) REVERT: I 58 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.8672 (mm) REVERT: I 192 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.6843 (tt0) REVERT: I 195 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.5956 (mtm-85) REVERT: I 260 LYS cc_start: 0.8284 (ttpt) cc_final: 0.8036 (tttp) REVERT: J 1 MET cc_start: 0.7746 (mtm) cc_final: 0.7447 (mtp) REVERT: J 113 GLU cc_start: 0.7866 (tt0) cc_final: 0.7514 (tt0) REVERT: J 183 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7332 (mm-30) REVERT: J 188 LYS cc_start: 0.8499 (mptt) cc_final: 0.8223 (mmtt) REVERT: J 192 GLU cc_start: 0.7451 (OUTLIER) cc_final: 0.6972 (tt0) REVERT: J 195 ARG cc_start: 0.7746 (OUTLIER) cc_final: 0.6842 (mtm-85) REVERT: K 1 MET cc_start: 0.7817 (mtm) cc_final: 0.7552 (mtp) REVERT: K 113 GLU cc_start: 0.7870 (tt0) cc_final: 0.7515 (tt0) REVERT: K 183 GLU cc_start: 0.7723 (OUTLIER) cc_final: 0.7329 (mm-30) REVERT: K 192 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.6970 (tt0) REVERT: K 195 ARG cc_start: 0.7748 (OUTLIER) cc_final: 0.6842 (mtm-85) REVERT: L 60 ASP cc_start: 0.7353 (OUTLIER) cc_final: 0.6978 (p0) REVERT: L 113 GLU cc_start: 0.7831 (tt0) cc_final: 0.7551 (tt0) REVERT: L 183 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.7162 (mm-30) REVERT: L 254 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7634 (mt-10) REVERT: M 183 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.7394 (mm-30) REVERT: M 195 ARG cc_start: 0.7652 (OUTLIER) cc_final: 0.6510 (mtm-85) REVERT: N 183 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: N 192 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.6894 (tt0) REVERT: O 58 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.8674 (mm) REVERT: O 192 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.6834 (tt0) REVERT: O 195 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.5957 (mtm-85) REVERT: O 260 LYS cc_start: 0.8282 (ttpt) cc_final: 0.8031 (tttp) REVERT: P 58 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8684 (mm) REVERT: P 192 GLU cc_start: 0.7284 (OUTLIER) cc_final: 0.6817 (tt0) REVERT: P 195 ARG cc_start: 0.7710 (OUTLIER) cc_final: 0.5934 (mtm-85) REVERT: P 260 LYS cc_start: 0.8284 (ttpt) cc_final: 0.8036 (tttp) REVERT: Q 1 MET cc_start: 0.7817 (mtm) cc_final: 0.7553 (mtp) REVERT: Q 113 GLU cc_start: 0.7865 (tt0) cc_final: 0.7513 (tt0) REVERT: Q 183 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7331 (mm-30) REVERT: Q 192 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.6969 (tt0) REVERT: Q 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6843 (mtm-85) REVERT: R 60 ASP cc_start: 0.7338 (OUTLIER) cc_final: 0.6925 (p0) REVERT: R 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7549 (tt0) REVERT: R 183 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7133 (mm-30) REVERT: R 254 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7621 (mt-10) REVERT: S 183 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7388 (mm-30) REVERT: S 195 ARG cc_start: 0.7653 (OUTLIER) cc_final: 0.6511 (mtm-85) REVERT: T 183 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7343 (mm-30) REVERT: T 192 GLU cc_start: 0.7326 (OUTLIER) cc_final: 0.6923 (tt0) REVERT: U 60 ASP cc_start: 0.7328 (OUTLIER) cc_final: 0.6919 (p0) REVERT: U 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7551 (tt0) REVERT: U 183 GLU cc_start: 0.7509 (OUTLIER) cc_final: 0.7166 (mm-30) REVERT: U 254 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7638 (mt-10) REVERT: V 183 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7388 (mm-30) REVERT: V 195 ARG cc_start: 0.7653 (OUTLIER) cc_final: 0.6519 (mtm-85) REVERT: W 183 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7339 (mm-30) REVERT: W 188 LYS cc_start: 0.8418 (mptt) cc_final: 0.7923 (mmmt) REVERT: W 192 GLU cc_start: 0.7321 (OUTLIER) cc_final: 0.6918 (tt0) REVERT: X 58 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.8688 (mm) REVERT: X 192 GLU cc_start: 0.7305 (OUTLIER) cc_final: 0.6873 (tt0) REVERT: X 195 ARG cc_start: 0.7719 (OUTLIER) cc_final: 0.5951 (mtm-85) REVERT: X 260 LYS cc_start: 0.8281 (ttpt) cc_final: 0.8033 (tttp) REVERT: Y 1 MET cc_start: 0.7764 (mtm) cc_final: 0.7461 (mtp) REVERT: Y 113 GLU cc_start: 0.7869 (tt0) cc_final: 0.7516 (tt0) REVERT: Y 183 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7331 (mm-30) REVERT: Y 188 LYS cc_start: 0.8496 (mptt) cc_final: 0.8214 (mmtt) REVERT: Y 192 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.6969 (tt0) REVERT: Y 195 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.6842 (mtm-85) REVERT: Z 183 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7386 (mm-30) REVERT: Z 195 ARG cc_start: 0.7653 (OUTLIER) cc_final: 0.6512 (mtm-85) REVERT: 0 183 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7335 (mm-30) REVERT: 0 192 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.6893 (tt0) REVERT: 1 58 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.8676 (mm) REVERT: 1 192 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6782 (tt0) REVERT: 1 195 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.5956 (mtm-85) REVERT: 1 260 LYS cc_start: 0.8282 (ttpt) cc_final: 0.8034 (tttp) REVERT: 2 113 GLU cc_start: 0.7870 (tt0) cc_final: 0.7516 (tt0) REVERT: 2 183 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7325 (mm-30) REVERT: 2 192 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.6973 (tt0) REVERT: 2 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6839 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.6920 (p0) REVERT: 3 113 GLU cc_start: 0.7829 (tt0) cc_final: 0.7550 (tt0) REVERT: 3 183 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.7162 (mm-30) REVERT: 3 254 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7635 (mt-10) REVERT: 4 58 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.8672 (mm) REVERT: 4 192 GLU cc_start: 0.7285 (OUTLIER) cc_final: 0.6815 (tt0) REVERT: 4 195 ARG cc_start: 0.7709 (OUTLIER) cc_final: 0.5930 (mtm-85) REVERT: 4 260 LYS cc_start: 0.8285 (ttpt) cc_final: 0.8038 (tttp) REVERT: 5 1 MET cc_start: 0.7816 (mtm) cc_final: 0.7548 (mtp) REVERT: 5 113 GLU cc_start: 0.7868 (tt0) cc_final: 0.7515 (tt0) REVERT: 5 183 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7332 (mm-30) REVERT: 5 192 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.6972 (tt0) REVERT: 5 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6844 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.6918 (p0) REVERT: 6 113 GLU cc_start: 0.7829 (tt0) cc_final: 0.7553 (tt0) REVERT: 6 183 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.7165 (mm-30) REVERT: 6 254 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7637 (mt-10) REVERT: 7 183 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7390 (mm-30) REVERT: 8 183 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: 8 192 GLU cc_start: 0.7305 (OUTLIER) cc_final: 0.6897 (tt0) REVERT: 9 113 GLU cc_start: 0.7866 (tt0) cc_final: 0.7513 (tt0) REVERT: 9 183 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7360 (mm-30) REVERT: 9 188 LYS cc_start: 0.8496 (mptt) cc_final: 0.8214 (mmtt) REVERT: 9 192 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.6969 (tt0) REVERT: 9 195 ARG cc_start: 0.7745 (OUTLIER) cc_final: 0.6838 (mtm-85) REVERT: a 60 ASP cc_start: 0.7332 (OUTLIER) cc_final: 0.6916 (p0) REVERT: a 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7552 (tt0) REVERT: a 183 GLU cc_start: 0.7502 (OUTLIER) cc_final: 0.7159 (mm-30) REVERT: a 254 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7637 (mt-10) REVERT: b 183 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7389 (mm-30) REVERT: c 183 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7344 (mm-30) REVERT: c 192 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.6921 (tt0) REVERT: d 58 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.8674 (mm) REVERT: d 192 GLU cc_start: 0.7305 (OUTLIER) cc_final: 0.6878 (tt0) REVERT: d 195 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.5950 (mtm-85) REVERT: d 260 LYS cc_start: 0.8283 (ttpt) cc_final: 0.8034 (tttp) REVERT: e 58 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8686 (mm) REVERT: e 192 GLU cc_start: 0.7285 (OUTLIER) cc_final: 0.6862 (tt0) REVERT: e 195 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.5932 (mtm-85) REVERT: e 260 LYS cc_start: 0.8283 (ttpt) cc_final: 0.8037 (tttp) REVERT: f 1 MET cc_start: 0.7817 (mtm) cc_final: 0.7550 (mtp) REVERT: f 113 GLU cc_start: 0.7866 (tt0) cc_final: 0.7516 (tt0) REVERT: f 183 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7330 (mm-30) REVERT: f 188 LYS cc_start: 0.8494 (mptt) cc_final: 0.8221 (mmtt) REVERT: f 192 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.6967 (tt0) REVERT: f 195 ARG cc_start: 0.7745 (OUTLIER) cc_final: 0.6839 (mtm-85) REVERT: g 60 ASP cc_start: 0.7330 (OUTLIER) cc_final: 0.6917 (p0) REVERT: g 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7547 (tt0) REVERT: g 183 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7162 (mm-30) REVERT: g 254 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7640 (mt-10) REVERT: h 183 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7391 (mm-30) REVERT: h 195 ARG cc_start: 0.7654 (OUTLIER) cc_final: 0.6512 (mtm-85) REVERT: i 183 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7345 (mm-30) REVERT: i 192 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6921 (tt0) REVERT: j 1 MET cc_start: 0.7760 (mtm) cc_final: 0.7458 (mtp) REVERT: j 113 GLU cc_start: 0.7866 (tt0) cc_final: 0.7513 (tt0) REVERT: j 183 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7361 (mm-30) REVERT: j 188 LYS cc_start: 0.8495 (mptt) cc_final: 0.8212 (mmtt) REVERT: j 192 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.6969 (tt0) REVERT: j 195 ARG cc_start: 0.7746 (OUTLIER) cc_final: 0.6837 (mtm-85) REVERT: k 60 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.6931 (p0) REVERT: k 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7553 (tt0) REVERT: k 183 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.7162 (mm-30) REVERT: k 254 GLU cc_start: 0.7855 (OUTLIER) cc_final: 0.7636 (mt-10) REVERT: l 183 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7385 (mm-30) REVERT: m 183 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7337 (mm-30) REVERT: m 192 GLU cc_start: 0.7321 (OUTLIER) cc_final: 0.6918 (tt0) REVERT: n 58 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.8674 (mm) REVERT: n 117 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7816 (tm-30) REVERT: n 192 GLU cc_start: 0.7177 (OUTLIER) cc_final: 0.6726 (tt0) REVERT: n 195 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.5966 (mtm-85) REVERT: o 60 ASP cc_start: 0.7329 (OUTLIER) cc_final: 0.6914 (p0) REVERT: o 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7547 (tt0) REVERT: o 183 GLU cc_start: 0.7502 (OUTLIER) cc_final: 0.7159 (mm-30) REVERT: o 254 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7635 (mt-10) REVERT: p 183 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7386 (mm-30) REVERT: p 195 ARG cc_start: 0.7652 (OUTLIER) cc_final: 0.6513 (mtm-85) REVERT: q 183 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7343 (mm-30) REVERT: q 192 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.6893 (tt0) REVERT: r 58 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.8659 (mm) REVERT: r 192 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.6804 (tt0) REVERT: r 195 ARG cc_start: 0.7706 (OUTLIER) cc_final: 0.5950 (mtm-85) REVERT: r 260 LYS cc_start: 0.8280 (ttpt) cc_final: 0.8033 (tttp) REVERT: s 1 MET cc_start: 0.7762 (mtm) cc_final: 0.7460 (mtp) REVERT: s 113 GLU cc_start: 0.7865 (tt0) cc_final: 0.7514 (tt0) REVERT: s 183 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7330 (mm-30) REVERT: s 192 GLU cc_start: 0.7451 (OUTLIER) cc_final: 0.6967 (tt0) REVERT: s 195 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.6840 (mtm-85) REVERT: t 183 GLU cc_start: 0.7688 (OUTLIER) cc_final: 0.7308 (mm-30) REVERT: t 195 ARG cc_start: 0.7654 (OUTLIER) cc_final: 0.6517 (mtm-85) REVERT: u 183 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: u 192 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.6892 (tt0) REVERT: v 58 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.8674 (mm) REVERT: v 192 GLU cc_start: 0.7181 (OUTLIER) cc_final: 0.6692 (tt0) REVERT: v 195 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.5962 (mtm-85) REVERT: v 260 LYS cc_start: 0.8281 (ttpt) cc_final: 0.8034 (tttp) REVERT: w 1 MET cc_start: 0.7815 (mtm) cc_final: 0.7549 (mtp) REVERT: w 113 GLU cc_start: 0.7868 (tt0) cc_final: 0.7516 (tt0) REVERT: w 183 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7333 (mm-30) REVERT: w 192 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.6969 (tt0) REVERT: w 195 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.6844 (mtm-85) REVERT: x 60 ASP cc_start: 0.7336 (OUTLIER) cc_final: 0.6922 (p0) REVERT: x 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7552 (tt0) REVERT: x 183 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7188 (mm-30) REVERT: x 254 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7634 (mt-10) outliers start: 447 outliers final: 165 residues processed: 1224 average time/residue: 2.1935 time to fit residues: 3630.5878 Evaluate side-chains 1220 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 901 time to evaluate : 11.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 143 SER Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 143 SER Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain C residue 206 GLU Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain E residue 183 GLU Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 149 LEU Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 254 GLU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 143 SER Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 143 SER Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 206 GLU Chi-restraints excluded: chain J residue 46 GLU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 46 GLU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 254 GLU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 143 SER Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain O residue 206 GLU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 143 SER Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain P residue 206 GLU Chi-restraints excluded: chain Q residue 46 GLU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 183 GLU Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 254 GLU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 143 SER Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 143 SER Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain X residue 206 GLU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 143 SER Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 143 SER Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 1 residue 206 GLU Chi-restraints excluded: chain 2 residue 46 GLU Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 149 LEU Chi-restraints excluded: chain 3 residue 183 GLU Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 254 GLU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 143 SER Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 4 residue 206 GLU Chi-restraints excluded: chain 5 residue 46 GLU Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 6 residue 183 GLU Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 254 GLU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 143 SER Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 46 GLU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 183 GLU Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 254 GLU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 143 SER Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 143 SER Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 206 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain e residue 206 GLU Chi-restraints excluded: chain f residue 46 GLU Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain g residue 183 GLU Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 254 GLU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 143 SER Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 149 LEU Chi-restraints excluded: chain k residue 183 GLU Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 254 GLU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 143 SER Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 117 GLU Chi-restraints excluded: chain n residue 143 SER Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain n residue 206 GLU Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 149 LEU Chi-restraints excluded: chain o residue 183 GLU Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 254 GLU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 143 SER Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 143 SER Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain r residue 206 GLU Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 183 GLU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 143 SER Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 143 SER Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain v residue 206 GLU Chi-restraints excluded: chain w residue 46 GLU Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 149 LEU Chi-restraints excluded: chain x residue 183 GLU Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 254 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 0.9980 chunk 600 optimal weight: 3.9990 chunk 898 optimal weight: 8.9990 chunk 452 optimal weight: 4.9990 chunk 295 optimal weight: 1.9990 chunk 291 optimal weight: 0.0070 chunk 955 optimal weight: 6.9990 chunk 1024 optimal weight: 3.9990 chunk 743 optimal weight: 5.9990 chunk 140 optimal weight: 6.9990 chunk 1181 optimal weight: 6.9990 overall best weight: 2.2004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8421 moved from start: 0.1713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.019 131340 Z= 0.195 Angle : 0.508 5.840 177420 Z= 0.259 Chirality : 0.042 0.137 19620 Planarity : 0.004 0.049 22620 Dihedral : 5.137 32.198 18060 Min Nonbonded Distance : 2.260 Molprobity Statistics. All-atom Clashscore : 2.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 2.72 % Allowed : 15.95 % Favored : 81.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.07), residues: 15540 helix: 3.15 (0.07), residues: 5040 sheet: -0.17 (0.08), residues: 4080 loop : -1.39 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP l 45 HIS 0.001 0.000 HIS 8 50 PHE 0.008 0.001 PHE e 114 TYR 0.008 0.001 TYR R 230 ARG 0.003 0.000 ARG r 195 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1159 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 780 time to evaluate : 11.130 Fit side-chains REVERT: A 2 GLU cc_start: 0.8093 (OUTLIER) cc_final: 0.7880 (mt-10) REVERT: A 183 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7281 (mm-30) REVERT: A 195 ARG cc_start: 0.7566 (OUTLIER) cc_final: 0.6496 (mtm-85) REVERT: B 183 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7284 (mm-30) REVERT: B 192 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6882 (tt0) REVERT: C 58 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8690 (mm) REVERT: C 192 GLU cc_start: 0.7219 (OUTLIER) cc_final: 0.6757 (tt0) REVERT: C 195 ARG cc_start: 0.7615 (OUTLIER) cc_final: 0.5952 (mtm-85) REVERT: C 260 LYS cc_start: 0.8250 (ttpt) cc_final: 0.8010 (tttp) REVERT: D 1 MET cc_start: 0.7785 (mtm) cc_final: 0.7483 (mtp) REVERT: D 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7479 (tt0) REVERT: D 183 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.7242 (mm-30) REVERT: D 192 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6919 (tt0) REVERT: D 195 ARG cc_start: 0.7741 (OUTLIER) cc_final: 0.6798 (mtm-85) REVERT: E 60 ASP cc_start: 0.7239 (OUTLIER) cc_final: 0.6869 (p0) REVERT: E 113 GLU cc_start: 0.7840 (tt0) cc_final: 0.7611 (tt0) REVERT: E 183 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.7106 (mm-30) REVERT: E 254 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7635 (mt-10) REVERT: F 60 ASP cc_start: 0.7221 (OUTLIER) cc_final: 0.6851 (p0) REVERT: F 113 GLU cc_start: 0.7837 (tt0) cc_final: 0.7609 (tt0) REVERT: F 183 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.7103 (mm-30) REVERT: F 254 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7627 (mt-10) REVERT: G 2 GLU cc_start: 0.8093 (OUTLIER) cc_final: 0.7880 (mt-10) REVERT: G 183 GLU cc_start: 0.7634 (OUTLIER) cc_final: 0.7230 (mm-30) REVERT: G 195 ARG cc_start: 0.7569 (OUTLIER) cc_final: 0.6495 (mtm-85) REVERT: H 183 GLU cc_start: 0.7622 (OUTLIER) cc_final: 0.7275 (mm-30) REVERT: H 192 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6881 (tt0) REVERT: I 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8687 (mm) REVERT: I 192 GLU cc_start: 0.7172 (OUTLIER) cc_final: 0.6712 (tt0) REVERT: I 195 ARG cc_start: 0.7646 (OUTLIER) cc_final: 0.6017 (mtm-85) REVERT: I 260 LYS cc_start: 0.8250 (ttpt) cc_final: 0.8010 (tttp) REVERT: J 1 MET cc_start: 0.7790 (mtm) cc_final: 0.7498 (mtp) REVERT: J 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7479 (tt0) REVERT: J 183 GLU cc_start: 0.7614 (OUTLIER) cc_final: 0.7232 (mm-30) REVERT: J 188 LYS cc_start: 0.8468 (mptt) cc_final: 0.8153 (mmtm) REVERT: J 192 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6921 (tt0) REVERT: J 195 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.6797 (mtm-85) REVERT: K 1 MET cc_start: 0.7794 (mtm) cc_final: 0.7536 (mtp) REVERT: K 113 GLU cc_start: 0.7836 (tt0) cc_final: 0.7482 (tt0) REVERT: K 183 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.7236 (mm-30) REVERT: K 192 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6917 (tt0) REVERT: K 195 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.6797 (mtm-85) REVERT: L 60 ASP cc_start: 0.7232 (OUTLIER) cc_final: 0.6861 (p0) REVERT: L 113 GLU cc_start: 0.7842 (tt0) cc_final: 0.7609 (tt0) REVERT: L 183 GLU cc_start: 0.7459 (OUTLIER) cc_final: 0.7099 (mm-30) REVERT: L 254 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7625 (mt-10) REVERT: M 2 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7879 (mt-10) REVERT: M 183 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7280 (mm-30) REVERT: M 195 ARG cc_start: 0.7568 (OUTLIER) cc_final: 0.6493 (mtm-85) REVERT: N 183 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7284 (mm-30) REVERT: N 192 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6882 (tt0) REVERT: O 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8689 (mm) REVERT: O 192 GLU cc_start: 0.7172 (OUTLIER) cc_final: 0.6694 (tt0) REVERT: O 195 ARG cc_start: 0.7648 (OUTLIER) cc_final: 0.6021 (mtm-85) REVERT: O 260 LYS cc_start: 0.8245 (ttpt) cc_final: 0.8009 (tttp) REVERT: P 58 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8688 (mm) REVERT: P 192 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6761 (tt0) REVERT: P 195 ARG cc_start: 0.7565 (OUTLIER) cc_final: 0.5877 (mtm-85) REVERT: P 260 LYS cc_start: 0.8249 (ttpt) cc_final: 0.8010 (tttp) REVERT: Q 1 MET cc_start: 0.7793 (mtm) cc_final: 0.7537 (mtp) REVERT: Q 113 GLU cc_start: 0.7882 (tt0) cc_final: 0.7509 (tt0) REVERT: Q 183 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7230 (mm-30) REVERT: Q 192 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6917 (tt0) REVERT: Q 195 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.6798 (mtm-85) REVERT: R 60 ASP cc_start: 0.7226 (OUTLIER) cc_final: 0.6856 (p0) REVERT: R 113 GLU cc_start: 0.7840 (tt0) cc_final: 0.7609 (tt0) REVERT: R 183 GLU cc_start: 0.7498 (OUTLIER) cc_final: 0.7127 (mm-30) REVERT: R 254 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7631 (mt-10) REVERT: S 2 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7878 (mt-10) REVERT: S 183 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.7275 (mm-30) REVERT: S 195 ARG cc_start: 0.7569 (OUTLIER) cc_final: 0.6495 (mtm-85) REVERT: T 183 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7287 (mm-30) REVERT: T 192 GLU cc_start: 0.7288 (OUTLIER) cc_final: 0.6889 (tt0) REVERT: U 60 ASP cc_start: 0.7217 (OUTLIER) cc_final: 0.6846 (p0) REVERT: U 113 GLU cc_start: 0.7837 (tt0) cc_final: 0.7609 (tt0) REVERT: U 183 GLU cc_start: 0.7465 (OUTLIER) cc_final: 0.7106 (mm-30) REVERT: U 254 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7629 (mt-10) REVERT: V 183 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7281 (mm-30) REVERT: V 195 ARG cc_start: 0.7566 (OUTLIER) cc_final: 0.6494 (mtm-85) REVERT: W 183 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7279 (mm-30) REVERT: W 192 GLU cc_start: 0.7282 (OUTLIER) cc_final: 0.6886 (tt0) REVERT: X 58 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8691 (mm) REVERT: X 192 GLU cc_start: 0.7174 (OUTLIER) cc_final: 0.6684 (tt0) REVERT: X 195 ARG cc_start: 0.7574 (OUTLIER) cc_final: 0.5898 (mtm-85) REVERT: X 260 LYS cc_start: 0.8249 (ttpt) cc_final: 0.8008 (tttp) REVERT: Y 1 MET cc_start: 0.7808 (mtm) cc_final: 0.7519 (mtp) REVERT: Y 113 GLU cc_start: 0.7836 (tt0) cc_final: 0.7481 (tt0) REVERT: Y 183 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.7241 (mm-30) REVERT: Y 192 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6913 (tt0) REVERT: Y 195 ARG cc_start: 0.7740 (OUTLIER) cc_final: 0.6795 (mtm-85) REVERT: Z 183 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7273 (mm-30) REVERT: Z 195 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.6495 (mtm-85) REVERT: 0 183 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.7280 (mm-30) REVERT: 0 192 GLU cc_start: 0.7284 (OUTLIER) cc_final: 0.6885 (tt0) REVERT: 1 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8690 (mm) REVERT: 1 192 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6673 (tt0) REVERT: 1 195 ARG cc_start: 0.7649 (OUTLIER) cc_final: 0.6023 (mtm-85) REVERT: 1 260 LYS cc_start: 0.8248 (ttpt) cc_final: 0.8008 (tttp) REVERT: 2 1 MET cc_start: 0.7786 (mtm) cc_final: 0.7499 (mtp) REVERT: 2 113 GLU cc_start: 0.7837 (tt0) cc_final: 0.7484 (tt0) REVERT: 2 183 GLU cc_start: 0.7614 (OUTLIER) cc_final: 0.7235 (mm-30) REVERT: 2 192 GLU cc_start: 0.7397 (OUTLIER) cc_final: 0.6922 (tt0) REVERT: 2 195 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.6819 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7217 (OUTLIER) cc_final: 0.6847 (p0) REVERT: 3 113 GLU cc_start: 0.7842 (tt0) cc_final: 0.7611 (tt0) REVERT: 3 183 GLU cc_start: 0.7460 (OUTLIER) cc_final: 0.7099 (mm-30) REVERT: 3 254 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7634 (mt-10) REVERT: 4 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8689 (mm) REVERT: 4 192 GLU cc_start: 0.7222 (OUTLIER) cc_final: 0.6758 (tt0) REVERT: 4 195 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.5874 (mtm-85) REVERT: 4 260 LYS cc_start: 0.8252 (ttpt) cc_final: 0.8012 (tttp) REVERT: 5 1 MET cc_start: 0.7787 (mtm) cc_final: 0.7529 (mtp) REVERT: 5 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7478 (tt0) REVERT: 5 183 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7230 (mm-30) REVERT: 5 192 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6920 (tt0) REVERT: 5 195 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.6800 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7215 (OUTLIER) cc_final: 0.6843 (p0) REVERT: 6 113 GLU cc_start: 0.7839 (tt0) cc_final: 0.7608 (tt0) REVERT: 6 183 GLU cc_start: 0.7462 (OUTLIER) cc_final: 0.7105 (mm-30) REVERT: 6 254 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7638 (mt-10) REVERT: 7 2 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7883 (mt-10) REVERT: 7 183 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7278 (mm-30) REVERT: 8 183 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7279 (mm-30) REVERT: 8 192 GLU cc_start: 0.7285 (OUTLIER) cc_final: 0.6886 (tt0) REVERT: 9 1 MET cc_start: 0.7786 (mtm) cc_final: 0.7485 (mtp) REVERT: 9 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7482 (tt0) REVERT: 9 183 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7232 (mm-30) REVERT: 9 188 LYS cc_start: 0.8467 (mptt) cc_final: 0.8157 (mmtm) REVERT: 9 192 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6915 (tt0) REVERT: 9 195 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.6796 (mtm-85) REVERT: a 60 ASP cc_start: 0.7225 (OUTLIER) cc_final: 0.6855 (p0) REVERT: a 113 GLU cc_start: 0.7841 (tt0) cc_final: 0.7609 (tt0) REVERT: a 183 GLU cc_start: 0.7460 (OUTLIER) cc_final: 0.7102 (mm-30) REVERT: a 254 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7626 (mt-10) REVERT: b 2 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7878 (mt-10) REVERT: b 183 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7232 (mm-30) REVERT: c 183 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7283 (mm-30) REVERT: c 192 GLU cc_start: 0.7284 (OUTLIER) cc_final: 0.6886 (tt0) REVERT: d 58 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8688 (mm) REVERT: d 192 GLU cc_start: 0.7174 (OUTLIER) cc_final: 0.6720 (tt0) REVERT: d 195 ARG cc_start: 0.7628 (OUTLIER) cc_final: 0.5987 (mtm-85) REVERT: d 260 LYS cc_start: 0.8250 (ttpt) cc_final: 0.8010 (tttp) REVERT: e 58 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8689 (mm) REVERT: e 192 GLU cc_start: 0.7222 (OUTLIER) cc_final: 0.6757 (tt0) REVERT: e 195 ARG cc_start: 0.7565 (OUTLIER) cc_final: 0.5872 (mtm-85) REVERT: e 260 LYS cc_start: 0.8250 (ttpt) cc_final: 0.8012 (tttp) REVERT: f 1 MET cc_start: 0.7790 (mtm) cc_final: 0.7534 (mtp) REVERT: f 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7481 (tt0) REVERT: f 183 GLU cc_start: 0.7611 (OUTLIER) cc_final: 0.7231 (mm-30) REVERT: f 192 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.6911 (tt0) REVERT: f 195 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.6796 (mtm-85) REVERT: g 60 ASP cc_start: 0.7218 (OUTLIER) cc_final: 0.6847 (p0) REVERT: g 113 GLU cc_start: 0.7838 (tt0) cc_final: 0.7603 (tt0) REVERT: g 183 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.7105 (mm-30) REVERT: g 254 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7638 (mt-10) REVERT: h 2 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7879 (mt-10) REVERT: h 183 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7279 (mm-30) REVERT: h 195 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6488 (mtm-85) REVERT: i 183 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7286 (mm-30) REVERT: i 192 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6885 (tt0) REVERT: j 1 MET cc_start: 0.7785 (mtm) cc_final: 0.7496 (mtp) REVERT: j 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7476 (tt0) REVERT: j 183 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.7230 (mm-30) REVERT: j 192 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6916 (tt0) REVERT: j 195 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.6781 (mtm-85) REVERT: k 60 ASP cc_start: 0.7233 (OUTLIER) cc_final: 0.6864 (p0) REVERT: k 113 GLU cc_start: 0.7840 (tt0) cc_final: 0.7610 (tt0) REVERT: k 183 GLU cc_start: 0.7459 (OUTLIER) cc_final: 0.7099 (mm-30) REVERT: k 254 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7633 (mt-10) REVERT: l 2 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7882 (mt-10) REVERT: l 183 GLU cc_start: 0.7688 (OUTLIER) cc_final: 0.7344 (mm-30) REVERT: m 183 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7279 (mm-30) REVERT: m 192 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6881 (tt0) REVERT: n 58 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8690 (mm) REVERT: n 192 GLU cc_start: 0.7096 (OUTLIER) cc_final: 0.6584 (tt0) REVERT: n 195 ARG cc_start: 0.7660 (OUTLIER) cc_final: 0.6032 (mtm-85) REVERT: n 260 LYS cc_start: 0.8247 (ttpt) cc_final: 0.8010 (tttp) REVERT: o 60 ASP cc_start: 0.7212 (OUTLIER) cc_final: 0.6841 (p0) REVERT: o 113 GLU cc_start: 0.7836 (tt0) cc_final: 0.7604 (tt0) REVERT: o 183 GLU cc_start: 0.7459 (OUTLIER) cc_final: 0.7102 (mm-30) REVERT: o 254 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: p 2 GLU cc_start: 0.8093 (OUTLIER) cc_final: 0.7880 (mt-10) REVERT: p 183 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7272 (mm-30) REVERT: p 195 ARG cc_start: 0.7563 (OUTLIER) cc_final: 0.6490 (mtm-85) REVERT: q 183 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.7282 (mm-30) REVERT: q 192 GLU cc_start: 0.7279 (OUTLIER) cc_final: 0.6881 (tt0) REVERT: r 58 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8689 (mm) REVERT: r 192 GLU cc_start: 0.7170 (OUTLIER) cc_final: 0.6678 (tt0) REVERT: r 195 ARG cc_start: 0.7646 (OUTLIER) cc_final: 0.6015 (mtm-85) REVERT: r 260 LYS cc_start: 0.8247 (ttpt) cc_final: 0.8009 (tttp) REVERT: s 1 MET cc_start: 0.7791 (mtm) cc_final: 0.7503 (mtp) REVERT: s 113 GLU cc_start: 0.7882 (tt0) cc_final: 0.7508 (tt0) REVERT: s 183 GLU cc_start: 0.7614 (OUTLIER) cc_final: 0.7238 (mm-30) REVERT: s 192 GLU cc_start: 0.7391 (OUTLIER) cc_final: 0.6912 (tt0) REVERT: s 195 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.6798 (mtm-85) REVERT: t 2 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7881 (mt-10) REVERT: t 183 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: t 195 ARG cc_start: 0.7567 (OUTLIER) cc_final: 0.6493 (mtm-85) REVERT: u 183 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.7281 (mm-30) REVERT: u 192 GLU cc_start: 0.7279 (OUTLIER) cc_final: 0.6882 (tt0) REVERT: v 58 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8690 (mm) REVERT: v 192 GLU cc_start: 0.7096 (OUTLIER) cc_final: 0.6591 (tt0) REVERT: v 195 ARG cc_start: 0.7661 (OUTLIER) cc_final: 0.6017 (mtm-85) REVERT: v 260 LYS cc_start: 0.8249 (ttpt) cc_final: 0.8009 (tttp) REVERT: w 1 MET cc_start: 0.7791 (mtm) cc_final: 0.7536 (mtp) REVERT: w 113 GLU cc_start: 0.7835 (tt0) cc_final: 0.7481 (tt0) REVERT: w 183 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7233 (mm-30) REVERT: w 192 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6917 (tt0) REVERT: w 195 ARG cc_start: 0.7741 (OUTLIER) cc_final: 0.6822 (mtm-85) REVERT: x 60 ASP cc_start: 0.7219 (OUTLIER) cc_final: 0.6848 (p0) REVERT: x 113 GLU cc_start: 0.7840 (tt0) cc_final: 0.7608 (tt0) REVERT: x 183 GLU cc_start: 0.7462 (OUTLIER) cc_final: 0.7123 (mm-30) REVERT: x 254 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7625 (mt-10) outliers start: 379 outliers final: 154 residues processed: 1040 average time/residue: 2.2505 time to fit residues: 3154.7257 Evaluate side-chains 1084 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 767 time to evaluate : 10.882 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 GLU Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain C residue 206 GLU Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 2 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain E residue 183 GLU Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain F residue 2 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 149 LEU Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 254 GLU Chi-restraints excluded: chain G residue 2 GLU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 206 GLU Chi-restraints excluded: chain J residue 46 GLU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 46 GLU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 254 GLU Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 143 SER Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain O residue 206 GLU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain P residue 206 GLU Chi-restraints excluded: chain Q residue 46 GLU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 2 GLU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain S residue 2 GLU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 2 GLU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 183 GLU Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 254 GLU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain X residue 206 GLU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 1 residue 206 GLU Chi-restraints excluded: chain 2 residue 46 GLU Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 149 LEU Chi-restraints excluded: chain 3 residue 183 GLU Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 254 GLU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 4 residue 206 GLU Chi-restraints excluded: chain 5 residue 46 GLU Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 2 GLU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 6 residue 183 GLU Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 254 GLU Chi-restraints excluded: chain 7 residue 2 GLU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 46 GLU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 2 GLU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 183 GLU Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 254 GLU Chi-restraints excluded: chain b residue 2 GLU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 206 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain e residue 206 GLU Chi-restraints excluded: chain f residue 46 GLU Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 2 GLU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain g residue 183 GLU Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 254 GLU Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 149 LEU Chi-restraints excluded: chain k residue 183 GLU Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 254 GLU Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain n residue 206 GLU Chi-restraints excluded: chain o residue 2 GLU Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 149 LEU Chi-restraints excluded: chain o residue 183 GLU Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 254 GLU Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain r residue 206 GLU Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 2 GLU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 183 GLU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain v residue 206 GLU Chi-restraints excluded: chain w residue 46 GLU Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 2 GLU Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 149 LEU Chi-restraints excluded: chain x residue 183 GLU Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 254 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 3.9990 chunk 1440 optimal weight: 7.9990 chunk 1314 optimal weight: 5.9990 chunk 1401 optimal weight: 7.9990 chunk 843 optimal weight: 2.9990 chunk 610 optimal weight: 9.9990 chunk 1100 optimal weight: 7.9990 chunk 429 optimal weight: 6.9990 chunk 1266 optimal weight: 6.9990 chunk 1325 optimal weight: 0.7980 chunk 1396 optimal weight: 6.9990 overall best weight: 4.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 9 252 ASN j 252 ASN s 252 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8467 moved from start: 0.1527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.025 131340 Z= 0.341 Angle : 0.606 7.730 177420 Z= 0.304 Chirality : 0.045 0.144 19620 Planarity : 0.004 0.050 22620 Dihedral : 5.265 35.683 18060 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 2.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 3.02 % Allowed : 15.60 % Favored : 81.38 % 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: 0.46 (0.06), residues: 15540 helix: 2.98 (0.07), residues: 5040 sheet: -0.19 (0.08), residues: 3780 loop : -1.58 (0.06), residues: 6720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 2 45 HIS 0.002 0.001 HIS W 50 PHE 0.014 0.002 PHE n 114 TYR 0.011 0.001 TYR T 230 ARG 0.003 0.000 ARG O 195 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1325 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 905 time to evaluate : 11.188 Fit side-chains REVERT: A 183 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7319 (mm-30) REVERT: A 195 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.6577 (mtm-85) REVERT: B 183 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7345 (mm-30) REVERT: B 188 LYS cc_start: 0.8432 (mptt) cc_final: 0.7944 (mmmt) REVERT: B 192 GLU cc_start: 0.7310 (OUTLIER) cc_final: 0.6904 (tt0) REVERT: C 58 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8686 (mm) REVERT: C 192 GLU cc_start: 0.7291 (OUTLIER) cc_final: 0.6839 (tt0) REVERT: C 195 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.5947 (mtm-85) REVERT: D 113 GLU cc_start: 0.7866 (tt0) cc_final: 0.7517 (tt0) REVERT: D 183 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7361 (mm-30) REVERT: D 192 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.6965 (tt0) REVERT: D 195 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6859 (mtm-85) REVERT: E 60 ASP cc_start: 0.7359 (OUTLIER) cc_final: 0.6924 (p0) REVERT: E 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7490 (tt0) REVERT: E 183 GLU cc_start: 0.7526 (OUTLIER) cc_final: 0.7163 (mm-30) REVERT: E 254 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7641 (mt-10) REVERT: F 60 ASP cc_start: 0.7384 (OUTLIER) cc_final: 0.6944 (p0) REVERT: F 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7490 (tt0) REVERT: F 183 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7159 (mm-30) REVERT: F 254 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7640 (mt-10) REVERT: G 183 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7322 (mm-30) REVERT: G 195 ARG cc_start: 0.7662 (OUTLIER) cc_final: 0.6579 (mtm-85) REVERT: H 183 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7338 (mm-30) REVERT: H 188 LYS cc_start: 0.8432 (mptt) cc_final: 0.7946 (mmmt) REVERT: H 192 GLU cc_start: 0.7310 (OUTLIER) cc_final: 0.6906 (tt0) REVERT: I 58 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.8685 (mm) REVERT: I 192 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.6842 (tt0) REVERT: I 195 ARG cc_start: 0.7727 (OUTLIER) cc_final: 0.5979 (mtm-85) REVERT: I 260 LYS cc_start: 0.8287 (ttpt) cc_final: 0.8044 (tttp) REVERT: J 1 MET cc_start: 0.7769 (mtm) cc_final: 0.7461 (mtp) REVERT: J 113 GLU cc_start: 0.7864 (tt0) cc_final: 0.7516 (tt0) REVERT: J 183 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7359 (mm-30) REVERT: J 188 LYS cc_start: 0.8527 (mptt) cc_final: 0.8222 (mmtt) REVERT: J 192 GLU cc_start: 0.7446 (OUTLIER) cc_final: 0.6968 (tt0) REVERT: J 195 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.6860 (mtm-85) REVERT: K 1 MET cc_start: 0.7827 (mtm) cc_final: 0.7552 (mtp) REVERT: K 113 GLU cc_start: 0.7869 (tt0) cc_final: 0.7519 (tt0) REVERT: K 183 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7352 (mm-30) REVERT: K 192 GLU cc_start: 0.7447 (OUTLIER) cc_final: 0.6963 (tt0) REVERT: K 195 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.6859 (mtm-85) REVERT: L 60 ASP cc_start: 0.7367 (OUTLIER) cc_final: 0.6952 (p0) REVERT: L 113 GLU cc_start: 0.7829 (tt0) cc_final: 0.7490 (tt0) REVERT: L 183 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.7158 (mm-30) REVERT: L 254 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7639 (mt-10) REVERT: M 183 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7321 (mm-30) REVERT: M 195 ARG cc_start: 0.7656 (OUTLIER) cc_final: 0.6573 (mtm-85) REVERT: N 183 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7344 (mm-30) REVERT: N 188 LYS cc_start: 0.8430 (mptt) cc_final: 0.7946 (mmmt) REVERT: N 192 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6900 (tt0) REVERT: O 58 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8687 (mm) REVERT: O 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6815 (tt0) REVERT: O 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.5981 (mtm-85) REVERT: P 58 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8686 (mm) REVERT: P 192 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6840 (tt0) REVERT: P 195 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.5931 (mtm-85) REVERT: Q 1 MET cc_start: 0.7828 (mtm) cc_final: 0.7556 (mtp) REVERT: Q 113 GLU cc_start: 0.7866 (tt0) cc_final: 0.7520 (tt0) REVERT: Q 183 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7357 (mm-30) REVERT: Q 192 GLU cc_start: 0.7447 (OUTLIER) cc_final: 0.6962 (tt0) REVERT: Q 195 ARG cc_start: 0.7745 (OUTLIER) cc_final: 0.6860 (mtm-85) REVERT: R 60 ASP cc_start: 0.7363 (OUTLIER) cc_final: 0.6940 (p0) REVERT: R 113 GLU cc_start: 0.7826 (tt0) cc_final: 0.7499 (tt0) REVERT: R 183 GLU cc_start: 0.7542 (OUTLIER) cc_final: 0.7152 (mm-30) REVERT: R 254 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7638 (mt-10) REVERT: S 183 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7318 (mm-30) REVERT: S 195 ARG cc_start: 0.7657 (OUTLIER) cc_final: 0.6575 (mtm-85) REVERT: T 183 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7347 (mm-30) REVERT: T 188 LYS cc_start: 0.8429 (mptt) cc_final: 0.7949 (mmmt) REVERT: T 192 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.6906 (tt0) REVERT: U 60 ASP cc_start: 0.7380 (OUTLIER) cc_final: 0.6954 (p0) REVERT: U 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7501 (tt0) REVERT: U 183 GLU cc_start: 0.7535 (OUTLIER) cc_final: 0.7174 (mm-30) REVERT: U 254 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7644 (mt-10) REVERT: V 183 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7318 (mm-30) REVERT: V 195 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.6581 (mtm-85) REVERT: W 183 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7339 (mm-30) REVERT: W 188 LYS cc_start: 0.8431 (mptt) cc_final: 0.7944 (mmmt) REVERT: W 192 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.6904 (tt0) REVERT: X 58 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8671 (mm) REVERT: X 192 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6798 (tt0) REVERT: X 195 ARG cc_start: 0.7733 (OUTLIER) cc_final: 0.5971 (mtm-85) REVERT: Y 1 MET cc_start: 0.7778 (mtm) cc_final: 0.7471 (mtp) REVERT: Y 113 GLU cc_start: 0.7872 (tt0) cc_final: 0.7524 (tt0) REVERT: Y 183 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7359 (mm-30) REVERT: Y 192 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.6963 (tt0) REVERT: Y 195 ARG cc_start: 0.7747 (OUTLIER) cc_final: 0.6859 (mtm-85) REVERT: Z 183 GLU cc_start: 0.7705 (OUTLIER) cc_final: 0.7313 (mm-30) REVERT: Z 195 ARG cc_start: 0.7657 (OUTLIER) cc_final: 0.6576 (mtm-85) REVERT: 0 183 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7338 (mm-30) REVERT: 0 188 LYS cc_start: 0.8431 (mptt) cc_final: 0.7946 (mmmt) REVERT: 0 192 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6901 (tt0) REVERT: 1 58 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8687 (mm) REVERT: 1 192 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6802 (tt0) REVERT: 1 195 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.5982 (mtm-85) REVERT: 1 254 GLU cc_start: 0.8000 (OUTLIER) cc_final: 0.7789 (mt-10) REVERT: 1 260 LYS cc_start: 0.8287 (ttpt) cc_final: 0.8043 (tttp) REVERT: 2 113 GLU cc_start: 0.7869 (tt0) cc_final: 0.7521 (tt0) REVERT: 2 183 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7320 (mm-30) REVERT: 2 192 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.6962 (tt0) REVERT: 2 195 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.6856 (mtm-85) REVERT: 3 60 ASP cc_start: 0.7386 (OUTLIER) cc_final: 0.6962 (p0) REVERT: 3 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7488 (tt0) REVERT: 3 183 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7168 (mm-30) REVERT: 3 254 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7640 (mt-10) REVERT: 4 58 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.8684 (mm) REVERT: 4 192 GLU cc_start: 0.7291 (OUTLIER) cc_final: 0.6840 (tt0) REVERT: 4 195 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.5923 (mtm-85) REVERT: 4 260 LYS cc_start: 0.8288 (ttpt) cc_final: 0.8047 (tttp) REVERT: 5 1 MET cc_start: 0.7813 (mtm) cc_final: 0.7539 (mtp) REVERT: 5 113 GLU cc_start: 0.7866 (tt0) cc_final: 0.7517 (tt0) REVERT: 5 183 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7357 (mm-30) REVERT: 5 192 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.6966 (tt0) REVERT: 5 195 ARG cc_start: 0.7746 (OUTLIER) cc_final: 0.6860 (mtm-85) REVERT: 6 60 ASP cc_start: 0.7352 (OUTLIER) cc_final: 0.6928 (p0) REVERT: 6 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7490 (tt0) REVERT: 6 183 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7170 (mm-30) REVERT: 6 254 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7643 (mt-10) REVERT: 7 183 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7317 (mm-30) REVERT: 8 183 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7342 (mm-30) REVERT: 8 188 LYS cc_start: 0.8432 (mptt) cc_final: 0.7945 (mmmt) REVERT: 8 192 GLU cc_start: 0.7316 (OUTLIER) cc_final: 0.6910 (tt0) REVERT: 9 113 GLU cc_start: 0.7867 (tt0) cc_final: 0.7520 (tt0) REVERT: 9 183 GLU cc_start: 0.7727 (OUTLIER) cc_final: 0.7357 (mm-30) REVERT: 9 192 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.6966 (tt0) REVERT: 9 195 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.6859 (mtm-85) REVERT: a 60 ASP cc_start: 0.7385 (OUTLIER) cc_final: 0.6947 (p0) REVERT: a 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7489 (tt0) REVERT: a 183 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.7157 (mm-30) REVERT: a 254 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7642 (mt-10) REVERT: b 183 GLU cc_start: 0.7727 (OUTLIER) cc_final: 0.7339 (mm-30) REVERT: c 183 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7348 (mm-30) REVERT: c 188 LYS cc_start: 0.8430 (mptt) cc_final: 0.7944 (mmmt) REVERT: c 192 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.6904 (tt0) REVERT: d 58 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8686 (mm) REVERT: d 192 GLU cc_start: 0.7258 (OUTLIER) cc_final: 0.6793 (tt0) REVERT: d 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.5978 (mtm-85) REVERT: d 260 LYS cc_start: 0.8285 (ttpt) cc_final: 0.8041 (tttp) REVERT: e 58 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8686 (mm) REVERT: e 192 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6844 (tt0) REVERT: e 195 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.5946 (mtm-85) REVERT: e 260 LYS cc_start: 0.8284 (ttpt) cc_final: 0.8044 (tttp) REVERT: f 1 MET cc_start: 0.7812 (mtm) cc_final: 0.7539 (mtp) REVERT: f 113 GLU cc_start: 0.7868 (tt0) cc_final: 0.7519 (tt0) REVERT: f 183 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7356 (mm-30) REVERT: f 192 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.6965 (tt0) REVERT: f 195 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.6856 (mtm-85) REVERT: g 60 ASP cc_start: 0.7357 (OUTLIER) cc_final: 0.6934 (p0) REVERT: g 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7499 (tt0) REVERT: g 183 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7168 (mm-30) REVERT: g 254 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7645 (mt-10) REVERT: h 183 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7320 (mm-30) REVERT: h 195 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.6574 (mtm-85) REVERT: i 183 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7347 (mm-30) REVERT: i 188 LYS cc_start: 0.8434 (mptt) cc_final: 0.7952 (mmmt) REVERT: i 192 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6902 (tt0) REVERT: j 1 MET cc_start: 0.7776 (mtm) cc_final: 0.7469 (mtp) REVERT: j 113 GLU cc_start: 0.7869 (tt0) cc_final: 0.7520 (tt0) REVERT: j 183 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7359 (mm-30) REVERT: j 192 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.6963 (tt0) REVERT: j 195 ARG cc_start: 0.7742 (OUTLIER) cc_final: 0.6857 (mtm-85) REVERT: k 60 ASP cc_start: 0.7379 (OUTLIER) cc_final: 0.6949 (p0) REVERT: k 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7490 (tt0) REVERT: k 183 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.7161 (mm-30) REVERT: k 254 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7642 (mt-10) REVERT: l 183 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7334 (mm-30) REVERT: m 183 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7341 (mm-30) REVERT: m 188 LYS cc_start: 0.8433 (mptt) cc_final: 0.7943 (mmmt) REVERT: m 192 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6899 (tt0) REVERT: n 58 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8686 (mm) REVERT: n 192 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6755 (tt0) REVERT: n 195 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.5989 (mtm-85) REVERT: n 254 GLU cc_start: 0.8000 (OUTLIER) cc_final: 0.7788 (mt-10) REVERT: o 60 ASP cc_start: 0.7346 (OUTLIER) cc_final: 0.6927 (p0) REVERT: o 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7490 (tt0) REVERT: o 183 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.7166 (mm-30) REVERT: o 254 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7640 (mt-10) REVERT: p 183 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7315 (mm-30) REVERT: p 195 ARG cc_start: 0.7657 (OUTLIER) cc_final: 0.6575 (mtm-85) REVERT: q 183 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7344 (mm-30) REVERT: q 188 LYS cc_start: 0.8429 (mptt) cc_final: 0.7944 (mmmt) REVERT: q 192 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6899 (tt0) REVERT: r 58 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8686 (mm) REVERT: r 192 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.6793 (tt0) REVERT: r 195 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.5982 (mtm-85) REVERT: r 260 LYS cc_start: 0.8283 (ttpt) cc_final: 0.8041 (tttp) REVERT: s 1 MET cc_start: 0.7767 (mtm) cc_final: 0.7456 (mtp) REVERT: s 113 GLU cc_start: 0.7868 (tt0) cc_final: 0.7517 (tt0) REVERT: s 183 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7354 (mm-30) REVERT: s 192 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.6964 (tt0) REVERT: s 195 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.6859 (mtm-85) REVERT: t 183 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7365 (mm-30) REVERT: t 195 ARG cc_start: 0.7660 (OUTLIER) cc_final: 0.6580 (mtm-85) REVERT: u 183 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7343 (mm-30) REVERT: u 188 LYS cc_start: 0.8433 (mptt) cc_final: 0.7945 (mmmt) REVERT: u 192 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6899 (tt0) REVERT: v 58 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8686 (mm) REVERT: v 192 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6755 (tt0) REVERT: v 195 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.5985 (mtm-85) REVERT: w 1 MET cc_start: 0.7824 (mtm) cc_final: 0.7549 (mtp) REVERT: w 113 GLU cc_start: 0.7870 (tt0) cc_final: 0.7521 (tt0) REVERT: w 183 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7332 (mm-30) REVERT: w 192 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.6966 (tt0) REVERT: w 195 ARG cc_start: 0.7748 (OUTLIER) cc_final: 0.6861 (mtm-85) REVERT: x 60 ASP cc_start: 0.7385 (OUTLIER) cc_final: 0.6963 (p0) REVERT: x 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7489 (tt0) REVERT: x 183 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.7137 (mm-30) REVERT: x 254 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7641 (mt-10) outliers start: 420 outliers final: 177 residues processed: 1202 average time/residue: 2.1945 time to fit residues: 3566.8138 Evaluate side-chains 1214 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 882 time to evaluate : 10.862 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 143 SER Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 143 SER Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain C residue 206 GLU Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain E residue 183 GLU Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 149 LEU Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 254 GLU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 143 SER Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 143 SER Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 206 GLU Chi-restraints excluded: chain J residue 46 GLU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 46 GLU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 254 GLU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 143 SER Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain O residue 206 GLU Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 143 SER Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain P residue 206 GLU Chi-restraints excluded: chain Q residue 46 GLU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 143 SER Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 183 GLU Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 254 GLU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 143 SER Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 143 SER Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain X residue 206 GLU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 143 SER Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 143 SER Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 1 residue 206 GLU Chi-restraints excluded: chain 1 residue 254 GLU Chi-restraints excluded: chain 2 residue 46 GLU Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 149 LEU Chi-restraints excluded: chain 3 residue 183 GLU Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 254 GLU Chi-restraints excluded: chain 4 residue 4 LEU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 143 SER Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 4 residue 206 GLU Chi-restraints excluded: chain 5 residue 46 GLU Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 149 LEU Chi-restraints excluded: chain 6 residue 183 GLU Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 254 GLU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 143 SER Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 46 GLU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 183 GLU Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 254 GLU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 143 SER Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 143 SER Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 206 GLU Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain e residue 206 GLU Chi-restraints excluded: chain f residue 46 GLU Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 149 LEU Chi-restraints excluded: chain g residue 183 GLU Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 254 GLU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 143 SER Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 149 LEU Chi-restraints excluded: chain k residue 183 GLU Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 254 GLU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 143 SER Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 143 SER Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain n residue 206 GLU Chi-restraints excluded: chain n residue 254 GLU Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 149 LEU Chi-restraints excluded: chain o residue 183 GLU Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 254 GLU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 143 SER Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 143 SER Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain r residue 206 GLU Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 183 GLU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 143 SER Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 143 SER Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain v residue 206 GLU Chi-restraints excluded: chain w residue 46 GLU Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 149 LEU Chi-restraints excluded: chain x residue 183 GLU Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 254 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 7.9990 chunk 1481 optimal weight: 8.9990 chunk 904 optimal weight: 3.9990 chunk 702 optimal weight: 5.9990 chunk 1029 optimal weight: 4.9990 chunk 1554 optimal weight: 0.9980 chunk 1430 optimal weight: 5.9990 chunk 1237 optimal weight: 0.9990 chunk 128 optimal weight: 3.9990 chunk 955 optimal weight: 0.0770 chunk 758 optimal weight: 5.9990 overall best weight: 2.0144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8417 moved from start: 0.1751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 131340 Z= 0.182 Angle : 0.503 5.645 177420 Z= 0.258 Chirality : 0.042 0.137 19620 Planarity : 0.004 0.049 22620 Dihedral : 4.899 33.543 18060 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 2.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 2.59 % Allowed : 16.33 % Favored : 81.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.68 (0.07), residues: 15540 helix: 3.16 (0.07), residues: 5040 sheet: -0.18 (0.08), residues: 4080 loop : -1.41 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP t 45 HIS 0.001 0.000 HIS B 50 PHE 0.007 0.001 PHE n 114 TYR 0.008 0.001 TYR i 32 ARG 0.003 0.000 ARG d 195 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1128 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 768 time to evaluate : 11.133 Fit side-chains REVERT: A 156 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.7959 (mp) REVERT: A 183 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.7377 (mm-30) REVERT: A 195 ARG cc_start: 0.7571 (OUTLIER) cc_final: 0.6416 (mtm-85) REVERT: B 183 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.7244 (mm-30) REVERT: B 192 GLU cc_start: 0.7296 (OUTLIER) cc_final: 0.6876 (tt0) REVERT: C 58 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8743 (mm) REVERT: C 192 GLU cc_start: 0.7216 (OUTLIER) cc_final: 0.6753 (tt0) REVERT: C 195 ARG cc_start: 0.7587 (OUTLIER) cc_final: 0.5911 (mtm-85) REVERT: C 260 LYS cc_start: 0.8248 (ttpt) cc_final: 0.8004 (tttp) REVERT: D 1 MET cc_start: 0.7771 (mtm) cc_final: 0.7470 (mtp) REVERT: D 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7504 (tt0) REVERT: D 183 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: D 192 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6920 (tt0) REVERT: D 195 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.6804 (mtm-85) REVERT: E 60 ASP cc_start: 0.7255 (OUTLIER) cc_final: 0.6893 (p0) REVERT: E 113 GLU cc_start: 0.7851 (tt0) cc_final: 0.7616 (tt0) REVERT: E 183 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.7101 (mm-30) REVERT: E 254 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7605 (mt-10) REVERT: F 113 GLU cc_start: 0.7836 (tt0) cc_final: 0.7579 (tt0) REVERT: F 183 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7099 (mm-30) REVERT: F 254 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7604 (mt-10) REVERT: G 156 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.7962 (mp) REVERT: G 183 GLU cc_start: 0.7674 (OUTLIER) cc_final: 0.7380 (mm-30) REVERT: G 195 ARG cc_start: 0.7574 (OUTLIER) cc_final: 0.6417 (mtm-85) REVERT: H 183 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.7237 (mm-30) REVERT: H 192 GLU cc_start: 0.7295 (OUTLIER) cc_final: 0.6875 (tt0) REVERT: I 58 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8742 (mm) REVERT: I 192 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.6781 (tt0) REVERT: I 195 ARG cc_start: 0.7591 (OUTLIER) cc_final: 0.5941 (mtm-85) REVERT: I 260 LYS cc_start: 0.8247 (ttpt) cc_final: 0.7997 (tttp) REVERT: J 1 MET cc_start: 0.7775 (mtm) cc_final: 0.7470 (mtp) REVERT: J 113 GLU cc_start: 0.7827 (tt0) cc_final: 0.7503 (tt0) REVERT: J 183 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7250 (mm-30) REVERT: J 188 LYS cc_start: 0.8457 (mptt) cc_final: 0.8133 (mmtm) REVERT: J 192 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6912 (tt0) REVERT: J 195 ARG cc_start: 0.7737 (OUTLIER) cc_final: 0.6802 (mtm-85) REVERT: K 1 MET cc_start: 0.7781 (mtm) cc_final: 0.7528 (mtp) REVERT: K 113 GLU cc_start: 0.7835 (tt0) cc_final: 0.7508 (tt0) REVERT: K 183 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7243 (mm-30) REVERT: K 192 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6908 (tt0) REVERT: K 195 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.6792 (mtm-85) REVERT: L 60 ASP cc_start: 0.7226 (OUTLIER) cc_final: 0.6867 (p0) REVERT: L 113 GLU cc_start: 0.7840 (tt0) cc_final: 0.7581 (tt0) REVERT: L 183 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7099 (mm-30) REVERT: L 254 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7604 (mt-10) REVERT: M 156 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.7959 (mp) REVERT: M 183 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7375 (mm-30) REVERT: M 195 ARG cc_start: 0.7573 (OUTLIER) cc_final: 0.6416 (mtm-85) REVERT: N 183 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: N 192 GLU cc_start: 0.7299 (OUTLIER) cc_final: 0.6875 (tt0) REVERT: O 58 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8741 (mm) REVERT: O 192 GLU cc_start: 0.7185 (OUTLIER) cc_final: 0.6722 (tt0) REVERT: O 195 ARG cc_start: 0.7594 (OUTLIER) cc_final: 0.5948 (mtm-85) REVERT: P 58 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8746 (mm) REVERT: P 192 GLU cc_start: 0.7219 (OUTLIER) cc_final: 0.6757 (tt0) REVERT: P 195 ARG cc_start: 0.7567 (OUTLIER) cc_final: 0.5884 (mtm-85) REVERT: Q 1 MET cc_start: 0.7782 (mtm) cc_final: 0.7532 (mtp) REVERT: Q 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7478 (tt0) REVERT: Q 183 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: Q 192 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6908 (tt0) REVERT: Q 195 ARG cc_start: 0.7737 (OUTLIER) cc_final: 0.6805 (mtm-85) REVERT: R 113 GLU cc_start: 0.7846 (tt0) cc_final: 0.7578 (tt0) REVERT: R 183 GLU cc_start: 0.7491 (OUTLIER) cc_final: 0.7129 (mm-30) REVERT: R 254 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7630 (mt-10) REVERT: S 156 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.7958 (mp) REVERT: S 183 GLU cc_start: 0.7665 (OUTLIER) cc_final: 0.7324 (mm-30) REVERT: S 195 ARG cc_start: 0.7573 (OUTLIER) cc_final: 0.6418 (mtm-85) REVERT: T 183 GLU cc_start: 0.7602 (OUTLIER) cc_final: 0.7249 (mm-30) REVERT: T 192 GLU cc_start: 0.7306 (OUTLIER) cc_final: 0.6883 (tt0) REVERT: U 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7615 (tt0) REVERT: U 183 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.7104 (mm-30) REVERT: U 254 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7602 (mt-10) REVERT: V 156 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.7964 (mp) REVERT: V 183 GLU cc_start: 0.7672 (OUTLIER) cc_final: 0.7329 (mm-30) REVERT: V 195 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.6409 (mtm-85) REVERT: W 183 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7240 (mm-30) REVERT: W 192 GLU cc_start: 0.7304 (OUTLIER) cc_final: 0.6881 (tt0) REVERT: X 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8745 (mm) REVERT: X 192 GLU cc_start: 0.7201 (OUTLIER) cc_final: 0.6730 (tt0) REVERT: X 195 ARG cc_start: 0.7592 (OUTLIER) cc_final: 0.5947 (mtm-85) REVERT: Y 1 MET cc_start: 0.7772 (mtm) cc_final: 0.7470 (mtp) REVERT: Y 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7506 (tt0) REVERT: Y 183 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7245 (mm-30) REVERT: Y 192 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6904 (tt0) REVERT: Y 195 ARG cc_start: 0.7740 (OUTLIER) cc_final: 0.6801 (mtm-85) REVERT: Z 156 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.7958 (mp) REVERT: Z 183 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.7370 (mm-30) REVERT: Z 195 ARG cc_start: 0.7574 (OUTLIER) cc_final: 0.6419 (mtm-85) REVERT: 0 183 GLU cc_start: 0.7597 (OUTLIER) cc_final: 0.7243 (mm-30) REVERT: 0 192 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.6876 (tt0) REVERT: 1 58 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8762 (mm) REVERT: 1 192 GLU cc_start: 0.7201 (OUTLIER) cc_final: 0.6737 (tt0) REVERT: 1 195 ARG cc_start: 0.7596 (OUTLIER) cc_final: 0.5943 (mtm-85) REVERT: 1 254 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7755 (mt-10) REVERT: 1 260 LYS cc_start: 0.8247 (ttpt) cc_final: 0.8004 (tttp) REVERT: 2 1 MET cc_start: 0.7770 (mtm) cc_final: 0.7479 (mtp) REVERT: 2 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7510 (tt0) REVERT: 2 183 GLU cc_start: 0.7620 (OUTLIER) cc_final: 0.7239 (mm-30) REVERT: 2 192 GLU cc_start: 0.7398 (OUTLIER) cc_final: 0.6921 (tt0) REVERT: 2 195 ARG cc_start: 0.7738 (OUTLIER) cc_final: 0.6800 (mtm-85) REVERT: 3 113 GLU cc_start: 0.7838 (tt0) cc_final: 0.7617 (tt0) REVERT: 3 183 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7101 (mm-30) REVERT: 3 254 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7606 (mt-10) REVERT: 4 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8737 (mm) REVERT: 4 192 GLU cc_start: 0.7219 (OUTLIER) cc_final: 0.6755 (tt0) REVERT: 4 195 ARG cc_start: 0.7563 (OUTLIER) cc_final: 0.5877 (mtm-85) REVERT: 4 260 LYS cc_start: 0.8250 (ttpt) cc_final: 0.8008 (tttp) REVERT: 5 1 MET cc_start: 0.7774 (mtm) cc_final: 0.7520 (mtp) REVERT: 5 113 GLU cc_start: 0.7828 (tt0) cc_final: 0.7502 (tt0) REVERT: 5 183 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7248 (mm-30) REVERT: 5 192 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6912 (tt0) REVERT: 5 195 ARG cc_start: 0.7741 (OUTLIER) cc_final: 0.6806 (mtm-85) REVERT: 6 113 GLU cc_start: 0.7839 (tt0) cc_final: 0.7619 (tt0) REVERT: 6 183 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.7100 (mm-30) REVERT: 6 254 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.7633 (mt-10) REVERT: 7 183 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7326 (mm-30) REVERT: 8 183 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7240 (mm-30) REVERT: 8 192 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.6880 (tt0) REVERT: 9 1 MET cc_start: 0.7769 (mtm) cc_final: 0.7479 (mtp) REVERT: 9 113 GLU cc_start: 0.7833 (tt0) cc_final: 0.7508 (tt0) REVERT: 9 183 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7245 (mm-30) REVERT: 9 192 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6906 (tt0) REVERT: 9 195 ARG cc_start: 0.7741 (OUTLIER) cc_final: 0.6803 (mtm-85) REVERT: a 113 GLU cc_start: 0.7837 (tt0) cc_final: 0.7579 (tt0) REVERT: a 183 GLU cc_start: 0.7451 (OUTLIER) cc_final: 0.7102 (mm-30) REVERT: a 254 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7604 (mt-10) REVERT: b 183 GLU cc_start: 0.7673 (OUTLIER) cc_final: 0.7381 (mm-30) REVERT: c 183 GLU cc_start: 0.7602 (OUTLIER) cc_final: 0.7248 (mm-30) REVERT: c 192 GLU cc_start: 0.7296 (OUTLIER) cc_final: 0.6880 (tt0) REVERT: d 58 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8738 (mm) REVERT: d 192 GLU cc_start: 0.7190 (OUTLIER) cc_final: 0.6725 (tt0) REVERT: d 195 ARG cc_start: 0.7589 (OUTLIER) cc_final: 0.5930 (mtm-85) REVERT: d 260 LYS cc_start: 0.8246 (ttpt) cc_final: 0.8003 (tttp) REVERT: e 58 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8738 (mm) REVERT: e 192 GLU cc_start: 0.7218 (OUTLIER) cc_final: 0.6756 (tt0) REVERT: e 195 ARG cc_start: 0.7566 (OUTLIER) cc_final: 0.5880 (mtm-85) REVERT: e 260 LYS cc_start: 0.8248 (ttpt) cc_final: 0.8007 (tttp) REVERT: f 1 MET cc_start: 0.7780 (mtm) cc_final: 0.7528 (mtp) REVERT: f 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7509 (tt0) REVERT: f 183 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.7245 (mm-30) REVERT: f 192 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.6905 (tt0) REVERT: f 195 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.6790 (mtm-85) REVERT: g 113 GLU cc_start: 0.7841 (tt0) cc_final: 0.7610 (tt0) REVERT: g 183 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.7105 (mm-30) REVERT: g 254 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7609 (mt-10) REVERT: h 156 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.7966 (mp) REVERT: h 183 GLU cc_start: 0.7672 (OUTLIER) cc_final: 0.7330 (mm-30) REVERT: h 195 ARG cc_start: 0.7572 (OUTLIER) cc_final: 0.6410 (mtm-85) REVERT: i 183 GLU cc_start: 0.7601 (OUTLIER) cc_final: 0.7250 (mm-30) REVERT: i 192 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6876 (tt0) REVERT: j 1 MET cc_start: 0.7767 (mtm) cc_final: 0.7470 (mtp) REVERT: j 113 GLU cc_start: 0.7830 (tt0) cc_final: 0.7502 (tt0) REVERT: j 183 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: j 192 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6906 (tt0) REVERT: j 195 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.6790 (mtm-85) REVERT: k 113 GLU cc_start: 0.7836 (tt0) cc_final: 0.7616 (tt0) REVERT: k 161 LYS cc_start: 0.8137 (OUTLIER) cc_final: 0.7922 (tttt) REVERT: k 183 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7098 (mm-30) REVERT: k 254 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7601 (mt-10) REVERT: l 183 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.7314 (mm-30) REVERT: m 183 GLU cc_start: 0.7595 (OUTLIER) cc_final: 0.7238 (mm-30) REVERT: m 192 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.6876 (tt0) REVERT: n 58 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8745 (mm) REVERT: n 192 GLU cc_start: 0.7141 (OUTLIER) cc_final: 0.6672 (tt0) REVERT: n 195 ARG cc_start: 0.7652 (OUTLIER) cc_final: 0.6024 (mtm-85) REVERT: n 254 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7759 (mt-10) REVERT: n 260 LYS cc_start: 0.8245 (ttpt) cc_final: 0.8004 (tttp) REVERT: o 113 GLU cc_start: 0.7834 (tt0) cc_final: 0.7573 (tt0) REVERT: o 161 LYS cc_start: 0.8134 (OUTLIER) cc_final: 0.7920 (tttt) REVERT: o 183 GLU cc_start: 0.7451 (OUTLIER) cc_final: 0.7102 (mm-30) REVERT: o 254 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7603 (mt-10) REVERT: p 156 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.7966 (mp) REVERT: p 183 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7325 (mm-30) REVERT: p 195 ARG cc_start: 0.7571 (OUTLIER) cc_final: 0.6412 (mtm-85) REVERT: q 183 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.7246 (mm-30) REVERT: q 192 GLU cc_start: 0.7291 (OUTLIER) cc_final: 0.6872 (tt0) REVERT: r 58 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8740 (mm) REVERT: r 192 GLU cc_start: 0.7188 (OUTLIER) cc_final: 0.6722 (tt0) REVERT: r 195 ARG cc_start: 0.7644 (OUTLIER) cc_final: 0.6017 (mtm-85) REVERT: r 260 LYS cc_start: 0.8245 (ttpt) cc_final: 0.8005 (tttp) REVERT: s 1 MET cc_start: 0.7774 (mtm) cc_final: 0.7481 (mtp) REVERT: s 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7481 (tt0) REVERT: s 183 GLU cc_start: 0.7622 (OUTLIER) cc_final: 0.7241 (mm-30) REVERT: s 192 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.6906 (tt0) REVERT: s 195 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.6792 (mtm-85) REVERT: t 156 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.7965 (mp) REVERT: t 183 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.7295 (mm-30) REVERT: t 195 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.6407 (mtm-85) REVERT: u 183 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7241 (mm-30) REVERT: u 192 GLU cc_start: 0.7300 (OUTLIER) cc_final: 0.6876 (tt0) REVERT: v 58 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8743 (mm) REVERT: v 192 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.6659 (tt0) REVERT: v 195 ARG cc_start: 0.7648 (OUTLIER) cc_final: 0.6018 (mtm-85) REVERT: w 1 MET cc_start: 0.7779 (mtm) cc_final: 0.7522 (mtp) REVERT: w 113 GLU cc_start: 0.7832 (tt0) cc_final: 0.7506 (tt0) REVERT: w 183 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.7247 (mm-30) REVERT: w 192 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6914 (tt0) REVERT: w 195 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.6791 (mtm-85) REVERT: x 113 GLU cc_start: 0.7839 (tt0) cc_final: 0.7617 (tt0) REVERT: x 183 GLU cc_start: 0.7486 (OUTLIER) cc_final: 0.7126 (mm-30) REVERT: x 254 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7601 (mt-10) outliers start: 360 outliers final: 152 residues processed: 1009 average time/residue: 2.2401 time to fit residues: 3049.5793 Evaluate side-chains 1065 residues out of total 13920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 757 time to evaluate : 10.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 156 LEU Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 195 ARG Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 192 GLU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 195 ARG Chi-restraints excluded: chain C residue 206 GLU Chi-restraints excluded: chain D residue 46 GLU Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 195 ARG Chi-restraints excluded: chain D residue 256 LEU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 149 LEU Chi-restraints excluded: chain E residue 183 GLU Chi-restraints excluded: chain E residue 206 GLU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain F residue 60 ASP Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain F residue 254 GLU Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 156 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain H residue 60 ASP Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 256 LEU Chi-restraints excluded: chain I residue 4 LEU Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 60 ASP Chi-restraints excluded: chain I residue 192 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 206 GLU Chi-restraints excluded: chain J residue 46 GLU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 183 GLU Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 195 ARG Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 46 GLU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 183 GLU Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 195 ARG Chi-restraints excluded: chain K residue 256 LEU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 206 GLU Chi-restraints excluded: chain L residue 254 GLU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 195 ARG Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 256 LEU Chi-restraints excluded: chain O residue 4 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 195 ARG Chi-restraints excluded: chain O residue 206 GLU Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 192 GLU Chi-restraints excluded: chain P residue 195 ARG Chi-restraints excluded: chain P residue 206 GLU Chi-restraints excluded: chain Q residue 46 GLU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 195 ARG Chi-restraints excluded: chain Q residue 256 LEU Chi-restraints excluded: chain R residue 2 GLU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 206 GLU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 195 ARG Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 256 LEU Chi-restraints excluded: chain U residue 60 ASP Chi-restraints excluded: chain U residue 183 GLU Chi-restraints excluded: chain U residue 206 GLU Chi-restraints excluded: chain U residue 254 GLU Chi-restraints excluded: chain V residue 60 ASP Chi-restraints excluded: chain V residue 156 LEU Chi-restraints excluded: chain V residue 183 GLU Chi-restraints excluded: chain V residue 192 GLU Chi-restraints excluded: chain V residue 195 ARG Chi-restraints excluded: chain W residue 60 ASP Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain W residue 192 GLU Chi-restraints excluded: chain W residue 256 LEU Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 60 ASP Chi-restraints excluded: chain X residue 192 GLU Chi-restraints excluded: chain X residue 195 ARG Chi-restraints excluded: chain X residue 206 GLU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 60 ASP Chi-restraints excluded: chain Y residue 183 GLU Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 195 ARG Chi-restraints excluded: chain Y residue 256 LEU Chi-restraints excluded: chain Z residue 60 ASP Chi-restraints excluded: chain Z residue 156 LEU Chi-restraints excluded: chain Z residue 183 GLU Chi-restraints excluded: chain Z residue 192 GLU Chi-restraints excluded: chain Z residue 195 ARG Chi-restraints excluded: chain 0 residue 60 ASP Chi-restraints excluded: chain 0 residue 183 GLU Chi-restraints excluded: chain 0 residue 192 GLU Chi-restraints excluded: chain 0 residue 256 LEU Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 58 LEU Chi-restraints excluded: chain 1 residue 60 ASP Chi-restraints excluded: chain 1 residue 192 GLU Chi-restraints excluded: chain 1 residue 195 ARG Chi-restraints excluded: chain 1 residue 206 GLU Chi-restraints excluded: chain 1 residue 254 GLU Chi-restraints excluded: chain 2 residue 46 GLU Chi-restraints excluded: chain 2 residue 60 ASP Chi-restraints excluded: chain 2 residue 183 GLU Chi-restraints excluded: chain 2 residue 192 GLU Chi-restraints excluded: chain 2 residue 195 ARG Chi-restraints excluded: chain 2 residue 256 LEU Chi-restraints excluded: chain 3 residue 60 ASP Chi-restraints excluded: chain 3 residue 183 GLU Chi-restraints excluded: chain 3 residue 206 GLU Chi-restraints excluded: chain 3 residue 254 GLU Chi-restraints excluded: chain 4 residue 4 LEU Chi-restraints excluded: chain 4 residue 58 LEU Chi-restraints excluded: chain 4 residue 60 ASP Chi-restraints excluded: chain 4 residue 192 GLU Chi-restraints excluded: chain 4 residue 195 ARG Chi-restraints excluded: chain 4 residue 206 GLU Chi-restraints excluded: chain 5 residue 46 GLU Chi-restraints excluded: chain 5 residue 60 ASP Chi-restraints excluded: chain 5 residue 183 GLU Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 195 ARG Chi-restraints excluded: chain 5 residue 256 LEU Chi-restraints excluded: chain 6 residue 2 GLU Chi-restraints excluded: chain 6 residue 60 ASP Chi-restraints excluded: chain 6 residue 183 GLU Chi-restraints excluded: chain 6 residue 206 GLU Chi-restraints excluded: chain 6 residue 254 GLU Chi-restraints excluded: chain 7 residue 60 ASP Chi-restraints excluded: chain 7 residue 156 LEU Chi-restraints excluded: chain 7 residue 183 GLU Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 8 residue 60 ASP Chi-restraints excluded: chain 8 residue 183 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 256 LEU Chi-restraints excluded: chain 9 residue 46 GLU Chi-restraints excluded: chain 9 residue 60 ASP Chi-restraints excluded: chain 9 residue 183 GLU Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 195 ARG Chi-restraints excluded: chain 9 residue 256 LEU Chi-restraints excluded: chain a residue 2 GLU Chi-restraints excluded: chain a residue 60 ASP Chi-restraints excluded: chain a residue 183 GLU Chi-restraints excluded: chain a residue 206 GLU Chi-restraints excluded: chain a residue 254 GLU Chi-restraints excluded: chain b residue 60 ASP Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 183 GLU Chi-restraints excluded: chain b residue 192 GLU Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain c residue 183 GLU Chi-restraints excluded: chain c residue 192 GLU Chi-restraints excluded: chain c residue 256 LEU Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 58 LEU Chi-restraints excluded: chain d residue 60 ASP Chi-restraints excluded: chain d residue 192 GLU Chi-restraints excluded: chain d residue 195 ARG Chi-restraints excluded: chain d residue 206 GLU Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 60 ASP Chi-restraints excluded: chain e residue 192 GLU Chi-restraints excluded: chain e residue 195 ARG Chi-restraints excluded: chain e residue 206 GLU Chi-restraints excluded: chain f residue 46 GLU Chi-restraints excluded: chain f residue 60 ASP Chi-restraints excluded: chain f residue 183 GLU Chi-restraints excluded: chain f residue 192 GLU Chi-restraints excluded: chain f residue 195 ARG Chi-restraints excluded: chain f residue 256 LEU Chi-restraints excluded: chain g residue 2 GLU Chi-restraints excluded: chain g residue 60 ASP Chi-restraints excluded: chain g residue 183 GLU Chi-restraints excluded: chain g residue 206 GLU Chi-restraints excluded: chain g residue 254 GLU Chi-restraints excluded: chain h residue 60 ASP Chi-restraints excluded: chain h residue 156 LEU Chi-restraints excluded: chain h residue 183 GLU Chi-restraints excluded: chain h residue 192 GLU Chi-restraints excluded: chain h residue 195 ARG Chi-restraints excluded: chain i residue 60 ASP Chi-restraints excluded: chain i residue 183 GLU Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 256 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 183 GLU Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 195 ARG Chi-restraints excluded: chain j residue 256 LEU Chi-restraints excluded: chain k residue 2 GLU Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 161 LYS Chi-restraints excluded: chain k residue 183 GLU Chi-restraints excluded: chain k residue 206 GLU Chi-restraints excluded: chain k residue 254 GLU Chi-restraints excluded: chain l residue 60 ASP Chi-restraints excluded: chain l residue 156 LEU Chi-restraints excluded: chain l residue 183 GLU Chi-restraints excluded: chain l residue 192 GLU Chi-restraints excluded: chain m residue 60 ASP Chi-restraints excluded: chain m residue 183 GLU Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 256 LEU Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 58 LEU Chi-restraints excluded: chain n residue 60 ASP Chi-restraints excluded: chain n residue 192 GLU Chi-restraints excluded: chain n residue 195 ARG Chi-restraints excluded: chain n residue 206 GLU Chi-restraints excluded: chain n residue 254 GLU Chi-restraints excluded: chain o residue 2 GLU Chi-restraints excluded: chain o residue 60 ASP Chi-restraints excluded: chain o residue 161 LYS Chi-restraints excluded: chain o residue 183 GLU Chi-restraints excluded: chain o residue 206 GLU Chi-restraints excluded: chain o residue 254 GLU Chi-restraints excluded: chain p residue 60 ASP Chi-restraints excluded: chain p residue 156 LEU Chi-restraints excluded: chain p residue 183 GLU Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 195 ARG Chi-restraints excluded: chain q residue 60 ASP Chi-restraints excluded: chain q residue 183 GLU Chi-restraints excluded: chain q residue 192 GLU Chi-restraints excluded: chain q residue 256 LEU Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain r residue 58 LEU Chi-restraints excluded: chain r residue 60 ASP Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 195 ARG Chi-restraints excluded: chain r residue 206 GLU Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 60 ASP Chi-restraints excluded: chain s residue 183 GLU Chi-restraints excluded: chain s residue 192 GLU Chi-restraints excluded: chain s residue 195 ARG Chi-restraints excluded: chain s residue 256 LEU Chi-restraints excluded: chain t residue 60 ASP Chi-restraints excluded: chain t residue 156 LEU Chi-restraints excluded: chain t residue 183 GLU Chi-restraints excluded: chain t residue 192 GLU Chi-restraints excluded: chain t residue 195 ARG Chi-restraints excluded: chain u residue 60 ASP Chi-restraints excluded: chain u residue 183 GLU Chi-restraints excluded: chain u residue 192 GLU Chi-restraints excluded: chain u residue 256 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 60 ASP Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 195 ARG Chi-restraints excluded: chain v residue 206 GLU Chi-restraints excluded: chain w residue 46 GLU Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 183 GLU Chi-restraints excluded: chain w residue 192 GLU Chi-restraints excluded: chain w residue 195 ARG Chi-restraints excluded: chain w residue 256 LEU Chi-restraints excluded: chain x residue 2 GLU Chi-restraints excluded: chain x residue 60 ASP Chi-restraints excluded: chain x residue 183 GLU Chi-restraints excluded: chain x residue 206 GLU Chi-restraints excluded: chain x residue 254 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 4.9990 chunk 1318 optimal weight: 9.9990 chunk 379 optimal weight: 6.9990 chunk 1141 optimal weight: 8.9990 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 0.3980 chunk 1239 optimal weight: 2.9990 chunk 518 optimal weight: 3.9990 chunk 1272 optimal weight: 2.9990 chunk 156 optimal weight: 4.9990 chunk 228 optimal weight: 9.9990 overall best weight: 3.0788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.121620 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3191 r_free = 0.3191 target = 0.103204 restraints weight = 158163.488| |-----------------------------------------------------------------------------| r_work (start): 0.3142 rms_B_bonded: 1.93 r_work: 0.2995 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.2847 rms_B_bonded: 4.15 restraints_weight: 0.2500 r_work (final): 0.2847 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8744 moved from start: 0.1642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 131340 Z= 0.259 Angle : 0.553 6.790 177420 Z= 0.279 Chirality : 0.043 0.141 19620 Planarity : 0.004 0.050 22620 Dihedral : 4.949 34.311 18060 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 2.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.32 % Favored : 96.68 % Rotamer: Outliers : 2.53 % Allowed : 16.47 % Favored : 81.01 % 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: 0.62 (0.07), residues: 15540 helix: 3.09 (0.07), residues: 5040 sheet: -0.21 (0.08), residues: 4080 loop : -1.43 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 2 45 HIS 0.001 0.000 HIS B 50 PHE 0.011 0.001 PHE v 114 TYR 0.009 0.001 TYR k 230 ARG 0.003 0.000 ARG P 195 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 46031.32 seconds wall clock time: 792 minutes 56.08 seconds (47576.08 seconds total)