Starting phenix.real_space_refine on Fri Mar 15 22:31:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/03_2024/7x7m_33041.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/03_2024/7x7m_33041.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.33 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/03_2024/7x7m_33041.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/03_2024/7x7m_33041.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/03_2024/7x7m_33041.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x7m_33041/03_2024/7x7m_33041.pdb" } resolution = 2.33 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= -0.000 sd= 0.006 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 180 5.16 5 C 44700 2.51 5 N 12600 2.21 5 O 13140 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 5": "OE1" <-> "OE2" Residue "A GLU 11": "OE1" <-> "OE2" Residue "A PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 28": "OD1" <-> "OD2" Residue "A GLU 45": "OE1" <-> "OE2" Residue "A GLU 58": "OE1" <-> "OE2" Residue "A GLU 65": "OE1" <-> "OE2" Residue "A ASP 71": "OD1" <-> "OD2" Residue "A ASP 90": "OD1" <-> "OD2" Residue "A GLU 95": "OE1" <-> "OE2" Residue "A GLU 106": "OE1" <-> "OE2" Residue "A ASP 119": "OD1" <-> "OD2" Residue "A GLU 122": "OE1" <-> "OE2" Residue "A GLU 145": "OE1" <-> "OE2" Residue "B TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 5": "OE1" <-> "OE2" Residue "B GLU 11": "OE1" <-> "OE2" Residue "B PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 28": "OD1" <-> "OD2" Residue "B GLU 45": "OE1" <-> "OE2" Residue "B GLU 58": "OE1" <-> "OE2" Residue "B GLU 65": "OE1" <-> "OE2" Residue "B ASP 71": "OD1" <-> "OD2" Residue "B ASP 90": "OD1" <-> "OD2" Residue "B GLU 95": "OE1" <-> "OE2" Residue "B GLU 106": "OE1" <-> "OE2" Residue "B ASP 119": "OD1" <-> "OD2" Residue "B GLU 122": "OE1" <-> "OE2" Residue "B GLU 145": "OE1" <-> "OE2" Residue "C TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 5": "OE1" <-> "OE2" Residue "C GLU 11": "OE1" <-> "OE2" Residue "C PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 28": "OD1" <-> "OD2" Residue "C GLU 45": "OE1" <-> "OE2" Residue "C GLU 58": "OE1" <-> "OE2" Residue "C GLU 65": "OE1" <-> "OE2" Residue "C ASP 71": "OD1" <-> "OD2" Residue "C ASP 90": "OD1" <-> "OD2" Residue "C GLU 95": "OE1" <-> "OE2" Residue "C GLU 106": "OE1" <-> "OE2" Residue "C ASP 119": "OD1" <-> "OD2" Residue "C GLU 122": "OE1" <-> "OE2" Residue "C GLU 145": "OE1" <-> "OE2" Residue "D TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 5": "OE1" <-> "OE2" Residue "D GLU 11": "OE1" <-> "OE2" Residue "D PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 28": "OD1" <-> "OD2" Residue "D GLU 45": "OE1" <-> "OE2" Residue "D GLU 58": "OE1" <-> "OE2" Residue "D GLU 65": "OE1" <-> "OE2" Residue "D ASP 71": "OD1" <-> "OD2" Residue "D ASP 90": "OD1" <-> "OD2" Residue "D GLU 95": "OE1" <-> "OE2" Residue "D GLU 106": "OE1" <-> "OE2" Residue "D ASP 119": "OD1" <-> "OD2" Residue "D GLU 122": "OE1" <-> "OE2" Residue "D GLU 145": "OE1" <-> "OE2" Residue "E TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 5": "OE1" <-> "OE2" Residue "E GLU 11": "OE1" <-> "OE2" Residue "E PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 28": "OD1" <-> "OD2" Residue "E GLU 45": "OE1" <-> "OE2" Residue "E GLU 58": "OE1" <-> "OE2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E ASP 71": "OD1" <-> "OD2" Residue "E ASP 90": "OD1" <-> "OD2" Residue "E GLU 95": "OE1" <-> "OE2" Residue "E GLU 106": "OE1" <-> "OE2" Residue "E ASP 119": "OD1" <-> "OD2" Residue "E GLU 122": "OE1" <-> "OE2" Residue "E GLU 145": "OE1" <-> "OE2" Residue "F TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 5": "OE1" <-> "OE2" Residue "F GLU 11": "OE1" <-> "OE2" Residue "F PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 28": "OD1" <-> "OD2" Residue "F GLU 45": "OE1" <-> "OE2" Residue "F GLU 58": "OE1" <-> "OE2" Residue "F GLU 65": "OE1" <-> "OE2" Residue "F ASP 71": "OD1" <-> "OD2" Residue "F ASP 90": "OD1" <-> "OD2" Residue "F GLU 95": "OE1" <-> "OE2" Residue "F GLU 106": "OE1" <-> "OE2" Residue "F ASP 119": "OD1" <-> "OD2" Residue "F GLU 122": "OE1" <-> "OE2" Residue "F GLU 145": "OE1" <-> "OE2" Residue "Q TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 5": "OE1" <-> "OE2" Residue "Q GLU 11": "OE1" <-> "OE2" Residue "Q PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 28": "OD1" <-> "OD2" Residue "Q GLU 45": "OE1" <-> "OE2" Residue "Q GLU 58": "OE1" <-> "OE2" Residue "Q GLU 65": "OE1" <-> "OE2" Residue "Q ASP 71": "OD1" <-> "OD2" Residue "Q ASP 90": "OD1" <-> "OD2" Residue "Q GLU 95": "OE1" <-> "OE2" Residue "Q GLU 106": "OE1" <-> "OE2" Residue "Q ASP 119": "OD1" <-> "OD2" Residue "Q GLU 122": "OE1" <-> "OE2" Residue "Q GLU 145": "OE1" <-> "OE2" Residue "b TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 5": "OE1" <-> "OE2" Residue "b GLU 11": "OE1" <-> "OE2" Residue "b PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 28": "OD1" <-> "OD2" Residue "b GLU 45": "OE1" <-> "OE2" Residue "b GLU 58": "OE1" <-> "OE2" Residue "b GLU 65": "OE1" <-> "OE2" Residue "b ASP 71": "OD1" <-> "OD2" Residue "b ASP 90": "OD1" <-> "OD2" Residue "b GLU 95": "OE1" <-> "OE2" Residue "b GLU 106": "OE1" <-> "OE2" Residue "b ASP 119": "OD1" <-> "OD2" Residue "b GLU 122": "OE1" <-> "OE2" Residue "b GLU 145": "OE1" <-> "OE2" Residue "m TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 5": "OE1" <-> "OE2" Residue "m GLU 11": "OE1" <-> "OE2" Residue "m PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 28": "OD1" <-> "OD2" Residue "m GLU 45": "OE1" <-> "OE2" Residue "m GLU 58": "OE1" <-> "OE2" Residue "m GLU 65": "OE1" <-> "OE2" Residue "m ASP 71": "OD1" <-> "OD2" Residue "m ASP 90": "OD1" <-> "OD2" Residue "m GLU 95": "OE1" <-> "OE2" Residue "m GLU 106": "OE1" <-> "OE2" Residue "m ASP 119": "OD1" <-> "OD2" Residue "m GLU 122": "OE1" <-> "OE2" Residue "m GLU 145": "OE1" <-> "OE2" Residue "x TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 5": "OE1" <-> "OE2" Residue "x GLU 11": "OE1" <-> "OE2" Residue "x PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 28": "OD1" <-> "OD2" Residue "x GLU 45": "OE1" <-> "OE2" Residue "x GLU 58": "OE1" <-> "OE2" Residue "x GLU 65": "OE1" <-> "OE2" Residue "x ASP 71": "OD1" <-> "OD2" Residue "x ASP 90": "OD1" <-> "OD2" Residue "x GLU 95": "OE1" <-> "OE2" Residue "x GLU 106": "OE1" <-> "OE2" Residue "x ASP 119": "OD1" <-> "OD2" Residue "x GLU 122": "OE1" <-> "OE2" Residue "x GLU 145": "OE1" <-> "OE2" Residue "G TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 5": "OE1" <-> "OE2" Residue "G GLU 11": "OE1" <-> "OE2" Residue "G PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 28": "OD1" <-> "OD2" Residue "G GLU 45": "OE1" <-> "OE2" Residue "G GLU 58": "OE1" <-> "OE2" Residue "G GLU 65": "OE1" <-> "OE2" Residue "G ASP 71": "OD1" <-> "OD2" Residue "G ASP 90": "OD1" <-> "OD2" Residue "G GLU 95": "OE1" <-> "OE2" Residue "G GLU 106": "OE1" <-> "OE2" Residue "G ASP 119": "OD1" <-> "OD2" Residue "G GLU 122": "OE1" <-> "OE2" Residue "G GLU 145": "OE1" <-> "OE2" Residue "R TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 5": "OE1" <-> "OE2" Residue "R GLU 11": "OE1" <-> "OE2" Residue "R PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 28": "OD1" <-> "OD2" Residue "R GLU 45": "OE1" <-> "OE2" Residue "R GLU 58": "OE1" <-> "OE2" Residue "R GLU 65": "OE1" <-> "OE2" Residue "R ASP 71": "OD1" <-> "OD2" Residue "R ASP 90": "OD1" <-> "OD2" Residue "R GLU 95": "OE1" <-> "OE2" Residue "R GLU 106": "OE1" <-> "OE2" Residue "R ASP 119": "OD1" <-> "OD2" Residue "R GLU 122": "OE1" <-> "OE2" Residue "R GLU 145": "OE1" <-> "OE2" Residue "c TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 5": "OE1" <-> "OE2" Residue "c GLU 11": "OE1" <-> "OE2" Residue "c PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 28": "OD1" <-> "OD2" Residue "c GLU 45": "OE1" <-> "OE2" Residue "c GLU 58": "OE1" <-> "OE2" Residue "c GLU 65": "OE1" <-> "OE2" Residue "c ASP 71": "OD1" <-> "OD2" Residue "c ASP 90": "OD1" <-> "OD2" Residue "c GLU 95": "OE1" <-> "OE2" Residue "c GLU 106": "OE1" <-> "OE2" Residue "c ASP 119": "OD1" <-> "OD2" Residue "c GLU 122": "OE1" <-> "OE2" Residue "c GLU 145": "OE1" <-> "OE2" Residue "n TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 5": "OE1" <-> "OE2" Residue "n GLU 11": "OE1" <-> "OE2" Residue "n PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 28": "OD1" <-> "OD2" Residue "n GLU 45": "OE1" <-> "OE2" Residue "n GLU 58": "OE1" <-> "OE2" Residue "n GLU 65": "OE1" <-> "OE2" Residue "n ASP 71": "OD1" <-> "OD2" Residue "n ASP 90": "OD1" <-> "OD2" Residue "n GLU 95": "OE1" <-> "OE2" Residue "n GLU 106": "OE1" <-> "OE2" Residue "n ASP 119": "OD1" <-> "OD2" Residue "n GLU 122": "OE1" <-> "OE2" Residue "n GLU 145": "OE1" <-> "OE2" Residue "y TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 5": "OE1" <-> "OE2" Residue "y GLU 11": "OE1" <-> "OE2" Residue "y PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 28": "OD1" <-> "OD2" Residue "y GLU 45": "OE1" <-> "OE2" Residue "y GLU 58": "OE1" <-> "OE2" Residue "y GLU 65": "OE1" <-> "OE2" Residue "y ASP 71": "OD1" <-> "OD2" Residue "y ASP 90": "OD1" <-> "OD2" Residue "y GLU 95": "OE1" <-> "OE2" Residue "y GLU 106": "OE1" <-> "OE2" Residue "y ASP 119": "OD1" <-> "OD2" Residue "y GLU 122": "OE1" <-> "OE2" Residue "y GLU 145": "OE1" <-> "OE2" Residue "H TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 5": "OE1" <-> "OE2" Residue "H GLU 11": "OE1" <-> "OE2" Residue "H PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 28": "OD1" <-> "OD2" Residue "H GLU 45": "OE1" <-> "OE2" Residue "H GLU 58": "OE1" <-> "OE2" Residue "H GLU 65": "OE1" <-> "OE2" Residue "H ASP 71": "OD1" <-> "OD2" Residue "H ASP 90": "OD1" <-> "OD2" Residue "H GLU 95": "OE1" <-> "OE2" Residue "H GLU 106": "OE1" <-> "OE2" Residue "H ASP 119": "OD1" <-> "OD2" Residue "H GLU 122": "OE1" <-> "OE2" Residue "H GLU 145": "OE1" <-> "OE2" Residue "S TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 5": "OE1" <-> "OE2" Residue "S GLU 11": "OE1" <-> "OE2" Residue "S PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 28": "OD1" <-> "OD2" Residue "S GLU 45": "OE1" <-> "OE2" Residue "S GLU 58": "OE1" <-> "OE2" Residue "S GLU 65": "OE1" <-> "OE2" Residue "S ASP 71": "OD1" <-> "OD2" Residue "S ASP 90": "OD1" <-> "OD2" Residue "S GLU 95": "OE1" <-> "OE2" Residue "S GLU 106": "OE1" <-> "OE2" Residue "S ASP 119": "OD1" <-> "OD2" Residue "S GLU 122": "OE1" <-> "OE2" Residue "S GLU 145": "OE1" <-> "OE2" Residue "d TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 5": "OE1" <-> "OE2" Residue "d GLU 11": "OE1" <-> "OE2" Residue "d PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 28": "OD1" <-> "OD2" Residue "d GLU 45": "OE1" <-> "OE2" Residue "d GLU 58": "OE1" <-> "OE2" Residue "d GLU 65": "OE1" <-> "OE2" Residue "d ASP 71": "OD1" <-> "OD2" Residue "d ASP 90": "OD1" <-> "OD2" Residue "d GLU 95": "OE1" <-> "OE2" Residue "d GLU 106": "OE1" <-> "OE2" Residue "d ASP 119": "OD1" <-> "OD2" Residue "d GLU 122": "OE1" <-> "OE2" Residue "d GLU 145": "OE1" <-> "OE2" Residue "o TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 5": "OE1" <-> "OE2" Residue "o GLU 11": "OE1" <-> "OE2" Residue "o PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 28": "OD1" <-> "OD2" Residue "o GLU 45": "OE1" <-> "OE2" Residue "o GLU 58": "OE1" <-> "OE2" Residue "o GLU 65": "OE1" <-> "OE2" Residue "o ASP 71": "OD1" <-> "OD2" Residue "o ASP 90": "OD1" <-> "OD2" Residue "o GLU 95": "OE1" <-> "OE2" Residue "o GLU 106": "OE1" <-> "OE2" Residue "o ASP 119": "OD1" <-> "OD2" Residue "o GLU 122": "OE1" <-> "OE2" Residue "o GLU 145": "OE1" <-> "OE2" Residue "z TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 5": "OE1" <-> "OE2" Residue "z GLU 11": "OE1" <-> "OE2" Residue "z PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 28": "OD1" <-> "OD2" Residue "z GLU 45": "OE1" <-> "OE2" Residue "z GLU 58": "OE1" <-> "OE2" Residue "z GLU 65": "OE1" <-> "OE2" Residue "z ASP 71": "OD1" <-> "OD2" Residue "z ASP 90": "OD1" <-> "OD2" Residue "z GLU 95": "OE1" <-> "OE2" Residue "z GLU 106": "OE1" <-> "OE2" Residue "z ASP 119": "OD1" <-> "OD2" Residue "z GLU 122": "OE1" <-> "OE2" Residue "z GLU 145": "OE1" <-> "OE2" Residue "I TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 5": "OE1" <-> "OE2" Residue "I GLU 11": "OE1" <-> "OE2" Residue "I PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 28": "OD1" <-> "OD2" Residue "I GLU 45": "OE1" <-> "OE2" Residue "I GLU 58": "OE1" <-> "OE2" Residue "I GLU 65": "OE1" <-> "OE2" Residue "I ASP 71": "OD1" <-> "OD2" Residue "I ASP 90": "OD1" <-> "OD2" Residue "I GLU 95": "OE1" <-> "OE2" Residue "I GLU 106": "OE1" <-> "OE2" Residue "I ASP 119": "OD1" <-> "OD2" Residue "I GLU 122": "OE1" <-> "OE2" Residue "I GLU 145": "OE1" <-> "OE2" Residue "T TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 5": "OE1" <-> "OE2" Residue "T GLU 11": "OE1" <-> "OE2" Residue "T PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 28": "OD1" <-> "OD2" Residue "T GLU 45": "OE1" <-> "OE2" Residue "T GLU 58": "OE1" <-> "OE2" Residue "T GLU 65": "OE1" <-> "OE2" Residue "T ASP 71": "OD1" <-> "OD2" Residue "T ASP 90": "OD1" <-> "OD2" Residue "T GLU 95": "OE1" <-> "OE2" Residue "T GLU 106": "OE1" <-> "OE2" Residue "T ASP 119": "OD1" <-> "OD2" Residue "T GLU 122": "OE1" <-> "OE2" Residue "T GLU 145": "OE1" <-> "OE2" Residue "e TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 5": "OE1" <-> "OE2" Residue "e GLU 11": "OE1" <-> "OE2" Residue "e PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 28": "OD1" <-> "OD2" Residue "e GLU 45": "OE1" <-> "OE2" Residue "e GLU 58": "OE1" <-> "OE2" Residue "e GLU 65": "OE1" <-> "OE2" Residue "e ASP 71": "OD1" <-> "OD2" Residue "e ASP 90": "OD1" <-> "OD2" Residue "e GLU 95": "OE1" <-> "OE2" Residue "e GLU 106": "OE1" <-> "OE2" Residue "e ASP 119": "OD1" <-> "OD2" Residue "e GLU 122": "OE1" <-> "OE2" Residue "e GLU 145": "OE1" <-> "OE2" Residue "p TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 5": "OE1" <-> "OE2" Residue "p GLU 11": "OE1" <-> "OE2" Residue "p PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 28": "OD1" <-> "OD2" Residue "p GLU 45": "OE1" <-> "OE2" Residue "p GLU 58": "OE1" <-> "OE2" Residue "p GLU 65": "OE1" <-> "OE2" Residue "p ASP 71": "OD1" <-> "OD2" Residue "p ASP 90": "OD1" <-> "OD2" Residue "p GLU 95": "OE1" <-> "OE2" Residue "p GLU 106": "OE1" <-> "OE2" Residue "p ASP 119": "OD1" <-> "OD2" Residue "p GLU 122": "OE1" <-> "OE2" Residue "p GLU 145": "OE1" <-> "OE2" Residue "0 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 5": "OE1" <-> "OE2" Residue "0 GLU 11": "OE1" <-> "OE2" Residue "0 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 28": "OD1" <-> "OD2" Residue "0 GLU 45": "OE1" <-> "OE2" Residue "0 GLU 58": "OE1" <-> "OE2" Residue "0 GLU 65": "OE1" <-> "OE2" Residue "0 ASP 71": "OD1" <-> "OD2" Residue "0 ASP 90": "OD1" <-> "OD2" Residue "0 GLU 95": "OE1" <-> "OE2" Residue "0 GLU 106": "OE1" <-> "OE2" Residue "0 ASP 119": "OD1" <-> "OD2" Residue "0 GLU 122": "OE1" <-> "OE2" Residue "0 GLU 145": "OE1" <-> "OE2" Residue "J TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 5": "OE1" <-> "OE2" Residue "J GLU 11": "OE1" <-> "OE2" Residue "J PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 28": "OD1" <-> "OD2" Residue "J GLU 45": "OE1" <-> "OE2" Residue "J GLU 58": "OE1" <-> "OE2" Residue "J GLU 65": "OE1" <-> "OE2" Residue "J ASP 71": "OD1" <-> "OD2" Residue "J ASP 90": "OD1" <-> "OD2" Residue "J GLU 95": "OE1" <-> "OE2" Residue "J GLU 106": "OE1" <-> "OE2" Residue "J ASP 119": "OD1" <-> "OD2" Residue "J GLU 122": "OE1" <-> "OE2" Residue "J GLU 145": "OE1" <-> "OE2" Residue "U TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 5": "OE1" <-> "OE2" Residue "U GLU 11": "OE1" <-> "OE2" Residue "U PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 28": "OD1" <-> "OD2" Residue "U GLU 45": "OE1" <-> "OE2" Residue "U GLU 58": "OE1" <-> "OE2" Residue "U GLU 65": "OE1" <-> "OE2" Residue "U ASP 71": "OD1" <-> "OD2" Residue "U ASP 90": "OD1" <-> "OD2" Residue "U GLU 95": "OE1" <-> "OE2" Residue "U GLU 106": "OE1" <-> "OE2" Residue "U ASP 119": "OD1" <-> "OD2" Residue "U GLU 122": "OE1" <-> "OE2" Residue "U GLU 145": "OE1" <-> "OE2" Residue "f TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 5": "OE1" <-> "OE2" Residue "f GLU 11": "OE1" <-> "OE2" Residue "f PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 28": "OD1" <-> "OD2" Residue "f GLU 45": "OE1" <-> "OE2" Residue "f GLU 58": "OE1" <-> "OE2" Residue "f GLU 65": "OE1" <-> "OE2" Residue "f ASP 71": "OD1" <-> "OD2" Residue "f ASP 90": "OD1" <-> "OD2" Residue "f GLU 95": "OE1" <-> "OE2" Residue "f GLU 106": "OE1" <-> "OE2" Residue "f ASP 119": "OD1" <-> "OD2" Residue "f GLU 122": "OE1" <-> "OE2" Residue "f GLU 145": "OE1" <-> "OE2" Residue "q TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 5": "OE1" <-> "OE2" Residue "q GLU 11": "OE1" <-> "OE2" Residue "q PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 28": "OD1" <-> "OD2" Residue "q GLU 45": "OE1" <-> "OE2" Residue "q GLU 58": "OE1" <-> "OE2" Residue "q GLU 65": "OE1" <-> "OE2" Residue "q ASP 71": "OD1" <-> "OD2" Residue "q ASP 90": "OD1" <-> "OD2" Residue "q GLU 95": "OE1" <-> "OE2" Residue "q GLU 106": "OE1" <-> "OE2" Residue "q ASP 119": "OD1" <-> "OD2" Residue "q GLU 122": "OE1" <-> "OE2" Residue "q GLU 145": "OE1" <-> "OE2" Residue "1 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 5": "OE1" <-> "OE2" Residue "1 GLU 11": "OE1" <-> "OE2" Residue "1 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 28": "OD1" <-> "OD2" Residue "1 GLU 45": "OE1" <-> "OE2" Residue "1 GLU 58": "OE1" <-> "OE2" Residue "1 GLU 65": "OE1" <-> "OE2" Residue "1 ASP 71": "OD1" <-> "OD2" Residue "1 ASP 90": "OD1" <-> "OD2" Residue "1 GLU 95": "OE1" <-> "OE2" Residue "1 GLU 106": "OE1" <-> "OE2" Residue "1 ASP 119": "OD1" <-> "OD2" Residue "1 GLU 122": "OE1" <-> "OE2" Residue "1 GLU 145": "OE1" <-> "OE2" Residue "K TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 5": "OE1" <-> "OE2" Residue "K GLU 11": "OE1" <-> "OE2" Residue "K PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 28": "OD1" <-> "OD2" Residue "K GLU 45": "OE1" <-> "OE2" Residue "K GLU 58": "OE1" <-> "OE2" Residue "K GLU 65": "OE1" <-> "OE2" Residue "K ASP 71": "OD1" <-> "OD2" Residue "K ASP 90": "OD1" <-> "OD2" Residue "K GLU 95": "OE1" <-> "OE2" Residue "K GLU 106": "OE1" <-> "OE2" Residue "K ASP 119": "OD1" <-> "OD2" Residue "K GLU 122": "OE1" <-> "OE2" Residue "K GLU 145": "OE1" <-> "OE2" Residue "V TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 5": "OE1" <-> "OE2" Residue "V GLU 11": "OE1" <-> "OE2" Residue "V PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 28": "OD1" <-> "OD2" Residue "V GLU 45": "OE1" <-> "OE2" Residue "V GLU 58": "OE1" <-> "OE2" Residue "V GLU 65": "OE1" <-> "OE2" Residue "V ASP 71": "OD1" <-> "OD2" Residue "V ASP 90": "OD1" <-> "OD2" Residue "V GLU 95": "OE1" <-> "OE2" Residue "V GLU 106": "OE1" <-> "OE2" Residue "V ASP 119": "OD1" <-> "OD2" Residue "V GLU 122": "OE1" <-> "OE2" Residue "V GLU 145": "OE1" <-> "OE2" Residue "g TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 5": "OE1" <-> "OE2" Residue "g GLU 11": "OE1" <-> "OE2" Residue "g PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 28": "OD1" <-> "OD2" Residue "g GLU 45": "OE1" <-> "OE2" Residue "g GLU 58": "OE1" <-> "OE2" Residue "g GLU 65": "OE1" <-> "OE2" Residue "g ASP 71": "OD1" <-> "OD2" Residue "g ASP 90": "OD1" <-> "OD2" Residue "g GLU 95": "OE1" <-> "OE2" Residue "g GLU 106": "OE1" <-> "OE2" Residue "g ASP 119": "OD1" <-> "OD2" Residue "g GLU 122": "OE1" <-> "OE2" Residue "g GLU 145": "OE1" <-> "OE2" Residue "r TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 5": "OE1" <-> "OE2" Residue "r GLU 11": "OE1" <-> "OE2" Residue "r PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 28": "OD1" <-> "OD2" Residue "r GLU 45": "OE1" <-> "OE2" Residue "r GLU 58": "OE1" <-> "OE2" Residue "r GLU 65": "OE1" <-> "OE2" Residue "r ASP 71": "OD1" <-> "OD2" Residue "r ASP 90": "OD1" <-> "OD2" Residue "r GLU 95": "OE1" <-> "OE2" Residue "r GLU 106": "OE1" <-> "OE2" Residue "r ASP 119": "OD1" <-> "OD2" Residue "r GLU 122": "OE1" <-> "OE2" Residue "r GLU 145": "OE1" <-> "OE2" Residue "2 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 5": "OE1" <-> "OE2" Residue "2 GLU 11": "OE1" <-> "OE2" Residue "2 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 28": "OD1" <-> "OD2" Residue "2 GLU 45": "OE1" <-> "OE2" Residue "2 GLU 58": "OE1" <-> "OE2" Residue "2 GLU 65": "OE1" <-> "OE2" Residue "2 ASP 71": "OD1" <-> "OD2" Residue "2 ASP 90": "OD1" <-> "OD2" Residue "2 GLU 95": "OE1" <-> "OE2" Residue "2 GLU 106": "OE1" <-> "OE2" Residue "2 ASP 119": "OD1" <-> "OD2" Residue "2 GLU 122": "OE1" <-> "OE2" Residue "2 GLU 145": "OE1" <-> "OE2" Residue "L TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 5": "OE1" <-> "OE2" Residue "L GLU 11": "OE1" <-> "OE2" Residue "L PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 28": "OD1" <-> "OD2" Residue "L GLU 45": "OE1" <-> "OE2" Residue "L GLU 58": "OE1" <-> "OE2" Residue "L GLU 65": "OE1" <-> "OE2" Residue "L ASP 71": "OD1" <-> "OD2" Residue "L ASP 90": "OD1" <-> "OD2" Residue "L GLU 95": "OE1" <-> "OE2" Residue "L GLU 106": "OE1" <-> "OE2" Residue "L ASP 119": "OD1" <-> "OD2" Residue "L GLU 122": "OE1" <-> "OE2" Residue "L GLU 145": "OE1" <-> "OE2" Residue "W TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 5": "OE1" <-> "OE2" Residue "W GLU 11": "OE1" <-> "OE2" Residue "W PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 28": "OD1" <-> "OD2" Residue "W GLU 45": "OE1" <-> "OE2" Residue "W GLU 58": "OE1" <-> "OE2" Residue "W GLU 65": "OE1" <-> "OE2" Residue "W ASP 71": "OD1" <-> "OD2" Residue "W ASP 90": "OD1" <-> "OD2" Residue "W GLU 95": "OE1" <-> "OE2" Residue "W GLU 106": "OE1" <-> "OE2" Residue "W ASP 119": "OD1" <-> "OD2" Residue "W GLU 122": "OE1" <-> "OE2" Residue "W GLU 145": "OE1" <-> "OE2" Residue "h TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 5": "OE1" <-> "OE2" Residue "h GLU 11": "OE1" <-> "OE2" Residue "h PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 28": "OD1" <-> "OD2" Residue "h GLU 45": "OE1" <-> "OE2" Residue "h GLU 58": "OE1" <-> "OE2" Residue "h GLU 65": "OE1" <-> "OE2" Residue "h ASP 71": "OD1" <-> "OD2" Residue "h ASP 90": "OD1" <-> "OD2" Residue "h GLU 95": "OE1" <-> "OE2" Residue "h GLU 106": "OE1" <-> "OE2" Residue "h ASP 119": "OD1" <-> "OD2" Residue "h GLU 122": "OE1" <-> "OE2" Residue "h GLU 145": "OE1" <-> "OE2" Residue "s TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 5": "OE1" <-> "OE2" Residue "s GLU 11": "OE1" <-> "OE2" Residue "s PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 28": "OD1" <-> "OD2" Residue "s GLU 45": "OE1" <-> "OE2" Residue "s GLU 58": "OE1" <-> "OE2" Residue "s GLU 65": "OE1" <-> "OE2" Residue "s ASP 71": "OD1" <-> "OD2" Residue "s ASP 90": "OD1" <-> "OD2" Residue "s GLU 95": "OE1" <-> "OE2" Residue "s GLU 106": "OE1" <-> "OE2" Residue "s ASP 119": "OD1" <-> "OD2" Residue "s GLU 122": "OE1" <-> "OE2" Residue "s GLU 145": "OE1" <-> "OE2" Residue "3 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 5": "OE1" <-> "OE2" Residue "3 GLU 11": "OE1" <-> "OE2" Residue "3 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 28": "OD1" <-> "OD2" Residue "3 GLU 45": "OE1" <-> "OE2" Residue "3 GLU 58": "OE1" <-> "OE2" Residue "3 GLU 65": "OE1" <-> "OE2" Residue "3 ASP 71": "OD1" <-> "OD2" Residue "3 ASP 90": "OD1" <-> "OD2" Residue "3 GLU 95": "OE1" <-> "OE2" Residue "3 GLU 106": "OE1" <-> "OE2" Residue "3 ASP 119": "OD1" <-> "OD2" Residue "3 GLU 122": "OE1" <-> "OE2" Residue "3 GLU 145": "OE1" <-> "OE2" Residue "M TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 5": "OE1" <-> "OE2" Residue "M GLU 11": "OE1" <-> "OE2" Residue "M PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 28": "OD1" <-> "OD2" Residue "M GLU 45": "OE1" <-> "OE2" Residue "M GLU 58": "OE1" <-> "OE2" Residue "M GLU 65": "OE1" <-> "OE2" Residue "M ASP 71": "OD1" <-> "OD2" Residue "M ASP 90": "OD1" <-> "OD2" Residue "M GLU 95": "OE1" <-> "OE2" Residue "M GLU 106": "OE1" <-> "OE2" Residue "M ASP 119": "OD1" <-> "OD2" Residue "M GLU 122": "OE1" <-> "OE2" Residue "M GLU 145": "OE1" <-> "OE2" Residue "X TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 5": "OE1" <-> "OE2" Residue "X GLU 11": "OE1" <-> "OE2" Residue "X PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 28": "OD1" <-> "OD2" Residue "X GLU 45": "OE1" <-> "OE2" Residue "X GLU 58": "OE1" <-> "OE2" Residue "X GLU 65": "OE1" <-> "OE2" Residue "X ASP 71": "OD1" <-> "OD2" Residue "X ASP 90": "OD1" <-> "OD2" Residue "X GLU 95": "OE1" <-> "OE2" Residue "X GLU 106": "OE1" <-> "OE2" Residue "X ASP 119": "OD1" <-> "OD2" Residue "X GLU 122": "OE1" <-> "OE2" Residue "X GLU 145": "OE1" <-> "OE2" Residue "i TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 5": "OE1" <-> "OE2" Residue "i GLU 11": "OE1" <-> "OE2" Residue "i PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 28": "OD1" <-> "OD2" Residue "i GLU 45": "OE1" <-> "OE2" Residue "i GLU 58": "OE1" <-> "OE2" Residue "i GLU 65": "OE1" <-> "OE2" Residue "i ASP 71": "OD1" <-> "OD2" Residue "i ASP 90": "OD1" <-> "OD2" Residue "i GLU 95": "OE1" <-> "OE2" Residue "i GLU 106": "OE1" <-> "OE2" Residue "i ASP 119": "OD1" <-> "OD2" Residue "i GLU 122": "OE1" <-> "OE2" Residue "i GLU 145": "OE1" <-> "OE2" Residue "t TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 5": "OE1" <-> "OE2" Residue "t GLU 11": "OE1" <-> "OE2" Residue "t PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 28": "OD1" <-> "OD2" Residue "t GLU 45": "OE1" <-> "OE2" Residue "t GLU 58": "OE1" <-> "OE2" Residue "t GLU 65": "OE1" <-> "OE2" Residue "t ASP 71": "OD1" <-> "OD2" Residue "t ASP 90": "OD1" <-> "OD2" Residue "t GLU 95": "OE1" <-> "OE2" Residue "t GLU 106": "OE1" <-> "OE2" Residue "t ASP 119": "OD1" <-> "OD2" Residue "t GLU 122": "OE1" <-> "OE2" Residue "t GLU 145": "OE1" <-> "OE2" Residue "4 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 5": "OE1" <-> "OE2" Residue "4 GLU 11": "OE1" <-> "OE2" Residue "4 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 28": "OD1" <-> "OD2" Residue "4 GLU 45": "OE1" <-> "OE2" Residue "4 GLU 58": "OE1" <-> "OE2" Residue "4 GLU 65": "OE1" <-> "OE2" Residue "4 ASP 71": "OD1" <-> "OD2" Residue "4 ASP 90": "OD1" <-> "OD2" Residue "4 GLU 95": "OE1" <-> "OE2" Residue "4 GLU 106": "OE1" <-> "OE2" Residue "4 ASP 119": "OD1" <-> "OD2" Residue "4 GLU 122": "OE1" <-> "OE2" Residue "4 GLU 145": "OE1" <-> "OE2" Residue "N TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 5": "OE1" <-> "OE2" Residue "N GLU 11": "OE1" <-> "OE2" Residue "N PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 28": "OD1" <-> "OD2" Residue "N GLU 45": "OE1" <-> "OE2" Residue "N GLU 58": "OE1" <-> "OE2" Residue "N GLU 65": "OE1" <-> "OE2" Residue "N ASP 71": "OD1" <-> "OD2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N GLU 95": "OE1" <-> "OE2" Residue "N GLU 106": "OE1" <-> "OE2" Residue "N ASP 119": "OD1" <-> "OD2" Residue "N GLU 122": "OE1" <-> "OE2" Residue "N GLU 145": "OE1" <-> "OE2" Residue "Y TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 5": "OE1" <-> "OE2" Residue "Y GLU 11": "OE1" <-> "OE2" Residue "Y PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 28": "OD1" <-> "OD2" Residue "Y GLU 45": "OE1" <-> "OE2" Residue "Y GLU 58": "OE1" <-> "OE2" Residue "Y GLU 65": "OE1" <-> "OE2" Residue "Y ASP 71": "OD1" <-> "OD2" Residue "Y ASP 90": "OD1" <-> "OD2" Residue "Y GLU 95": "OE1" <-> "OE2" Residue "Y GLU 106": "OE1" <-> "OE2" Residue "Y ASP 119": "OD1" <-> "OD2" Residue "Y GLU 122": "OE1" <-> "OE2" Residue "Y GLU 145": "OE1" <-> "OE2" Residue "j TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 5": "OE1" <-> "OE2" Residue "j GLU 11": "OE1" <-> "OE2" Residue "j PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 28": "OD1" <-> "OD2" Residue "j GLU 45": "OE1" <-> "OE2" Residue "j GLU 58": "OE1" <-> "OE2" Residue "j GLU 65": "OE1" <-> "OE2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j ASP 90": "OD1" <-> "OD2" Residue "j GLU 95": "OE1" <-> "OE2" Residue "j GLU 106": "OE1" <-> "OE2" Residue "j ASP 119": "OD1" <-> "OD2" Residue "j GLU 122": "OE1" <-> "OE2" Residue "j GLU 145": "OE1" <-> "OE2" Residue "u TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 5": "OE1" <-> "OE2" Residue "u GLU 11": "OE1" <-> "OE2" Residue "u PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 28": "OD1" <-> "OD2" Residue "u GLU 45": "OE1" <-> "OE2" Residue "u GLU 58": "OE1" <-> "OE2" Residue "u GLU 65": "OE1" <-> "OE2" Residue "u ASP 71": "OD1" <-> "OD2" Residue "u ASP 90": "OD1" <-> "OD2" Residue "u GLU 95": "OE1" <-> "OE2" Residue "u GLU 106": "OE1" <-> "OE2" Residue "u ASP 119": "OD1" <-> "OD2" Residue "u GLU 122": "OE1" <-> "OE2" Residue "u GLU 145": "OE1" <-> "OE2" Residue "5 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 5": "OE1" <-> "OE2" Residue "5 GLU 11": "OE1" <-> "OE2" Residue "5 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 28": "OD1" <-> "OD2" Residue "5 GLU 45": "OE1" <-> "OE2" Residue "5 GLU 58": "OE1" <-> "OE2" Residue "5 GLU 65": "OE1" <-> "OE2" Residue "5 ASP 71": "OD1" <-> "OD2" Residue "5 ASP 90": "OD1" <-> "OD2" Residue "5 GLU 95": "OE1" <-> "OE2" Residue "5 GLU 106": "OE1" <-> "OE2" Residue "5 ASP 119": "OD1" <-> "OD2" Residue "5 GLU 122": "OE1" <-> "OE2" Residue "5 GLU 145": "OE1" <-> "OE2" Residue "O TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 5": "OE1" <-> "OE2" Residue "O GLU 11": "OE1" <-> "OE2" Residue "O PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 28": "OD1" <-> "OD2" Residue "O GLU 45": "OE1" <-> "OE2" Residue "O GLU 58": "OE1" <-> "OE2" Residue "O GLU 65": "OE1" <-> "OE2" Residue "O ASP 71": "OD1" <-> "OD2" Residue "O ASP 90": "OD1" <-> "OD2" Residue "O GLU 95": "OE1" <-> "OE2" Residue "O GLU 106": "OE1" <-> "OE2" Residue "O ASP 119": "OD1" <-> "OD2" Residue "O GLU 122": "OE1" <-> "OE2" Residue "O GLU 145": "OE1" <-> "OE2" Residue "Z TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 5": "OE1" <-> "OE2" Residue "Z GLU 11": "OE1" <-> "OE2" Residue "Z PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 28": "OD1" <-> "OD2" Residue "Z GLU 45": "OE1" <-> "OE2" Residue "Z GLU 58": "OE1" <-> "OE2" Residue "Z GLU 65": "OE1" <-> "OE2" Residue "Z ASP 71": "OD1" <-> "OD2" Residue "Z ASP 90": "OD1" <-> "OD2" Residue "Z GLU 95": "OE1" <-> "OE2" Residue "Z GLU 106": "OE1" <-> "OE2" Residue "Z ASP 119": "OD1" <-> "OD2" Residue "Z GLU 122": "OE1" <-> "OE2" Residue "Z GLU 145": "OE1" <-> "OE2" Residue "k TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 5": "OE1" <-> "OE2" Residue "k GLU 11": "OE1" <-> "OE2" Residue "k PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 28": "OD1" <-> "OD2" Residue "k GLU 45": "OE1" <-> "OE2" Residue "k GLU 58": "OE1" <-> "OE2" Residue "k GLU 65": "OE1" <-> "OE2" Residue "k ASP 71": "OD1" <-> "OD2" Residue "k ASP 90": "OD1" <-> "OD2" Residue "k GLU 95": "OE1" <-> "OE2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "k ASP 119": "OD1" <-> "OD2" Residue "k GLU 122": "OE1" <-> "OE2" Residue "k GLU 145": "OE1" <-> "OE2" Residue "v TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 5": "OE1" <-> "OE2" Residue "v GLU 11": "OE1" <-> "OE2" Residue "v PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 28": "OD1" <-> "OD2" Residue "v GLU 45": "OE1" <-> "OE2" Residue "v GLU 58": "OE1" <-> "OE2" Residue "v GLU 65": "OE1" <-> "OE2" Residue "v ASP 71": "OD1" <-> "OD2" Residue "v ASP 90": "OD1" <-> "OD2" Residue "v GLU 95": "OE1" <-> "OE2" Residue "v GLU 106": "OE1" <-> "OE2" Residue "v ASP 119": "OD1" <-> "OD2" Residue "v GLU 122": "OE1" <-> "OE2" Residue "v GLU 145": "OE1" <-> "OE2" Residue "6 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 5": "OE1" <-> "OE2" Residue "6 GLU 11": "OE1" <-> "OE2" Residue "6 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 28": "OD1" <-> "OD2" Residue "6 GLU 45": "OE1" <-> "OE2" Residue "6 GLU 58": "OE1" <-> "OE2" Residue "6 GLU 65": "OE1" <-> "OE2" Residue "6 ASP 71": "OD1" <-> "OD2" Residue "6 ASP 90": "OD1" <-> "OD2" Residue "6 GLU 95": "OE1" <-> "OE2" Residue "6 GLU 106": "OE1" <-> "OE2" Residue "6 ASP 119": "OD1" <-> "OD2" Residue "6 GLU 122": "OE1" <-> "OE2" Residue "6 GLU 145": "OE1" <-> "OE2" Residue "P TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 5": "OE1" <-> "OE2" Residue "P GLU 11": "OE1" <-> "OE2" Residue "P PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 28": "OD1" <-> "OD2" Residue "P GLU 45": "OE1" <-> "OE2" Residue "P GLU 58": "OE1" <-> "OE2" Residue "P GLU 65": "OE1" <-> "OE2" Residue "P ASP 71": "OD1" <-> "OD2" Residue "P ASP 90": "OD1" <-> "OD2" Residue "P GLU 95": "OE1" <-> "OE2" Residue "P GLU 106": "OE1" <-> "OE2" Residue "P ASP 119": "OD1" <-> "OD2" Residue "P GLU 122": "OE1" <-> "OE2" Residue "P GLU 145": "OE1" <-> "OE2" Residue "a TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 5": "OE1" <-> "OE2" Residue "a GLU 11": "OE1" <-> "OE2" Residue "a PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 28": "OD1" <-> "OD2" Residue "a GLU 45": "OE1" <-> "OE2" Residue "a GLU 58": "OE1" <-> "OE2" Residue "a GLU 65": "OE1" <-> "OE2" Residue "a ASP 71": "OD1" <-> "OD2" Residue "a ASP 90": "OD1" <-> "OD2" Residue "a GLU 95": "OE1" <-> "OE2" Residue "a GLU 106": "OE1" <-> "OE2" Residue "a ASP 119": "OD1" <-> "OD2" Residue "a GLU 122": "OE1" <-> "OE2" Residue "a GLU 145": "OE1" <-> "OE2" Residue "l TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 5": "OE1" <-> "OE2" Residue "l GLU 11": "OE1" <-> "OE2" Residue "l PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 28": "OD1" <-> "OD2" Residue "l GLU 45": "OE1" <-> "OE2" Residue "l GLU 58": "OE1" <-> "OE2" Residue "l GLU 65": "OE1" <-> "OE2" Residue "l ASP 71": "OD1" <-> "OD2" Residue "l ASP 90": "OD1" <-> "OD2" Residue "l GLU 95": "OE1" <-> "OE2" Residue "l GLU 106": "OE1" <-> "OE2" Residue "l ASP 119": "OD1" <-> "OD2" Residue "l GLU 122": "OE1" <-> "OE2" Residue "l GLU 145": "OE1" <-> "OE2" Residue "w TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 5": "OE1" <-> "OE2" Residue "w GLU 11": "OE1" <-> "OE2" Residue "w PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 28": "OD1" <-> "OD2" Residue "w GLU 45": "OE1" <-> "OE2" Residue "w GLU 58": "OE1" <-> "OE2" Residue "w GLU 65": "OE1" <-> "OE2" Residue "w ASP 71": "OD1" <-> "OD2" Residue "w ASP 90": "OD1" <-> "OD2" Residue "w GLU 95": "OE1" <-> "OE2" Residue "w GLU 106": "OE1" <-> "OE2" Residue "w ASP 119": "OD1" <-> "OD2" Residue "w GLU 122": "OE1" <-> "OE2" Residue "w GLU 145": "OE1" <-> "OE2" Residue "7 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 5": "OE1" <-> "OE2" Residue "7 GLU 11": "OE1" <-> "OE2" Residue "7 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 28": "OD1" <-> "OD2" Residue "7 GLU 45": "OE1" <-> "OE2" Residue "7 GLU 58": "OE1" <-> "OE2" Residue "7 GLU 65": "OE1" <-> "OE2" Residue "7 ASP 71": "OD1" <-> "OD2" Residue "7 ASP 90": "OD1" <-> "OD2" Residue "7 GLU 95": "OE1" <-> "OE2" Residue "7 GLU 106": "OE1" <-> "OE2" Residue "7 ASP 119": "OD1" <-> "OD2" Residue "7 GLU 122": "OE1" <-> "OE2" Residue "7 GLU 145": "OE1" <-> "OE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 70620 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "B" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "C" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "D" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "E" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "F" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "Q" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "b" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "m" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "x" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "G" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "R" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "c" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "n" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "y" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "H" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "S" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "d" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "o" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "z" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "I" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "T" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "e" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "p" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "0" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "J" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "U" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "f" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "q" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "1" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "K" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "V" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "g" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "r" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "2" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "L" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "W" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "h" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "s" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "3" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "M" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "X" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "i" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "t" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "4" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "N" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "Y" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "j" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "u" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "5" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "O" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "Z" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "k" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "v" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "6" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "P" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "a" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "l" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "w" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Chain: "7" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 149} Time building chain proxies: 26.69, per 1000 atoms: 0.38 Number of scatterers: 70620 At special positions: 0 Unit cell: (177.02, 174.9, 172.78, 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 180 16.00 O 13140 8.00 N 12600 7.00 C 44700 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: 20.56 Conformation dependent library (CDL) restraints added in 10.0 seconds 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16680 Finding SS restraints... Secondary structure from input PDB file: 420 helices and 120 sheets defined 55.8% alpha, 19.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.91 Creating SS restraints... Processing helix chain 'A' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG A 29 " --> pdb=" O ALA A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 46 No H-bonds generated for 'chain 'A' and resid 44 through 46' Processing helix chain 'A' and resid 55 through 57 No H-bonds generated for 'chain 'A' and resid 55 through 57' Processing helix chain 'A' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA A 62 " --> pdb=" O GLU A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 108 Processing helix chain 'A' and resid 120 through 127 Processing helix chain 'A' and resid 135 through 154 Processing helix chain 'B' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG B 29 " --> pdb=" O ALA B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 46 No H-bonds generated for 'chain 'B' and resid 44 through 46' Processing helix chain 'B' and resid 55 through 57 No H-bonds generated for 'chain 'B' and resid 55 through 57' Processing helix chain 'B' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA B 62 " --> pdb=" O GLU B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 108 Processing helix chain 'B' and resid 120 through 127 Processing helix chain 'B' and resid 135 through 154 Processing helix chain 'C' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 46 No H-bonds generated for 'chain 'C' and resid 44 through 46' Processing helix chain 'C' and resid 55 through 57 No H-bonds generated for 'chain 'C' and resid 55 through 57' Processing helix chain 'C' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA C 62 " --> pdb=" O GLU C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 108 Processing helix chain 'C' and resid 120 through 127 Processing helix chain 'C' and resid 135 through 154 Processing helix chain 'D' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG D 29 " --> pdb=" O ALA D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 46 No H-bonds generated for 'chain 'D' and resid 44 through 46' Processing helix chain 'D' and resid 55 through 57 No H-bonds generated for 'chain 'D' and resid 55 through 57' Processing helix chain 'D' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 108 Processing helix chain 'D' and resid 120 through 127 Processing helix chain 'D' and resid 135 through 154 Processing helix chain 'E' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG E 29 " --> pdb=" O ALA E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 46 No H-bonds generated for 'chain 'E' and resid 44 through 46' Processing helix chain 'E' and resid 55 through 57 No H-bonds generated for 'chain 'E' and resid 55 through 57' Processing helix chain 'E' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA E 62 " --> pdb=" O GLU E 58 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 108 Processing helix chain 'E' and resid 120 through 127 Processing helix chain 'E' and resid 135 through 154 Processing helix chain 'F' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 46 No H-bonds generated for 'chain 'F' and resid 44 through 46' Processing helix chain 'F' and resid 55 through 57 No H-bonds generated for 'chain 'F' and resid 55 through 57' Processing helix chain 'F' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 87 through 108 Processing helix chain 'F' and resid 120 through 127 Processing helix chain 'F' and resid 135 through 154 Processing helix chain 'Q' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG Q 29 " --> pdb=" O ALA Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 46 No H-bonds generated for 'chain 'Q' and resid 44 through 46' Processing helix chain 'Q' and resid 55 through 57 No H-bonds generated for 'chain 'Q' and resid 55 through 57' Processing helix chain 'Q' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA Q 62 " --> pdb=" O GLU Q 58 " (cutoff:3.500A) Processing helix chain 'Q' and resid 87 through 108 Processing helix chain 'Q' and resid 120 through 127 Processing helix chain 'Q' and resid 135 through 154 Processing helix chain 'b' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG b 29 " --> pdb=" O ALA b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 44 through 46 No H-bonds generated for 'chain 'b' and resid 44 through 46' Processing helix chain 'b' and resid 55 through 57 No H-bonds generated for 'chain 'b' and resid 55 through 57' Processing helix chain 'b' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA b 62 " --> pdb=" O GLU b 58 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 108 Processing helix chain 'b' and resid 120 through 127 Processing helix chain 'b' and resid 135 through 154 Processing helix chain 'm' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG m 29 " --> pdb=" O ALA m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 44 through 46 No H-bonds generated for 'chain 'm' and resid 44 through 46' Processing helix chain 'm' and resid 55 through 57 No H-bonds generated for 'chain 'm' and resid 55 through 57' Processing helix chain 'm' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 108 Processing helix chain 'm' and resid 120 through 127 Processing helix chain 'm' and resid 135 through 154 Processing helix chain 'x' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG x 29 " --> pdb=" O ALA x 25 " (cutoff:3.500A) Processing helix chain 'x' and resid 44 through 46 No H-bonds generated for 'chain 'x' and resid 44 through 46' Processing helix chain 'x' and resid 55 through 57 No H-bonds generated for 'chain 'x' and resid 55 through 57' Processing helix chain 'x' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA x 62 " --> pdb=" O GLU x 58 " (cutoff:3.500A) Processing helix chain 'x' and resid 87 through 108 Processing helix chain 'x' and resid 120 through 127 Processing helix chain 'x' and resid 135 through 154 Processing helix chain 'G' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG G 29 " --> pdb=" O ALA G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 44 through 46 No H-bonds generated for 'chain 'G' and resid 44 through 46' Processing helix chain 'G' and resid 55 through 57 No H-bonds generated for 'chain 'G' and resid 55 through 57' Processing helix chain 'G' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA G 62 " --> pdb=" O GLU G 58 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 108 Processing helix chain 'G' and resid 120 through 127 Processing helix chain 'G' and resid 135 through 154 Processing helix chain 'R' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG R 29 " --> pdb=" O ALA R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 46 No H-bonds generated for 'chain 'R' and resid 44 through 46' Processing helix chain 'R' and resid 55 through 57 No H-bonds generated for 'chain 'R' and resid 55 through 57' Processing helix chain 'R' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) Processing helix chain 'R' and resid 87 through 108 Processing helix chain 'R' and resid 120 through 127 Processing helix chain 'R' and resid 135 through 154 Processing helix chain 'c' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG c 29 " --> pdb=" O ALA c 25 " (cutoff:3.500A) Processing helix chain 'c' and resid 44 through 46 No H-bonds generated for 'chain 'c' and resid 44 through 46' Processing helix chain 'c' and resid 55 through 57 No H-bonds generated for 'chain 'c' and resid 55 through 57' Processing helix chain 'c' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA c 62 " --> pdb=" O GLU c 58 " (cutoff:3.500A) Processing helix chain 'c' and resid 87 through 108 Processing helix chain 'c' and resid 120 through 127 Processing helix chain 'c' and resid 135 through 154 Processing helix chain 'n' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG n 29 " --> pdb=" O ALA n 25 " (cutoff:3.500A) Processing helix chain 'n' and resid 44 through 46 No H-bonds generated for 'chain 'n' and resid 44 through 46' Processing helix chain 'n' and resid 55 through 57 No H-bonds generated for 'chain 'n' and resid 55 through 57' Processing helix chain 'n' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA n 62 " --> pdb=" O GLU n 58 " (cutoff:3.500A) Processing helix chain 'n' and resid 87 through 108 Processing helix chain 'n' and resid 120 through 127 Processing helix chain 'n' and resid 135 through 154 Processing helix chain 'y' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG y 29 " --> pdb=" O ALA y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 44 through 46 No H-bonds generated for 'chain 'y' and resid 44 through 46' Processing helix chain 'y' and resid 55 through 57 No H-bonds generated for 'chain 'y' and resid 55 through 57' Processing helix chain 'y' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA y 62 " --> pdb=" O GLU y 58 " (cutoff:3.500A) Processing helix chain 'y' and resid 87 through 108 Processing helix chain 'y' and resid 120 through 127 Processing helix chain 'y' and resid 135 through 154 Processing helix chain 'H' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG H 29 " --> pdb=" O ALA H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 46 No H-bonds generated for 'chain 'H' and resid 44 through 46' Processing helix chain 'H' and resid 55 through 57 No H-bonds generated for 'chain 'H' and resid 55 through 57' Processing helix chain 'H' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA H 62 " --> pdb=" O GLU H 58 " (cutoff:3.500A) Processing helix chain 'H' and resid 87 through 108 Processing helix chain 'H' and resid 120 through 127 Processing helix chain 'H' and resid 135 through 154 Processing helix chain 'S' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG S 29 " --> pdb=" O ALA S 25 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 46 No H-bonds generated for 'chain 'S' and resid 44 through 46' Processing helix chain 'S' and resid 55 through 57 No H-bonds generated for 'chain 'S' and resid 55 through 57' Processing helix chain 'S' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA S 62 " --> pdb=" O GLU S 58 " (cutoff:3.500A) Processing helix chain 'S' and resid 87 through 108 Processing helix chain 'S' and resid 120 through 127 Processing helix chain 'S' and resid 135 through 154 Processing helix chain 'd' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG d 29 " --> pdb=" O ALA d 25 " (cutoff:3.500A) Processing helix chain 'd' and resid 44 through 46 No H-bonds generated for 'chain 'd' and resid 44 through 46' Processing helix chain 'd' and resid 55 through 57 No H-bonds generated for 'chain 'd' and resid 55 through 57' Processing helix chain 'd' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA d 62 " --> pdb=" O GLU d 58 " (cutoff:3.500A) Processing helix chain 'd' and resid 87 through 108 Processing helix chain 'd' and resid 120 through 127 Processing helix chain 'd' and resid 135 through 154 Processing helix chain 'o' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG o 29 " --> pdb=" O ALA o 25 " (cutoff:3.500A) Processing helix chain 'o' and resid 44 through 46 No H-bonds generated for 'chain 'o' and resid 44 through 46' Processing helix chain 'o' and resid 55 through 57 No H-bonds generated for 'chain 'o' and resid 55 through 57' Processing helix chain 'o' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA o 62 " --> pdb=" O GLU o 58 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 108 Processing helix chain 'o' and resid 120 through 127 Processing helix chain 'o' and resid 135 through 154 Processing helix chain 'z' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG z 29 " --> pdb=" O ALA z 25 " (cutoff:3.500A) Processing helix chain 'z' and resid 44 through 46 No H-bonds generated for 'chain 'z' and resid 44 through 46' Processing helix chain 'z' and resid 55 through 57 No H-bonds generated for 'chain 'z' and resid 55 through 57' Processing helix chain 'z' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA z 62 " --> pdb=" O GLU z 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 87 through 108 Processing helix chain 'z' and resid 120 through 127 Processing helix chain 'z' and resid 135 through 154 Processing helix chain 'I' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG I 29 " --> pdb=" O ALA I 25 " (cutoff:3.500A) Processing helix chain 'I' and resid 44 through 46 No H-bonds generated for 'chain 'I' and resid 44 through 46' Processing helix chain 'I' and resid 55 through 57 No H-bonds generated for 'chain 'I' and resid 55 through 57' Processing helix chain 'I' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA I 62 " --> pdb=" O GLU I 58 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 108 Processing helix chain 'I' and resid 120 through 127 Processing helix chain 'I' and resid 135 through 154 Processing helix chain 'T' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG T 29 " --> pdb=" O ALA T 25 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 46 No H-bonds generated for 'chain 'T' and resid 44 through 46' Processing helix chain 'T' and resid 55 through 57 No H-bonds generated for 'chain 'T' and resid 55 through 57' Processing helix chain 'T' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA T 62 " --> pdb=" O GLU T 58 " (cutoff:3.500A) Processing helix chain 'T' and resid 87 through 108 Processing helix chain 'T' and resid 120 through 127 Processing helix chain 'T' and resid 135 through 154 Processing helix chain 'e' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG e 29 " --> pdb=" O ALA e 25 " (cutoff:3.500A) Processing helix chain 'e' and resid 44 through 46 No H-bonds generated for 'chain 'e' and resid 44 through 46' Processing helix chain 'e' and resid 55 through 57 No H-bonds generated for 'chain 'e' and resid 55 through 57' Processing helix chain 'e' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA e 62 " --> pdb=" O GLU e 58 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 108 Processing helix chain 'e' and resid 120 through 127 Processing helix chain 'e' and resid 135 through 154 Processing helix chain 'p' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG p 29 " --> pdb=" O ALA p 25 " (cutoff:3.500A) Processing helix chain 'p' and resid 44 through 46 No H-bonds generated for 'chain 'p' and resid 44 through 46' Processing helix chain 'p' and resid 55 through 57 No H-bonds generated for 'chain 'p' and resid 55 through 57' Processing helix chain 'p' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA p 62 " --> pdb=" O GLU p 58 " (cutoff:3.500A) Processing helix chain 'p' and resid 87 through 108 Processing helix chain 'p' and resid 120 through 127 Processing helix chain 'p' and resid 135 through 154 Processing helix chain '0' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 0 29 " --> pdb=" O ALA 0 25 " (cutoff:3.500A) Processing helix chain '0' and resid 44 through 46 No H-bonds generated for 'chain '0' and resid 44 through 46' Processing helix chain '0' and resid 55 through 57 No H-bonds generated for 'chain '0' and resid 55 through 57' Processing helix chain '0' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 0 62 " --> pdb=" O GLU 0 58 " (cutoff:3.500A) Processing helix chain '0' and resid 87 through 108 Processing helix chain '0' and resid 120 through 127 Processing helix chain '0' and resid 135 through 154 Processing helix chain 'J' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 46 No H-bonds generated for 'chain 'J' and resid 44 through 46' Processing helix chain 'J' and resid 55 through 57 No H-bonds generated for 'chain 'J' and resid 55 through 57' Processing helix chain 'J' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA J 62 " --> pdb=" O GLU J 58 " (cutoff:3.500A) Processing helix chain 'J' and resid 87 through 108 Processing helix chain 'J' and resid 120 through 127 Processing helix chain 'J' and resid 135 through 154 Processing helix chain 'U' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG U 29 " --> pdb=" O ALA U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 44 through 46 No H-bonds generated for 'chain 'U' and resid 44 through 46' Processing helix chain 'U' and resid 55 through 57 No H-bonds generated for 'chain 'U' and resid 55 through 57' Processing helix chain 'U' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA U 62 " --> pdb=" O GLU U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 87 through 108 Processing helix chain 'U' and resid 120 through 127 Processing helix chain 'U' and resid 135 through 154 Processing helix chain 'f' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG f 29 " --> pdb=" O ALA f 25 " (cutoff:3.500A) Processing helix chain 'f' and resid 44 through 46 No H-bonds generated for 'chain 'f' and resid 44 through 46' Processing helix chain 'f' and resid 55 through 57 No H-bonds generated for 'chain 'f' and resid 55 through 57' Processing helix chain 'f' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA f 62 " --> pdb=" O GLU f 58 " (cutoff:3.500A) Processing helix chain 'f' and resid 87 through 108 Processing helix chain 'f' and resid 120 through 127 Processing helix chain 'f' and resid 135 through 154 Processing helix chain 'q' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG q 29 " --> pdb=" O ALA q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 44 through 46 No H-bonds generated for 'chain 'q' and resid 44 through 46' Processing helix chain 'q' and resid 55 through 57 No H-bonds generated for 'chain 'q' and resid 55 through 57' Processing helix chain 'q' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA q 62 " --> pdb=" O GLU q 58 " (cutoff:3.500A) Processing helix chain 'q' and resid 87 through 108 Processing helix chain 'q' and resid 120 through 127 Processing helix chain 'q' and resid 135 through 154 Processing helix chain '1' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 1 29 " --> pdb=" O ALA 1 25 " (cutoff:3.500A) Processing helix chain '1' and resid 44 through 46 No H-bonds generated for 'chain '1' and resid 44 through 46' Processing helix chain '1' and resid 55 through 57 No H-bonds generated for 'chain '1' and resid 55 through 57' Processing helix chain '1' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 1 62 " --> pdb=" O GLU 1 58 " (cutoff:3.500A) Processing helix chain '1' and resid 87 through 108 Processing helix chain '1' and resid 120 through 127 Processing helix chain '1' and resid 135 through 154 Processing helix chain 'K' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG K 29 " --> pdb=" O ALA K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 44 through 46 No H-bonds generated for 'chain 'K' and resid 44 through 46' Processing helix chain 'K' and resid 55 through 57 No H-bonds generated for 'chain 'K' and resid 55 through 57' Processing helix chain 'K' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA K 62 " --> pdb=" O GLU K 58 " (cutoff:3.500A) Processing helix chain 'K' and resid 87 through 108 Processing helix chain 'K' and resid 120 through 127 Processing helix chain 'K' and resid 135 through 154 Processing helix chain 'V' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG V 29 " --> pdb=" O ALA V 25 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 46 No H-bonds generated for 'chain 'V' and resid 44 through 46' Processing helix chain 'V' and resid 55 through 57 No H-bonds generated for 'chain 'V' and resid 55 through 57' Processing helix chain 'V' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA V 62 " --> pdb=" O GLU V 58 " (cutoff:3.500A) Processing helix chain 'V' and resid 87 through 108 Processing helix chain 'V' and resid 120 through 127 Processing helix chain 'V' and resid 135 through 154 Processing helix chain 'g' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG g 29 " --> pdb=" O ALA g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 44 through 46 No H-bonds generated for 'chain 'g' and resid 44 through 46' Processing helix chain 'g' and resid 55 through 57 No H-bonds generated for 'chain 'g' and resid 55 through 57' Processing helix chain 'g' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA g 62 " --> pdb=" O GLU g 58 " (cutoff:3.500A) Processing helix chain 'g' and resid 87 through 108 Processing helix chain 'g' and resid 120 through 127 Processing helix chain 'g' and resid 135 through 154 Processing helix chain 'r' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG r 29 " --> pdb=" O ALA r 25 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 46 No H-bonds generated for 'chain 'r' and resid 44 through 46' Processing helix chain 'r' and resid 55 through 57 No H-bonds generated for 'chain 'r' and resid 55 through 57' Processing helix chain 'r' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA r 62 " --> pdb=" O GLU r 58 " (cutoff:3.500A) Processing helix chain 'r' and resid 87 through 108 Processing helix chain 'r' and resid 120 through 127 Processing helix chain 'r' and resid 135 through 154 Processing helix chain '2' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 2 29 " --> pdb=" O ALA 2 25 " (cutoff:3.500A) Processing helix chain '2' and resid 44 through 46 No H-bonds generated for 'chain '2' and resid 44 through 46' Processing helix chain '2' and resid 55 through 57 No H-bonds generated for 'chain '2' and resid 55 through 57' Processing helix chain '2' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 2 62 " --> pdb=" O GLU 2 58 " (cutoff:3.500A) Processing helix chain '2' and resid 87 through 108 Processing helix chain '2' and resid 120 through 127 Processing helix chain '2' and resid 135 through 154 Processing helix chain 'L' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 44 through 46 No H-bonds generated for 'chain 'L' and resid 44 through 46' Processing helix chain 'L' and resid 55 through 57 No H-bonds generated for 'chain 'L' and resid 55 through 57' Processing helix chain 'L' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA L 62 " --> pdb=" O GLU L 58 " (cutoff:3.500A) Processing helix chain 'L' and resid 87 through 108 Processing helix chain 'L' and resid 120 through 127 Processing helix chain 'L' and resid 135 through 154 Processing helix chain 'W' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG W 29 " --> pdb=" O ALA W 25 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 46 No H-bonds generated for 'chain 'W' and resid 44 through 46' Processing helix chain 'W' and resid 55 through 57 No H-bonds generated for 'chain 'W' and resid 55 through 57' Processing helix chain 'W' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA W 62 " --> pdb=" O GLU W 58 " (cutoff:3.500A) Processing helix chain 'W' and resid 87 through 108 Processing helix chain 'W' and resid 120 through 127 Processing helix chain 'W' and resid 135 through 154 Processing helix chain 'h' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG h 29 " --> pdb=" O ALA h 25 " (cutoff:3.500A) Processing helix chain 'h' and resid 44 through 46 No H-bonds generated for 'chain 'h' and resid 44 through 46' Processing helix chain 'h' and resid 55 through 57 No H-bonds generated for 'chain 'h' and resid 55 through 57' Processing helix chain 'h' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA h 62 " --> pdb=" O GLU h 58 " (cutoff:3.500A) Processing helix chain 'h' and resid 87 through 108 Processing helix chain 'h' and resid 120 through 127 Processing helix chain 'h' and resid 135 through 154 Processing helix chain 's' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG s 29 " --> pdb=" O ALA s 25 " (cutoff:3.500A) Processing helix chain 's' and resid 44 through 46 No H-bonds generated for 'chain 's' and resid 44 through 46' Processing helix chain 's' and resid 55 through 57 No H-bonds generated for 'chain 's' and resid 55 through 57' Processing helix chain 's' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA s 62 " --> pdb=" O GLU s 58 " (cutoff:3.500A) Processing helix chain 's' and resid 87 through 108 Processing helix chain 's' and resid 120 through 127 Processing helix chain 's' and resid 135 through 154 Processing helix chain '3' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 3 29 " --> pdb=" O ALA 3 25 " (cutoff:3.500A) Processing helix chain '3' and resid 44 through 46 No H-bonds generated for 'chain '3' and resid 44 through 46' Processing helix chain '3' and resid 55 through 57 No H-bonds generated for 'chain '3' and resid 55 through 57' Processing helix chain '3' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 3 62 " --> pdb=" O GLU 3 58 " (cutoff:3.500A) Processing helix chain '3' and resid 87 through 108 Processing helix chain '3' and resid 120 through 127 Processing helix chain '3' and resid 135 through 154 Processing helix chain 'M' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG M 29 " --> pdb=" O ALA M 25 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 46 No H-bonds generated for 'chain 'M' and resid 44 through 46' Processing helix chain 'M' and resid 55 through 57 No H-bonds generated for 'chain 'M' and resid 55 through 57' Processing helix chain 'M' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA M 62 " --> pdb=" O GLU M 58 " (cutoff:3.500A) Processing helix chain 'M' and resid 87 through 108 Processing helix chain 'M' and resid 120 through 127 Processing helix chain 'M' and resid 135 through 154 Processing helix chain 'X' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG X 29 " --> pdb=" O ALA X 25 " (cutoff:3.500A) Processing helix chain 'X' and resid 44 through 46 No H-bonds generated for 'chain 'X' and resid 44 through 46' Processing helix chain 'X' and resid 55 through 57 No H-bonds generated for 'chain 'X' and resid 55 through 57' Processing helix chain 'X' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA X 62 " --> pdb=" O GLU X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 87 through 108 Processing helix chain 'X' and resid 120 through 127 Processing helix chain 'X' and resid 135 through 154 Processing helix chain 'i' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG i 29 " --> pdb=" O ALA i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 44 through 46 No H-bonds generated for 'chain 'i' and resid 44 through 46' Processing helix chain 'i' and resid 55 through 57 No H-bonds generated for 'chain 'i' and resid 55 through 57' Processing helix chain 'i' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA i 62 " --> pdb=" O GLU i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 87 through 108 Processing helix chain 'i' and resid 120 through 127 Processing helix chain 'i' and resid 135 through 154 Processing helix chain 't' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG t 29 " --> pdb=" O ALA t 25 " (cutoff:3.500A) Processing helix chain 't' and resid 44 through 46 No H-bonds generated for 'chain 't' and resid 44 through 46' Processing helix chain 't' and resid 55 through 57 No H-bonds generated for 'chain 't' and resid 55 through 57' Processing helix chain 't' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA t 62 " --> pdb=" O GLU t 58 " (cutoff:3.500A) Processing helix chain 't' and resid 87 through 108 Processing helix chain 't' and resid 120 through 127 Processing helix chain 't' and resid 135 through 154 Processing helix chain '4' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG 4 29 " --> pdb=" O ALA 4 25 " (cutoff:3.500A) Processing helix chain '4' and resid 44 through 46 No H-bonds generated for 'chain '4' and resid 44 through 46' Processing helix chain '4' and resid 55 through 57 No H-bonds generated for 'chain '4' and resid 55 through 57' Processing helix chain '4' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 4 62 " --> pdb=" O GLU 4 58 " (cutoff:3.500A) Processing helix chain '4' and resid 87 through 108 Processing helix chain '4' and resid 120 through 127 Processing helix chain '4' and resid 135 through 154 Processing helix chain 'N' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG N 29 " --> pdb=" O ALA N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 46 No H-bonds generated for 'chain 'N' and resid 44 through 46' Processing helix chain 'N' and resid 55 through 57 No H-bonds generated for 'chain 'N' and resid 55 through 57' Processing helix chain 'N' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA N 62 " --> pdb=" O GLU N 58 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 108 Processing helix chain 'N' and resid 120 through 127 Processing helix chain 'N' and resid 135 through 154 Processing helix chain 'Y' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG Y 29 " --> pdb=" O ALA Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 44 through 46 No H-bonds generated for 'chain 'Y' and resid 44 through 46' Processing helix chain 'Y' and resid 55 through 57 No H-bonds generated for 'chain 'Y' and resid 55 through 57' Processing helix chain 'Y' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA Y 62 " --> pdb=" O GLU Y 58 " (cutoff:3.500A) Processing helix chain 'Y' and resid 87 through 108 Processing helix chain 'Y' and resid 120 through 127 Processing helix chain 'Y' and resid 135 through 154 Processing helix chain 'j' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 44 through 46 No H-bonds generated for 'chain 'j' and resid 44 through 46' Processing helix chain 'j' and resid 55 through 57 No H-bonds generated for 'chain 'j' and resid 55 through 57' Processing helix chain 'j' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA j 62 " --> pdb=" O GLU j 58 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 108 Processing helix chain 'j' and resid 120 through 127 Processing helix chain 'j' and resid 135 through 154 Processing helix chain 'u' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG u 29 " --> pdb=" O ALA u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 44 through 46 No H-bonds generated for 'chain 'u' and resid 44 through 46' Processing helix chain 'u' and resid 55 through 57 No H-bonds generated for 'chain 'u' and resid 55 through 57' Processing helix chain 'u' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA u 62 " --> pdb=" O GLU u 58 " (cutoff:3.500A) Processing helix chain 'u' and resid 87 through 108 Processing helix chain 'u' and resid 120 through 127 Processing helix chain 'u' and resid 135 through 154 Processing helix chain '5' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG 5 29 " --> pdb=" O ALA 5 25 " (cutoff:3.500A) Processing helix chain '5' and resid 44 through 46 No H-bonds generated for 'chain '5' and resid 44 through 46' Processing helix chain '5' and resid 55 through 57 No H-bonds generated for 'chain '5' and resid 55 through 57' Processing helix chain '5' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA 5 62 " --> pdb=" O GLU 5 58 " (cutoff:3.500A) Processing helix chain '5' and resid 87 through 108 Processing helix chain '5' and resid 120 through 127 Processing helix chain '5' and resid 135 through 154 Processing helix chain 'O' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG O 29 " --> pdb=" O ALA O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 46 No H-bonds generated for 'chain 'O' and resid 44 through 46' Processing helix chain 'O' and resid 55 through 57 No H-bonds generated for 'chain 'O' and resid 55 through 57' Processing helix chain 'O' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA O 62 " --> pdb=" O GLU O 58 " (cutoff:3.500A) Processing helix chain 'O' and resid 87 through 108 Processing helix chain 'O' and resid 120 through 127 Processing helix chain 'O' and resid 135 through 154 Processing helix chain 'Z' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG Z 29 " --> pdb=" O ALA Z 25 " (cutoff:3.500A) Processing helix chain 'Z' and resid 44 through 46 No H-bonds generated for 'chain 'Z' and resid 44 through 46' Processing helix chain 'Z' and resid 55 through 57 No H-bonds generated for 'chain 'Z' and resid 55 through 57' Processing helix chain 'Z' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA Z 62 " --> pdb=" O GLU Z 58 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 108 Processing helix chain 'Z' and resid 120 through 127 Processing helix chain 'Z' and resid 135 through 154 Processing helix chain 'k' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG k 29 " --> pdb=" O ALA k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 44 through 46 No H-bonds generated for 'chain 'k' and resid 44 through 46' Processing helix chain 'k' and resid 55 through 57 No H-bonds generated for 'chain 'k' and resid 55 through 57' Processing helix chain 'k' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA k 62 " --> pdb=" O GLU k 58 " (cutoff:3.500A) Processing helix chain 'k' and resid 87 through 108 Processing helix chain 'k' and resid 120 through 127 Processing helix chain 'k' and resid 135 through 154 Processing helix chain 'v' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG v 29 " --> pdb=" O ALA v 25 " (cutoff:3.500A) Processing helix chain 'v' and resid 44 through 46 No H-bonds generated for 'chain 'v' and resid 44 through 46' Processing helix chain 'v' and resid 55 through 57 No H-bonds generated for 'chain 'v' and resid 55 through 57' Processing helix chain 'v' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA v 62 " --> pdb=" O GLU v 58 " (cutoff:3.500A) Processing helix chain 'v' and resid 87 through 108 Processing helix chain 'v' and resid 120 through 127 Processing helix chain 'v' and resid 135 through 154 Processing helix chain '6' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG 6 29 " --> pdb=" O ALA 6 25 " (cutoff:3.500A) Processing helix chain '6' and resid 44 through 46 No H-bonds generated for 'chain '6' and resid 44 through 46' Processing helix chain '6' and resid 55 through 57 No H-bonds generated for 'chain '6' and resid 55 through 57' Processing helix chain '6' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 6 62 " --> pdb=" O GLU 6 58 " (cutoff:3.500A) Processing helix chain '6' and resid 87 through 108 Processing helix chain '6' and resid 120 through 127 Processing helix chain '6' and resid 135 through 154 Processing helix chain 'P' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG P 29 " --> pdb=" O ALA P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 46 No H-bonds generated for 'chain 'P' and resid 44 through 46' Processing helix chain 'P' and resid 55 through 57 No H-bonds generated for 'chain 'P' and resid 55 through 57' Processing helix chain 'P' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA P 62 " --> pdb=" O GLU P 58 " (cutoff:3.500A) Processing helix chain 'P' and resid 87 through 108 Processing helix chain 'P' and resid 120 through 127 Processing helix chain 'P' and resid 135 through 154 Processing helix chain 'a' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG a 29 " --> pdb=" O ALA a 25 " (cutoff:3.500A) Processing helix chain 'a' and resid 44 through 46 No H-bonds generated for 'chain 'a' and resid 44 through 46' Processing helix chain 'a' and resid 55 through 57 No H-bonds generated for 'chain 'a' and resid 55 through 57' Processing helix chain 'a' and resid 58 through 68 removed outlier: 3.563A pdb=" N ALA a 62 " --> pdb=" O GLU a 58 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 108 Processing helix chain 'a' and resid 120 through 127 Processing helix chain 'a' and resid 135 through 154 Processing helix chain 'l' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) Processing helix chain 'l' and resid 44 through 46 No H-bonds generated for 'chain 'l' and resid 44 through 46' Processing helix chain 'l' and resid 55 through 57 No H-bonds generated for 'chain 'l' and resid 55 through 57' Processing helix chain 'l' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA l 62 " --> pdb=" O GLU l 58 " (cutoff:3.500A) Processing helix chain 'l' and resid 87 through 108 Processing helix chain 'l' and resid 120 through 127 Processing helix chain 'l' and resid 135 through 154 Processing helix chain 'w' and resid 23 through 41 removed outlier: 4.250A pdb=" N ARG w 29 " --> pdb=" O ALA w 25 " (cutoff:3.500A) Processing helix chain 'w' and resid 44 through 46 No H-bonds generated for 'chain 'w' and resid 44 through 46' Processing helix chain 'w' and resid 55 through 57 No H-bonds generated for 'chain 'w' and resid 55 through 57' Processing helix chain 'w' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA w 62 " --> pdb=" O GLU w 58 " (cutoff:3.500A) Processing helix chain 'w' and resid 87 through 108 Processing helix chain 'w' and resid 120 through 127 Processing helix chain 'w' and resid 135 through 154 Processing helix chain '7' and resid 23 through 41 removed outlier: 4.249A pdb=" N ARG 7 29 " --> pdb=" O ALA 7 25 " (cutoff:3.500A) Processing helix chain '7' and resid 44 through 46 No H-bonds generated for 'chain '7' and resid 44 through 46' Processing helix chain '7' and resid 55 through 57 No H-bonds generated for 'chain '7' and resid 55 through 57' Processing helix chain '7' and resid 58 through 68 removed outlier: 3.564A pdb=" N ALA 7 62 " --> pdb=" O GLU 7 58 " (cutoff:3.500A) Processing helix chain '7' and resid 87 through 108 Processing helix chain '7' and resid 120 through 127 Processing helix chain '7' and resid 135 through 154 Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 4 removed outlier: 6.422A pdb=" N GLN A 2 " --> pdb=" O LEU B 50 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ARG B 52 " --> pdb=" O GLN A 2 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N TYR A 4 " --> pdb=" O ARG B 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE B 15 " --> pdb=" O THR B 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL B 51 " --> pdb=" O PHE B 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE B 17 " --> pdb=" O VAL B 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL B 53 " --> pdb=" O ILE B 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA B 19 " --> pdb=" O VAL B 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY B 16 " --> pdb=" O ILE B 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE B 78 " --> pdb=" O GLY B 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL B 18 " --> pdb=" O ILE B 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL B 80 " --> pdb=" O VAL B 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER B 20 " --> pdb=" O VAL B 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE B 82 " --> pdb=" O SER B 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY B 79 " --> pdb=" O GLY B 114 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 111 through 118 removed outlier: 3.543A pdb=" N GLY A 79 " --> pdb=" O GLY A 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY A 16 " --> pdb=" O ILE A 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE A 78 " --> pdb=" O GLY A 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL A 18 " --> pdb=" O ILE A 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL A 80 " --> pdb=" O VAL A 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER A 20 " --> pdb=" O VAL A 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE A 82 " --> pdb=" O SER A 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE A 15 " --> pdb=" O THR A 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL A 51 " --> pdb=" O PHE A 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE A 17 " --> pdb=" O VAL A 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL A 53 " --> pdb=" O ILE A 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA A 19 " --> pdb=" O VAL A 53 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ILE A 48 " --> pdb=" O GLN E 2 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N TYR E 4 " --> pdb=" O ILE A 48 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N LEU A 50 " --> pdb=" O TYR E 4 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 128 through 130 Processing sheet with id=AA4, first strand: chain 'B' and resid 2 through 4 removed outlier: 6.328A pdb=" N GLN B 2 " --> pdb=" O LEU C 50 " (cutoff:3.500A) removed outlier: 7.719A pdb=" N ARG C 52 " --> pdb=" O GLN B 2 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N TYR B 4 " --> pdb=" O ARG C 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE C 15 " --> pdb=" O THR C 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL C 51 " --> pdb=" O PHE C 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE C 17 " --> pdb=" O VAL C 51 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N VAL C 53 " --> pdb=" O ILE C 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA C 19 " --> pdb=" O VAL C 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY C 16 " --> pdb=" O ILE C 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE C 78 " --> pdb=" O GLY C 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL C 18 " --> pdb=" O ILE C 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL C 80 " --> pdb=" O VAL C 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER C 20 " --> pdb=" O VAL C 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE C 82 " --> pdb=" O SER C 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY C 79 " --> pdb=" O GLY C 114 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 128 through 130 Processing sheet with id=AA6, first strand: chain 'C' and resid 2 through 4 removed outlier: 6.565A pdb=" N GLN C 2 " --> pdb=" O LEU D 50 " (cutoff:3.500A) removed outlier: 7.962A pdb=" N ARG D 52 " --> pdb=" O GLN C 2 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N TYR C 4 " --> pdb=" O ARG D 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE D 15 " --> pdb=" O THR D 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL D 51 " --> pdb=" O PHE D 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE D 17 " --> pdb=" O VAL D 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL D 53 " --> pdb=" O ILE D 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA D 19 " --> pdb=" O VAL D 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY D 16 " --> pdb=" O ILE D 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE D 78 " --> pdb=" O GLY D 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL D 18 " --> pdb=" O ILE D 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL D 80 " --> pdb=" O VAL D 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER D 20 " --> pdb=" O VAL D 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE D 82 " --> pdb=" O SER D 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY D 79 " --> pdb=" O GLY D 114 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 128 through 130 Processing sheet with id=AA8, first strand: chain 'D' and resid 2 through 4 removed outlier: 6.217A pdb=" N GLN D 2 " --> pdb=" O LEU E 50 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N ARG E 52 " --> pdb=" O GLN D 2 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N TYR D 4 " --> pdb=" O ARG E 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE E 15 " --> pdb=" O THR E 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL E 51 " --> pdb=" O PHE E 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE E 17 " --> pdb=" O VAL E 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL E 53 " --> pdb=" O ILE E 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA E 19 " --> pdb=" O VAL E 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY E 16 " --> pdb=" O ILE E 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE E 78 " --> pdb=" O GLY E 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL E 18 " --> pdb=" O ILE E 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL E 80 " --> pdb=" O VAL E 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER E 20 " --> pdb=" O VAL E 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE E 82 " --> pdb=" O SER E 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY E 79 " --> pdb=" O GLY E 114 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 128 through 130 Processing sheet with id=AB1, first strand: chain 'E' and resid 128 through 130 Processing sheet with id=AB2, first strand: chain 'F' and resid 2 through 4 removed outlier: 6.583A pdb=" N GLN F 2 " --> pdb=" O LEU Q 50 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ARG Q 52 " --> pdb=" O GLN F 2 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N TYR F 4 " --> pdb=" O ARG Q 52 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N PHE Q 15 " --> pdb=" O THR Q 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL Q 51 " --> pdb=" O PHE Q 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE Q 17 " --> pdb=" O VAL Q 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL Q 53 " --> pdb=" O ILE Q 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Q 19 " --> pdb=" O VAL Q 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY Q 16 " --> pdb=" O ILE Q 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE Q 78 " --> pdb=" O GLY Q 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL Q 18 " --> pdb=" O ILE Q 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL Q 80 " --> pdb=" O VAL Q 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER Q 20 " --> pdb=" O VAL Q 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE Q 82 " --> pdb=" O SER Q 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY Q 79 " --> pdb=" O GLY Q 114 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 111 through 118 removed outlier: 3.543A pdb=" N GLY F 79 " --> pdb=" O GLY F 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY F 16 " --> pdb=" O ILE F 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE F 78 " --> pdb=" O GLY F 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL F 18 " --> pdb=" O ILE F 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL F 80 " --> pdb=" O VAL F 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER F 20 " --> pdb=" O VAL F 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE F 82 " --> pdb=" O SER F 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE F 15 " --> pdb=" O THR F 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL F 51 " --> pdb=" O PHE F 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE F 17 " --> pdb=" O VAL F 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL F 53 " --> pdb=" O ILE F 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA F 19 " --> pdb=" O VAL F 53 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 128 through 130 Processing sheet with id=AB5, first strand: chain 'Q' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE b 15 " --> pdb=" O THR b 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL b 51 " --> pdb=" O PHE b 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE b 17 " --> pdb=" O VAL b 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL b 53 " --> pdb=" O ILE b 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA b 19 " --> pdb=" O VAL b 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY b 16 " --> pdb=" O ILE b 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE b 78 " --> pdb=" O GLY b 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL b 18 " --> pdb=" O ILE b 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL b 80 " --> pdb=" O VAL b 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER b 20 " --> pdb=" O VAL b 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE b 82 " --> pdb=" O SER b 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY b 79 " --> pdb=" O GLY b 114 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'Q' and resid 128 through 130 Processing sheet with id=AB7, first strand: chain 'b' and resid 2 through 4 removed outlier: 6.413A pdb=" N GLN b 2 " --> pdb=" O LEU m 50 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ARG m 52 " --> pdb=" O GLN b 2 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N TYR b 4 " --> pdb=" O ARG m 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE m 15 " --> pdb=" O THR m 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL m 51 " --> pdb=" O PHE m 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE m 17 " --> pdb=" O VAL m 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL m 53 " --> pdb=" O ILE m 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA m 19 " --> pdb=" O VAL m 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY m 16 " --> pdb=" O ILE m 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE m 78 " --> pdb=" O GLY m 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL m 18 " --> pdb=" O ILE m 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL m 80 " --> pdb=" O VAL m 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER m 20 " --> pdb=" O VAL m 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE m 82 " --> pdb=" O SER m 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY m 79 " --> pdb=" O GLY m 114 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'b' and resid 128 through 130 Processing sheet with id=AB9, first strand: chain 'm' and resid 2 through 4 removed outlier: 6.310A pdb=" N GLN m 2 " --> pdb=" O LEU x 50 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N ARG x 52 " --> pdb=" O GLN m 2 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N TYR m 4 " --> pdb=" O ARG x 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE x 15 " --> pdb=" O THR x 49 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N VAL x 51 " --> pdb=" O PHE x 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE x 17 " --> pdb=" O VAL x 51 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N VAL x 53 " --> pdb=" O ILE x 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA x 19 " --> pdb=" O VAL x 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY x 16 " --> pdb=" O ILE x 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE x 78 " --> pdb=" O GLY x 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL x 18 " --> pdb=" O ILE x 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL x 80 " --> pdb=" O VAL x 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER x 20 " --> pdb=" O VAL x 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE x 82 " --> pdb=" O SER x 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY x 79 " --> pdb=" O GLY x 114 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'm' and resid 128 through 130 Processing sheet with id=AC2, first strand: chain 'x' and resid 128 through 130 Processing sheet with id=AC3, first strand: chain 'G' and resid 2 through 4 removed outlier: 6.140A pdb=" N GLN G 2 " --> pdb=" O LEU R 50 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ARG R 52 " --> pdb=" O GLN G 2 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N TYR G 4 " --> pdb=" O ARG R 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE R 15 " --> pdb=" O THR R 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL R 51 " --> pdb=" O PHE R 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE R 17 " --> pdb=" O VAL R 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL R 53 " --> pdb=" O ILE R 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA R 19 " --> pdb=" O VAL R 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY R 16 " --> pdb=" O ILE R 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE R 78 " --> pdb=" O GLY R 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL R 18 " --> pdb=" O ILE R 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL R 80 " --> pdb=" O VAL R 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER R 20 " --> pdb=" O VAL R 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE R 82 " --> pdb=" O SER R 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY R 79 " --> pdb=" O GLY R 114 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY G 79 " --> pdb=" O GLY G 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY G 16 " --> pdb=" O ILE G 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE G 78 " --> pdb=" O GLY G 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL G 18 " --> pdb=" O ILE G 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL G 80 " --> pdb=" O VAL G 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER G 20 " --> pdb=" O VAL G 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE G 82 " --> pdb=" O SER G 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE G 15 " --> pdb=" O THR G 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL G 51 " --> pdb=" O PHE G 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE G 17 " --> pdb=" O VAL G 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL G 53 " --> pdb=" O ILE G 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA G 19 " --> pdb=" O VAL G 53 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'G' and resid 128 through 130 Processing sheet with id=AC6, first strand: chain 'R' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE c 15 " --> pdb=" O THR c 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL c 51 " --> pdb=" O PHE c 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE c 17 " --> pdb=" O VAL c 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL c 53 " --> pdb=" O ILE c 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA c 19 " --> pdb=" O VAL c 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY c 16 " --> pdb=" O ILE c 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE c 78 " --> pdb=" O GLY c 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL c 18 " --> pdb=" O ILE c 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL c 80 " --> pdb=" O VAL c 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER c 20 " --> pdb=" O VAL c 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE c 82 " --> pdb=" O SER c 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY c 79 " --> pdb=" O GLY c 114 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'R' and resid 128 through 130 Processing sheet with id=AC8, first strand: chain 'c' and resid 2 through 4 removed outlier: 6.314A pdb=" N GLN c 2 " --> pdb=" O LEU n 50 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N ARG n 52 " --> pdb=" O GLN c 2 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N TYR c 4 " --> pdb=" O ARG n 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE n 15 " --> pdb=" O THR n 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL n 51 " --> pdb=" O PHE n 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE n 17 " --> pdb=" O VAL n 51 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N VAL n 53 " --> pdb=" O ILE n 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA n 19 " --> pdb=" O VAL n 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY n 16 " --> pdb=" O ILE n 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE n 78 " --> pdb=" O GLY n 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL n 18 " --> pdb=" O ILE n 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL n 80 " --> pdb=" O VAL n 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER n 20 " --> pdb=" O VAL n 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE n 82 " --> pdb=" O SER n 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY n 79 " --> pdb=" O GLY n 114 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'c' and resid 128 through 130 Processing sheet with id=AD1, first strand: chain 'n' and resid 2 through 4 removed outlier: 6.483A pdb=" N GLN n 2 " --> pdb=" O LEU y 50 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N ARG y 52 " --> pdb=" O GLN n 2 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N TYR n 4 " --> pdb=" O ARG y 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE y 15 " --> pdb=" O THR y 49 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N VAL y 51 " --> pdb=" O PHE y 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE y 17 " --> pdb=" O VAL y 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL y 53 " --> pdb=" O ILE y 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA y 19 " --> pdb=" O VAL y 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY y 16 " --> pdb=" O ILE y 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE y 78 " --> pdb=" O GLY y 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL y 18 " --> pdb=" O ILE y 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL y 80 " --> pdb=" O VAL y 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER y 20 " --> pdb=" O VAL y 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE y 82 " --> pdb=" O SER y 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY y 79 " --> pdb=" O GLY y 114 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'n' and resid 128 through 130 Processing sheet with id=AD3, first strand: chain 'y' and resid 128 through 130 Processing sheet with id=AD4, first strand: chain 'H' and resid 2 through 4 removed outlier: 6.395A pdb=" N GLN H 2 " --> pdb=" O LEU S 50 " (cutoff:3.500A) removed outlier: 7.820A pdb=" N ARG S 52 " --> pdb=" O GLN H 2 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N TYR H 4 " --> pdb=" O ARG S 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE S 15 " --> pdb=" O THR S 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL S 51 " --> pdb=" O PHE S 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE S 17 " --> pdb=" O VAL S 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL S 53 " --> pdb=" O ILE S 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA S 19 " --> pdb=" O VAL S 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY S 16 " --> pdb=" O ILE S 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE S 78 " --> pdb=" O GLY S 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL S 18 " --> pdb=" O ILE S 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL S 80 " --> pdb=" O VAL S 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER S 20 " --> pdb=" O VAL S 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE S 82 " --> pdb=" O SER S 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY S 79 " --> pdb=" O GLY S 114 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'H' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY H 79 " --> pdb=" O GLY H 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY H 16 " --> pdb=" O ILE H 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE H 78 " --> pdb=" O GLY H 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL H 18 " --> pdb=" O ILE H 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL H 80 " --> pdb=" O VAL H 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER H 20 " --> pdb=" O VAL H 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE H 82 " --> pdb=" O SER H 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE H 15 " --> pdb=" O THR H 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL H 51 " --> pdb=" O PHE H 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE H 17 " --> pdb=" O VAL H 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL H 53 " --> pdb=" O ILE H 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA H 19 " --> pdb=" O VAL H 53 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'H' and resid 128 through 130 Processing sheet with id=AD7, first strand: chain 'S' and resid 2 through 4 removed outlier: 6.463A pdb=" N GLN S 2 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N ARG d 52 " --> pdb=" O GLN S 2 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N TYR S 4 " --> pdb=" O ARG d 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE d 15 " --> pdb=" O THR d 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL d 51 " --> pdb=" O PHE d 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE d 17 " --> pdb=" O VAL d 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL d 53 " --> pdb=" O ILE d 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA d 19 " --> pdb=" O VAL d 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY d 16 " --> pdb=" O ILE d 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE d 78 " --> pdb=" O GLY d 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL d 18 " --> pdb=" O ILE d 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL d 80 " --> pdb=" O VAL d 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER d 20 " --> pdb=" O VAL d 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE d 82 " --> pdb=" O SER d 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY d 79 " --> pdb=" O GLY d 114 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'S' and resid 128 through 130 Processing sheet with id=AD9, first strand: chain 'd' and resid 2 through 4 removed outlier: 6.466A pdb=" N GLN d 2 " --> pdb=" O LEU o 50 " (cutoff:3.500A) removed outlier: 7.881A pdb=" N ARG o 52 " --> pdb=" O GLN d 2 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N TYR d 4 " --> pdb=" O ARG o 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE o 15 " --> pdb=" O THR o 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL o 51 " --> pdb=" O PHE o 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE o 17 " --> pdb=" O VAL o 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL o 53 " --> pdb=" O ILE o 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA o 19 " --> pdb=" O VAL o 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY o 16 " --> pdb=" O ILE o 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE o 78 " --> pdb=" O GLY o 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL o 18 " --> pdb=" O ILE o 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL o 80 " --> pdb=" O VAL o 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER o 20 " --> pdb=" O VAL o 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE o 82 " --> pdb=" O SER o 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY o 79 " --> pdb=" O GLY o 114 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'd' and resid 128 through 130 Processing sheet with id=AE2, first strand: chain 'o' and resid 2 through 4 removed outlier: 6.377A pdb=" N GLN o 2 " --> pdb=" O LEU z 50 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ARG z 52 " --> pdb=" O GLN o 2 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N TYR o 4 " --> pdb=" O ARG z 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE z 15 " --> pdb=" O THR z 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL z 51 " --> pdb=" O PHE z 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE z 17 " --> pdb=" O VAL z 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL z 53 " --> pdb=" O ILE z 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA z 19 " --> pdb=" O VAL z 53 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY z 16 " --> pdb=" O ILE z 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE z 78 " --> pdb=" O GLY z 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL z 18 " --> pdb=" O ILE z 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL z 80 " --> pdb=" O VAL z 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER z 20 " --> pdb=" O VAL z 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE z 82 " --> pdb=" O SER z 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY z 79 " --> pdb=" O GLY z 114 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'o' and resid 128 through 130 Processing sheet with id=AE4, first strand: chain 'z' and resid 128 through 130 Processing sheet with id=AE5, first strand: chain 'I' and resid 2 through 4 removed outlier: 6.552A pdb=" N GLN I 2 " --> pdb=" O LEU T 50 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N ARG T 52 " --> pdb=" O GLN I 2 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N TYR I 4 " --> pdb=" O ARG T 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE T 15 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL T 51 " --> pdb=" O PHE T 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE T 17 " --> pdb=" O VAL T 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL T 53 " --> pdb=" O ILE T 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA T 19 " --> pdb=" O VAL T 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY T 16 " --> pdb=" O ILE T 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE T 78 " --> pdb=" O GLY T 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL T 18 " --> pdb=" O ILE T 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL T 80 " --> pdb=" O VAL T 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER T 20 " --> pdb=" O VAL T 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE T 82 " --> pdb=" O SER T 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY T 79 " --> pdb=" O GLY T 114 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'I' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY I 79 " --> pdb=" O GLY I 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY I 16 " --> pdb=" O ILE I 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE I 78 " --> pdb=" O GLY I 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL I 18 " --> pdb=" O ILE I 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL I 80 " --> pdb=" O VAL I 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER I 20 " --> pdb=" O VAL I 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE I 82 " --> pdb=" O SER I 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE I 15 " --> pdb=" O THR I 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL I 51 " --> pdb=" O PHE I 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE I 17 " --> pdb=" O VAL I 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL I 53 " --> pdb=" O ILE I 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA I 19 " --> pdb=" O VAL I 53 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'I' and resid 128 through 130 Processing sheet with id=AE8, first strand: chain 'T' and resid 2 through 4 removed outlier: 6.468A pdb=" N GLN T 2 " --> pdb=" O LEU e 50 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N ARG e 52 " --> pdb=" O GLN T 2 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N TYR T 4 " --> pdb=" O ARG e 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE e 15 " --> pdb=" O THR e 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL e 51 " --> pdb=" O PHE e 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE e 17 " --> pdb=" O VAL e 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL e 53 " --> pdb=" O ILE e 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA e 19 " --> pdb=" O VAL e 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY e 16 " --> pdb=" O ILE e 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE e 78 " --> pdb=" O GLY e 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL e 18 " --> pdb=" O ILE e 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL e 80 " --> pdb=" O VAL e 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER e 20 " --> pdb=" O VAL e 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE e 82 " --> pdb=" O SER e 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY e 79 " --> pdb=" O GLY e 114 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'T' and resid 128 through 130 Processing sheet with id=AF1, first strand: chain 'e' and resid 2 through 4 removed outlier: 6.435A pdb=" N GLN e 2 " --> pdb=" O LEU p 50 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ARG p 52 " --> pdb=" O GLN e 2 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N TYR e 4 " --> pdb=" O ARG p 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE p 15 " --> pdb=" O THR p 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL p 51 " --> pdb=" O PHE p 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE p 17 " --> pdb=" O VAL p 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL p 53 " --> pdb=" O ILE p 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA p 19 " --> pdb=" O VAL p 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY p 16 " --> pdb=" O ILE p 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE p 78 " --> pdb=" O GLY p 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL p 18 " --> pdb=" O ILE p 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL p 80 " --> pdb=" O VAL p 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER p 20 " --> pdb=" O VAL p 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE p 82 " --> pdb=" O SER p 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY p 79 " --> pdb=" O GLY p 114 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'e' and resid 128 through 130 Processing sheet with id=AF3, first strand: chain 'p' and resid 2 through 4 removed outlier: 6.304A pdb=" N GLN p 2 " --> pdb=" O LEU 0 50 " (cutoff:3.500A) removed outlier: 7.702A pdb=" N ARG 0 52 " --> pdb=" O GLN p 2 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N TYR p 4 " --> pdb=" O ARG 0 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 0 15 " --> pdb=" O THR 0 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 0 51 " --> pdb=" O PHE 0 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE 0 17 " --> pdb=" O VAL 0 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 0 53 " --> pdb=" O ILE 0 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 0 19 " --> pdb=" O VAL 0 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 0 16 " --> pdb=" O ILE 0 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 0 78 " --> pdb=" O GLY 0 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 0 18 " --> pdb=" O ILE 0 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 0 80 " --> pdb=" O VAL 0 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER 0 20 " --> pdb=" O VAL 0 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 0 82 " --> pdb=" O SER 0 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 0 79 " --> pdb=" O GLY 0 114 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'p' and resid 128 through 130 Processing sheet with id=AF5, first strand: chain '0' and resid 128 through 130 Processing sheet with id=AF6, first strand: chain 'J' and resid 2 through 4 removed outlier: 6.457A pdb=" N GLN J 2 " --> pdb=" O LEU U 50 " (cutoff:3.500A) removed outlier: 7.868A pdb=" N ARG U 52 " --> pdb=" O GLN J 2 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N TYR J 4 " --> pdb=" O ARG U 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE U 15 " --> pdb=" O THR U 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL U 51 " --> pdb=" O PHE U 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE U 17 " --> pdb=" O VAL U 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL U 53 " --> pdb=" O ILE U 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA U 19 " --> pdb=" O VAL U 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY U 16 " --> pdb=" O ILE U 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE U 78 " --> pdb=" O GLY U 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL U 18 " --> pdb=" O ILE U 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL U 80 " --> pdb=" O VAL U 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER U 20 " --> pdb=" O VAL U 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE U 82 " --> pdb=" O SER U 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY U 79 " --> pdb=" O GLY U 114 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'J' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY J 79 " --> pdb=" O GLY J 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY J 16 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE J 78 " --> pdb=" O GLY J 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL J 18 " --> pdb=" O ILE J 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL J 80 " --> pdb=" O VAL J 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER J 20 " --> pdb=" O VAL J 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE J 82 " --> pdb=" O SER J 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE J 15 " --> pdb=" O THR J 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL J 51 " --> pdb=" O PHE J 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE J 17 " --> pdb=" O VAL J 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL J 53 " --> pdb=" O ILE J 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA J 19 " --> pdb=" O VAL J 53 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'J' and resid 128 through 130 Processing sheet with id=AF9, first strand: chain 'U' and resid 2 through 4 removed outlier: 6.464A pdb=" N GLN U 2 " --> pdb=" O LEU f 50 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N ARG f 52 " --> pdb=" O GLN U 2 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N TYR U 4 " --> pdb=" O ARG f 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE f 15 " --> pdb=" O THR f 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL f 51 " --> pdb=" O PHE f 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE f 17 " --> pdb=" O VAL f 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL f 53 " --> pdb=" O ILE f 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA f 19 " --> pdb=" O VAL f 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY f 16 " --> pdb=" O ILE f 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE f 78 " --> pdb=" O GLY f 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL f 18 " --> pdb=" O ILE f 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL f 80 " --> pdb=" O VAL f 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER f 20 " --> pdb=" O VAL f 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE f 82 " --> pdb=" O SER f 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY f 79 " --> pdb=" O GLY f 114 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'U' and resid 128 through 130 Processing sheet with id=AG2, first strand: chain 'f' and resid 2 through 4 removed outlier: 6.447A pdb=" N GLN f 2 " --> pdb=" O LEU q 50 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N ARG q 52 " --> pdb=" O GLN f 2 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N TYR f 4 " --> pdb=" O ARG q 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE q 15 " --> pdb=" O THR q 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL q 51 " --> pdb=" O PHE q 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE q 17 " --> pdb=" O VAL q 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL q 53 " --> pdb=" O ILE q 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA q 19 " --> pdb=" O VAL q 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY q 16 " --> pdb=" O ILE q 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE q 78 " --> pdb=" O GLY q 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL q 18 " --> pdb=" O ILE q 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL q 80 " --> pdb=" O VAL q 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER q 20 " --> pdb=" O VAL q 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE q 82 " --> pdb=" O SER q 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY q 79 " --> pdb=" O GLY q 114 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'f' and resid 128 through 130 Processing sheet with id=AG4, first strand: chain 'q' and resid 2 through 4 removed outlier: 6.488A pdb=" N GLN q 2 " --> pdb=" O LEU 1 50 " (cutoff:3.500A) removed outlier: 7.911A pdb=" N ARG 1 52 " --> pdb=" O GLN q 2 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N TYR q 4 " --> pdb=" O ARG 1 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 1 15 " --> pdb=" O THR 1 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 1 51 " --> pdb=" O PHE 1 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 1 17 " --> pdb=" O VAL 1 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 1 53 " --> pdb=" O ILE 1 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 1 19 " --> pdb=" O VAL 1 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 1 16 " --> pdb=" O ILE 1 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE 1 78 " --> pdb=" O GLY 1 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL 1 18 " --> pdb=" O ILE 1 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 1 80 " --> pdb=" O VAL 1 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER 1 20 " --> pdb=" O VAL 1 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 1 82 " --> pdb=" O SER 1 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 1 79 " --> pdb=" O GLY 1 114 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'q' and resid 128 through 130 Processing sheet with id=AG6, first strand: chain '1' and resid 128 through 130 Processing sheet with id=AG7, first strand: chain 'K' and resid 2 through 4 removed outlier: 6.372A pdb=" N GLN K 2 " --> pdb=" O LEU V 50 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N ARG V 52 " --> pdb=" O GLN K 2 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N TYR K 4 " --> pdb=" O ARG V 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE V 15 " --> pdb=" O THR V 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL V 51 " --> pdb=" O PHE V 15 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE V 17 " --> pdb=" O VAL V 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL V 53 " --> pdb=" O ILE V 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA V 19 " --> pdb=" O VAL V 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY V 16 " --> pdb=" O ILE V 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE V 78 " --> pdb=" O GLY V 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL V 18 " --> pdb=" O ILE V 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL V 80 " --> pdb=" O VAL V 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER V 20 " --> pdb=" O VAL V 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE V 82 " --> pdb=" O SER V 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY V 79 " --> pdb=" O GLY V 114 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'K' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY K 79 " --> pdb=" O GLY K 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY K 16 " --> pdb=" O ILE K 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE K 78 " --> pdb=" O GLY K 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL K 18 " --> pdb=" O ILE K 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL K 80 " --> pdb=" O VAL K 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER K 20 " --> pdb=" O VAL K 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE K 82 " --> pdb=" O SER K 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE K 15 " --> pdb=" O THR K 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL K 51 " --> pdb=" O PHE K 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE K 17 " --> pdb=" O VAL K 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL K 53 " --> pdb=" O ILE K 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA K 19 " --> pdb=" O VAL K 53 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'K' and resid 128 through 130 Processing sheet with id=AH1, first strand: chain 'V' and resid 2 through 4 removed outlier: 6.611A pdb=" N GLN V 2 " --> pdb=" O LEU g 50 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N ARG g 52 " --> pdb=" O GLN V 2 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N TYR V 4 " --> pdb=" O ARG g 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE g 15 " --> pdb=" O THR g 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL g 51 " --> pdb=" O PHE g 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE g 17 " --> pdb=" O VAL g 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL g 53 " --> pdb=" O ILE g 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA g 19 " --> pdb=" O VAL g 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY g 16 " --> pdb=" O ILE g 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE g 78 " --> pdb=" O GLY g 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL g 18 " --> pdb=" O ILE g 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL g 80 " --> pdb=" O VAL g 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER g 20 " --> pdb=" O VAL g 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE g 82 " --> pdb=" O SER g 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY g 79 " --> pdb=" O GLY g 114 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 128 through 130 Processing sheet with id=AH3, first strand: chain 'g' and resid 2 through 4 removed outlier: 6.430A pdb=" N GLN g 2 " --> pdb=" O LEU r 50 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ARG r 52 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N TYR g 4 " --> pdb=" O ARG r 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE r 15 " --> pdb=" O THR r 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL r 51 " --> pdb=" O PHE r 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE r 17 " --> pdb=" O VAL r 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL r 53 " --> pdb=" O ILE r 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA r 19 " --> pdb=" O VAL r 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY r 16 " --> pdb=" O ILE r 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE r 78 " --> pdb=" O GLY r 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL r 18 " --> pdb=" O ILE r 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL r 80 " --> pdb=" O VAL r 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER r 20 " --> pdb=" O VAL r 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE r 82 " --> pdb=" O SER r 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY r 79 " --> pdb=" O GLY r 114 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'g' and resid 128 through 130 Processing sheet with id=AH5, first strand: chain 'r' and resid 2 through 4 removed outlier: 6.411A pdb=" N GLN r 2 " --> pdb=" O LEU 2 50 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N ARG 2 52 " --> pdb=" O GLN r 2 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TYR r 4 " --> pdb=" O ARG 2 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 2 15 " --> pdb=" O THR 2 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 2 51 " --> pdb=" O PHE 2 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 2 17 " --> pdb=" O VAL 2 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 2 53 " --> pdb=" O ILE 2 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA 2 19 " --> pdb=" O VAL 2 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 2 16 " --> pdb=" O ILE 2 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 2 78 " --> pdb=" O GLY 2 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL 2 18 " --> pdb=" O ILE 2 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL 2 80 " --> pdb=" O VAL 2 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER 2 20 " --> pdb=" O VAL 2 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE 2 82 " --> pdb=" O SER 2 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 2 79 " --> pdb=" O GLY 2 114 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'r' and resid 128 through 130 Processing sheet with id=AH7, first strand: chain '2' and resid 128 through 130 Processing sheet with id=AH8, first strand: chain 'L' and resid 2 through 4 removed outlier: 6.432A pdb=" N GLN L 2 " --> pdb=" O LEU W 50 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N ARG W 52 " --> pdb=" O GLN L 2 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N TYR L 4 " --> pdb=" O ARG W 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE W 15 " --> pdb=" O THR W 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL W 51 " --> pdb=" O PHE W 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE W 17 " --> pdb=" O VAL W 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL W 53 " --> pdb=" O ILE W 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA W 19 " --> pdb=" O VAL W 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY W 16 " --> pdb=" O ILE W 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE W 78 " --> pdb=" O GLY W 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL W 18 " --> pdb=" O ILE W 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL W 80 " --> pdb=" O VAL W 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER W 20 " --> pdb=" O VAL W 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE W 82 " --> pdb=" O SER W 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY W 79 " --> pdb=" O GLY W 114 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'L' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY L 79 " --> pdb=" O GLY L 114 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY L 16 " --> pdb=" O ILE L 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE L 78 " --> pdb=" O GLY L 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL L 18 " --> pdb=" O ILE L 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL L 80 " --> pdb=" O VAL L 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER L 20 " --> pdb=" O VAL L 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE L 82 " --> pdb=" O SER L 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE L 15 " --> pdb=" O THR L 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL L 51 " --> pdb=" O PHE L 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE L 17 " --> pdb=" O VAL L 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL L 53 " --> pdb=" O ILE L 17 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ALA L 19 " --> pdb=" O VAL L 53 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'L' and resid 128 through 130 Processing sheet with id=AI2, first strand: chain 'W' and resid 2 through 4 removed outlier: 6.440A pdb=" N GLN W 2 " --> pdb=" O LEU h 50 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N ARG h 52 " --> pdb=" O GLN W 2 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N TYR W 4 " --> pdb=" O ARG h 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE h 15 " --> pdb=" O THR h 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL h 51 " --> pdb=" O PHE h 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE h 17 " --> pdb=" O VAL h 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL h 53 " --> pdb=" O ILE h 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA h 19 " --> pdb=" O VAL h 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY h 16 " --> pdb=" O ILE h 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE h 78 " --> pdb=" O GLY h 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL h 18 " --> pdb=" O ILE h 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL h 80 " --> pdb=" O VAL h 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER h 20 " --> pdb=" O VAL h 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE h 82 " --> pdb=" O SER h 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY h 79 " --> pdb=" O GLY h 114 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'W' and resid 128 through 130 Processing sheet with id=AI4, first strand: chain 'h' and resid 2 through 4 removed outlier: 6.494A pdb=" N GLN h 2 " --> pdb=" O LEU s 50 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N ARG s 52 " --> pdb=" O GLN h 2 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N TYR h 4 " --> pdb=" O ARG s 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE s 15 " --> pdb=" O THR s 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL s 51 " --> pdb=" O PHE s 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE s 17 " --> pdb=" O VAL s 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL s 53 " --> pdb=" O ILE s 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA s 19 " --> pdb=" O VAL s 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY s 16 " --> pdb=" O ILE s 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE s 78 " --> pdb=" O GLY s 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL s 18 " --> pdb=" O ILE s 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL s 80 " --> pdb=" O VAL s 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER s 20 " --> pdb=" O VAL s 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE s 82 " --> pdb=" O SER s 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY s 79 " --> pdb=" O GLY s 114 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'h' and resid 128 through 130 Processing sheet with id=AI6, first strand: chain 's' and resid 2 through 4 removed outlier: 6.465A pdb=" N GLN s 2 " --> pdb=" O LEU 3 50 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N ARG 3 52 " --> pdb=" O GLN s 2 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N TYR s 4 " --> pdb=" O ARG 3 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 3 15 " --> pdb=" O THR 3 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 3 51 " --> pdb=" O PHE 3 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 3 17 " --> pdb=" O VAL 3 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 3 53 " --> pdb=" O ILE 3 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 3 19 " --> pdb=" O VAL 3 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY 3 16 " --> pdb=" O ILE 3 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 3 78 " --> pdb=" O GLY 3 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 3 18 " --> pdb=" O ILE 3 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 3 80 " --> pdb=" O VAL 3 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 3 20 " --> pdb=" O VAL 3 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 3 82 " --> pdb=" O SER 3 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 3 79 " --> pdb=" O GLY 3 114 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 's' and resid 128 through 130 Processing sheet with id=AI8, first strand: chain '3' and resid 128 through 130 Processing sheet with id=AI9, first strand: chain 'M' and resid 2 through 4 removed outlier: 6.526A pdb=" N GLN M 2 " --> pdb=" O LEU X 50 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N ARG X 52 " --> pdb=" O GLN M 2 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N TYR M 4 " --> pdb=" O ARG X 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE X 15 " --> pdb=" O THR X 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL X 51 " --> pdb=" O PHE X 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE X 17 " --> pdb=" O VAL X 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL X 53 " --> pdb=" O ILE X 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA X 19 " --> pdb=" O VAL X 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY X 16 " --> pdb=" O ILE X 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE X 78 " --> pdb=" O GLY X 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL X 18 " --> pdb=" O ILE X 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL X 80 " --> pdb=" O VAL X 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER X 20 " --> pdb=" O VAL X 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE X 82 " --> pdb=" O SER X 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY X 79 " --> pdb=" O GLY X 114 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'M' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY M 79 " --> pdb=" O GLY M 114 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY M 16 " --> pdb=" O ILE M 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE M 78 " --> pdb=" O GLY M 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL M 18 " --> pdb=" O ILE M 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL M 80 " --> pdb=" O VAL M 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER M 20 " --> pdb=" O VAL M 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE M 82 " --> pdb=" O SER M 20 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE M 15 " --> pdb=" O THR M 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL M 51 " --> pdb=" O PHE M 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE M 17 " --> pdb=" O VAL M 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL M 53 " --> pdb=" O ILE M 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA M 19 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'M' and resid 128 through 130 Processing sheet with id=AJ3, first strand: chain 'X' and resid 2 through 4 removed outlier: 6.420A pdb=" N GLN X 2 " --> pdb=" O LEU i 50 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ARG i 52 " --> pdb=" O GLN X 2 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TYR X 4 " --> pdb=" O ARG i 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE i 15 " --> pdb=" O THR i 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL i 51 " --> pdb=" O PHE i 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE i 17 " --> pdb=" O VAL i 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL i 53 " --> pdb=" O ILE i 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA i 19 " --> pdb=" O VAL i 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY i 16 " --> pdb=" O ILE i 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE i 78 " --> pdb=" O GLY i 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL i 18 " --> pdb=" O ILE i 78 " (cutoff:3.500A) removed outlier: 8.555A pdb=" N VAL i 80 " --> pdb=" O VAL i 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER i 20 " --> pdb=" O VAL i 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE i 82 " --> pdb=" O SER i 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY i 79 " --> pdb=" O GLY i 114 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'X' and resid 128 through 130 Processing sheet with id=AJ5, first strand: chain 'i' and resid 2 through 4 removed outlier: 6.510A pdb=" N GLN i 2 " --> pdb=" O LEU t 50 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N ARG t 52 " --> pdb=" O GLN i 2 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N TYR i 4 " --> pdb=" O ARG t 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE t 15 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL t 51 " --> pdb=" O PHE t 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE t 17 " --> pdb=" O VAL t 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL t 53 " --> pdb=" O ILE t 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA t 19 " --> pdb=" O VAL t 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY t 16 " --> pdb=" O ILE t 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE t 78 " --> pdb=" O GLY t 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL t 18 " --> pdb=" O ILE t 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL t 80 " --> pdb=" O VAL t 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER t 20 " --> pdb=" O VAL t 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE t 82 " --> pdb=" O SER t 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY t 79 " --> pdb=" O GLY t 114 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'i' and resid 128 through 130 Processing sheet with id=AJ7, first strand: chain 't' and resid 2 through 4 removed outlier: 6.476A pdb=" N GLN t 2 " --> pdb=" O LEU 4 50 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N ARG 4 52 " --> pdb=" O GLN t 2 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N TYR t 4 " --> pdb=" O ARG 4 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 4 15 " --> pdb=" O THR 4 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL 4 51 " --> pdb=" O PHE 4 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 4 17 " --> pdb=" O VAL 4 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 4 53 " --> pdb=" O ILE 4 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 4 19 " --> pdb=" O VAL 4 53 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY 4 16 " --> pdb=" O ILE 4 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 4 78 " --> pdb=" O GLY 4 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL 4 18 " --> pdb=" O ILE 4 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 4 80 " --> pdb=" O VAL 4 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 4 20 " --> pdb=" O VAL 4 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE 4 82 " --> pdb=" O SER 4 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 4 79 " --> pdb=" O GLY 4 114 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 't' and resid 128 through 130 Processing sheet with id=AJ9, first strand: chain '4' and resid 128 through 130 Processing sheet with id=AK1, first strand: chain 'N' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE Y 15 " --> pdb=" O THR Y 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL Y 51 " --> pdb=" O PHE Y 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE Y 17 " --> pdb=" O VAL Y 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL Y 53 " --> pdb=" O ILE Y 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Y 19 " --> pdb=" O VAL Y 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY Y 16 " --> pdb=" O ILE Y 76 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE Y 78 " --> pdb=" O GLY Y 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL Y 18 " --> pdb=" O ILE Y 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL Y 80 " --> pdb=" O VAL Y 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER Y 20 " --> pdb=" O VAL Y 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE Y 82 " --> pdb=" O SER Y 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY Y 79 " --> pdb=" O GLY Y 114 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'N' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY N 79 " --> pdb=" O GLY N 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY N 16 " --> pdb=" O ILE N 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE N 78 " --> pdb=" O GLY N 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL N 18 " --> pdb=" O ILE N 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL N 80 " --> pdb=" O VAL N 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER N 20 " --> pdb=" O VAL N 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE N 82 " --> pdb=" O SER N 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE N 15 " --> pdb=" O THR N 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL N 51 " --> pdb=" O PHE N 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE N 17 " --> pdb=" O VAL N 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL N 53 " --> pdb=" O ILE N 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA N 19 " --> pdb=" O VAL N 53 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'N' and resid 128 through 130 Processing sheet with id=AK4, first strand: chain 'Y' and resid 2 through 4 removed outlier: 6.406A pdb=" N GLN Y 2 " --> pdb=" O LEU j 50 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N ARG j 52 " --> pdb=" O GLN Y 2 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N TYR Y 4 " --> pdb=" O ARG j 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE j 15 " --> pdb=" O THR j 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL j 51 " --> pdb=" O PHE j 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE j 17 " --> pdb=" O VAL j 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL j 53 " --> pdb=" O ILE j 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA j 19 " --> pdb=" O VAL j 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY j 16 " --> pdb=" O ILE j 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE j 78 " --> pdb=" O GLY j 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL j 18 " --> pdb=" O ILE j 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL j 80 " --> pdb=" O VAL j 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER j 20 " --> pdb=" O VAL j 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE j 82 " --> pdb=" O SER j 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY j 79 " --> pdb=" O GLY j 114 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'Y' and resid 128 through 130 Processing sheet with id=AK6, first strand: chain 'j' and resid 2 through 4 removed outlier: 6.366A pdb=" N GLN j 2 " --> pdb=" O LEU u 50 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N ARG u 52 " --> pdb=" O GLN j 2 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N TYR j 4 " --> pdb=" O ARG u 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE u 15 " --> pdb=" O THR u 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL u 51 " --> pdb=" O PHE u 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE u 17 " --> pdb=" O VAL u 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL u 53 " --> pdb=" O ILE u 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA u 19 " --> pdb=" O VAL u 53 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY u 16 " --> pdb=" O ILE u 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE u 78 " --> pdb=" O GLY u 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL u 18 " --> pdb=" O ILE u 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL u 80 " --> pdb=" O VAL u 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER u 20 " --> pdb=" O VAL u 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE u 82 " --> pdb=" O SER u 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY u 79 " --> pdb=" O GLY u 114 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'j' and resid 128 through 130 Processing sheet with id=AK8, first strand: chain 'u' and resid 2 through 4 removed outlier: 6.718A pdb=" N PHE 5 15 " --> pdb=" O THR 5 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 5 51 " --> pdb=" O PHE 5 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 5 17 " --> pdb=" O VAL 5 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 5 53 " --> pdb=" O ILE 5 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 5 19 " --> pdb=" O VAL 5 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 5 16 " --> pdb=" O ILE 5 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 5 78 " --> pdb=" O GLY 5 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 5 18 " --> pdb=" O ILE 5 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL 5 80 " --> pdb=" O VAL 5 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 5 20 " --> pdb=" O VAL 5 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 5 82 " --> pdb=" O SER 5 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY 5 79 " --> pdb=" O GLY 5 114 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'u' and resid 128 through 130 Processing sheet with id=AL1, first strand: chain '5' and resid 128 through 130 Processing sheet with id=AL2, first strand: chain 'O' and resid 2 through 4 removed outlier: 6.441A pdb=" N GLN O 2 " --> pdb=" O LEU Z 50 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N ARG Z 52 " --> pdb=" O GLN O 2 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N TYR O 4 " --> pdb=" O ARG Z 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE Z 15 " --> pdb=" O THR Z 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL Z 51 " --> pdb=" O PHE Z 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE Z 17 " --> pdb=" O VAL Z 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL Z 53 " --> pdb=" O ILE Z 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA Z 19 " --> pdb=" O VAL Z 53 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY Z 16 " --> pdb=" O ILE Z 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE Z 78 " --> pdb=" O GLY Z 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL Z 18 " --> pdb=" O ILE Z 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL Z 80 " --> pdb=" O VAL Z 18 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N SER Z 20 " --> pdb=" O VAL Z 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE Z 82 " --> pdb=" O SER Z 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY Z 79 " --> pdb=" O GLY Z 114 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'O' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY O 79 " --> pdb=" O GLY O 114 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N GLY O 16 " --> pdb=" O ILE O 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE O 78 " --> pdb=" O GLY O 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL O 18 " --> pdb=" O ILE O 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL O 80 " --> pdb=" O VAL O 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER O 20 " --> pdb=" O VAL O 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE O 82 " --> pdb=" O SER O 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE O 15 " --> pdb=" O THR O 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL O 51 " --> pdb=" O PHE O 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE O 17 " --> pdb=" O VAL O 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL O 53 " --> pdb=" O ILE O 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA O 19 " --> pdb=" O VAL O 53 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'O' and resid 128 through 130 Processing sheet with id=AL5, first strand: chain 'Z' and resid 2 through 4 removed outlier: 6.526A pdb=" N GLN Z 2 " --> pdb=" O LEU k 50 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N ARG k 52 " --> pdb=" O GLN Z 2 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N TYR Z 4 " --> pdb=" O ARG k 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE k 15 " --> pdb=" O THR k 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL k 51 " --> pdb=" O PHE k 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE k 17 " --> pdb=" O VAL k 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL k 53 " --> pdb=" O ILE k 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA k 19 " --> pdb=" O VAL k 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY k 16 " --> pdb=" O ILE k 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE k 78 " --> pdb=" O GLY k 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL k 18 " --> pdb=" O ILE k 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL k 80 " --> pdb=" O VAL k 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER k 20 " --> pdb=" O VAL k 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE k 82 " --> pdb=" O SER k 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY k 79 " --> pdb=" O GLY k 114 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'Z' and resid 128 through 130 Processing sheet with id=AL7, first strand: chain 'k' and resid 2 through 4 removed outlier: 6.428A pdb=" N GLN k 2 " --> pdb=" O LEU v 50 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N ARG v 52 " --> pdb=" O GLN k 2 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N TYR k 4 " --> pdb=" O ARG v 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE v 15 " --> pdb=" O THR v 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL v 51 " --> pdb=" O PHE v 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE v 17 " --> pdb=" O VAL v 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL v 53 " --> pdb=" O ILE v 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA v 19 " --> pdb=" O VAL v 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY v 16 " --> pdb=" O ILE v 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE v 78 " --> pdb=" O GLY v 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL v 18 " --> pdb=" O ILE v 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL v 80 " --> pdb=" O VAL v 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER v 20 " --> pdb=" O VAL v 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE v 82 " --> pdb=" O SER v 20 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY v 79 " --> pdb=" O GLY v 114 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'k' and resid 128 through 130 Processing sheet with id=AL9, first strand: chain 'v' and resid 2 through 4 removed outlier: 6.355A pdb=" N GLN v 2 " --> pdb=" O LEU 6 50 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N ARG 6 52 " --> pdb=" O GLN v 2 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N TYR v 4 " --> pdb=" O ARG 6 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 6 15 " --> pdb=" O THR 6 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL 6 51 " --> pdb=" O PHE 6 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE 6 17 " --> pdb=" O VAL 6 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL 6 53 " --> pdb=" O ILE 6 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 6 19 " --> pdb=" O VAL 6 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 6 16 " --> pdb=" O ILE 6 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE 6 78 " --> pdb=" O GLY 6 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 6 18 " --> pdb=" O ILE 6 78 " (cutoff:3.500A) removed outlier: 8.555A pdb=" N VAL 6 80 " --> pdb=" O VAL 6 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER 6 20 " --> pdb=" O VAL 6 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE 6 82 " --> pdb=" O SER 6 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 6 79 " --> pdb=" O GLY 6 114 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'v' and resid 128 through 130 Processing sheet with id=AM2, first strand: chain '6' and resid 128 through 130 Processing sheet with id=AM3, first strand: chain 'P' and resid 2 through 4 removed outlier: 6.419A pdb=" N GLN P 2 " --> pdb=" O LEU a 50 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARG a 52 " --> pdb=" O GLN P 2 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TYR P 4 " --> pdb=" O ARG a 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N PHE a 15 " --> pdb=" O THR a 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL a 51 " --> pdb=" O PHE a 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE a 17 " --> pdb=" O VAL a 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL a 53 " --> pdb=" O ILE a 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA a 19 " --> pdb=" O VAL a 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY a 16 " --> pdb=" O ILE a 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE a 78 " --> pdb=" O GLY a 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL a 18 " --> pdb=" O ILE a 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL a 80 " --> pdb=" O VAL a 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER a 20 " --> pdb=" O VAL a 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE a 82 " --> pdb=" O SER a 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY a 79 " --> pdb=" O GLY a 114 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'P' and resid 111 through 118 removed outlier: 3.542A pdb=" N GLY P 79 " --> pdb=" O GLY P 114 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY P 16 " --> pdb=" O ILE P 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE P 78 " --> pdb=" O GLY P 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL P 18 " --> pdb=" O ILE P 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL P 80 " --> pdb=" O VAL P 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER P 20 " --> pdb=" O VAL P 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE P 82 " --> pdb=" O SER P 20 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE P 15 " --> pdb=" O THR P 49 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N VAL P 51 " --> pdb=" O PHE P 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE P 17 " --> pdb=" O VAL P 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL P 53 " --> pdb=" O ILE P 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA P 19 " --> pdb=" O VAL P 53 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ILE P 48 " --> pdb=" O GLN 7 2 " (cutoff:3.500A) removed outlier: 7.911A pdb=" N TYR 7 4 " --> pdb=" O ILE P 48 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N LEU P 50 " --> pdb=" O TYR 7 4 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'P' and resid 128 through 130 Processing sheet with id=AM6, first strand: chain 'a' and resid 2 through 4 removed outlier: 6.404A pdb=" N GLN a 2 " --> pdb=" O LEU l 50 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N ARG l 52 " --> pdb=" O GLN a 2 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N TYR a 4 " --> pdb=" O ARG l 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE l 15 " --> pdb=" O THR l 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL l 51 " --> pdb=" O PHE l 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE l 17 " --> pdb=" O VAL l 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL l 53 " --> pdb=" O ILE l 17 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA l 19 " --> pdb=" O VAL l 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY l 16 " --> pdb=" O ILE l 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE l 78 " --> pdb=" O GLY l 16 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL l 18 " --> pdb=" O ILE l 78 " (cutoff:3.500A) removed outlier: 8.556A pdb=" N VAL l 80 " --> pdb=" O VAL l 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER l 20 " --> pdb=" O VAL l 80 " (cutoff:3.500A) removed outlier: 12.043A pdb=" N ILE l 82 " --> pdb=" O SER l 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY l 79 " --> pdb=" O GLY l 114 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'a' and resid 128 through 130 Processing sheet with id=AM8, first strand: chain 'l' and resid 2 through 4 removed outlier: 6.539A pdb=" N GLN l 2 " --> pdb=" O LEU w 50 " (cutoff:3.500A) removed outlier: 7.916A pdb=" N ARG w 52 " --> pdb=" O GLN l 2 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N TYR l 4 " --> pdb=" O ARG w 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE w 15 " --> pdb=" O THR w 49 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL w 51 " --> pdb=" O PHE w 15 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ILE w 17 " --> pdb=" O VAL w 51 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N VAL w 53 " --> pdb=" O ILE w 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA w 19 " --> pdb=" O VAL w 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY w 16 " --> pdb=" O ILE w 76 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ILE w 78 " --> pdb=" O GLY w 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL w 18 " --> pdb=" O ILE w 78 " (cutoff:3.500A) removed outlier: 8.557A pdb=" N VAL w 80 " --> pdb=" O VAL w 18 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N SER w 20 " --> pdb=" O VAL w 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE w 82 " --> pdb=" O SER w 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY w 79 " --> pdb=" O GLY w 114 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'l' and resid 128 through 130 Processing sheet with id=AN1, first strand: chain 'w' and resid 2 through 4 removed outlier: 6.364A pdb=" N GLN w 2 " --> pdb=" O LEU 7 50 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N ARG 7 52 " --> pdb=" O GLN w 2 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N TYR w 4 " --> pdb=" O ARG 7 52 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N PHE 7 15 " --> pdb=" O THR 7 49 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N VAL 7 51 " --> pdb=" O PHE 7 15 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ILE 7 17 " --> pdb=" O VAL 7 51 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL 7 53 " --> pdb=" O ILE 7 17 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ALA 7 19 " --> pdb=" O VAL 7 53 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLY 7 16 " --> pdb=" O ILE 7 76 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N ILE 7 78 " --> pdb=" O GLY 7 16 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL 7 18 " --> pdb=" O ILE 7 78 " (cutoff:3.500A) removed outlier: 8.555A pdb=" N VAL 7 80 " --> pdb=" O VAL 7 18 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER 7 20 " --> pdb=" O VAL 7 80 " (cutoff:3.500A) removed outlier: 12.042A pdb=" N ILE 7 82 " --> pdb=" O SER 7 20 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 7 79 " --> pdb=" O GLY 7 114 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'w' and resid 128 through 130 Processing sheet with id=AN3, first strand: chain '7' and resid 128 through 130 4016 hydrogen bonds defined for protein. 11826 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: 30.57 Time building geometry restraints manager: 22.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 23877 1.34 - 1.45: 6966 1.45 - 1.57: 40557 1.57 - 1.69: 0 1.69 - 1.80: 300 Bond restraints: 71700 Sorted by residual: bond pdb=" CB MET j 146 " pdb=" CG MET j 146 " ideal model delta sigma weight residual 1.520 1.479 0.041 3.00e-02 1.11e+03 1.82e+00 bond pdb=" CB MET C 146 " pdb=" CG MET C 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.80e+00 bond pdb=" CB MET B 146 " pdb=" CG MET B 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.80e+00 bond pdb=" CB MET 4 146 " pdb=" CG MET 4 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.79e+00 bond pdb=" CB MET e 146 " pdb=" CG MET e 146 " ideal model delta sigma weight residual 1.520 1.480 0.040 3.00e-02 1.11e+03 1.79e+00 ... (remaining 71695 not shown) Histogram of bond angle deviations from ideal: 99.62 - 106.51: 1320 106.51 - 113.39: 40544 113.39 - 120.28: 27219 120.28 - 127.17: 27217 127.17 - 134.06: 600 Bond angle restraints: 96900 Sorted by residual: angle pdb=" C THR t 130 " pdb=" CA THR t 130 " pdb=" CB THR t 130 " ideal model delta sigma weight residual 114.41 120.05 -5.64 2.30e+00 1.89e-01 6.01e+00 angle pdb=" C THR r 130 " pdb=" CA THR r 130 " pdb=" CB THR r 130 " ideal model delta sigma weight residual 114.41 120.05 -5.64 2.30e+00 1.89e-01 6.01e+00 angle pdb=" C THR K 130 " pdb=" CA THR K 130 " pdb=" CB THR K 130 " ideal model delta sigma weight residual 114.41 120.04 -5.63 2.30e+00 1.89e-01 6.00e+00 angle pdb=" C THR M 130 " pdb=" CA THR M 130 " pdb=" CB THR M 130 " ideal model delta sigma weight residual 114.41 120.04 -5.63 2.30e+00 1.89e-01 5.99e+00 angle pdb=" C THR n 130 " pdb=" CA THR n 130 " pdb=" CB THR n 130 " ideal model delta sigma weight residual 114.41 120.04 -5.63 2.30e+00 1.89e-01 5.99e+00 ... (remaining 96895 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.91: 36481 15.91 - 31.81: 3959 31.81 - 47.72: 1800 47.72 - 63.62: 540 63.62 - 79.53: 240 Dihedral angle restraints: 43020 sinusoidal: 17040 harmonic: 25980 Sorted by residual: dihedral pdb=" CG ARG R 40 " pdb=" CD ARG R 40 " pdb=" NE ARG R 40 " pdb=" CZ ARG R 40 " ideal model delta sinusoidal sigma weight residual 180.00 137.25 42.75 2 1.50e+01 4.44e-03 9.83e+00 dihedral pdb=" CG ARG 2 40 " pdb=" CD ARG 2 40 " pdb=" NE ARG 2 40 " pdb=" CZ ARG 2 40 " ideal model delta sinusoidal sigma weight residual 180.00 137.26 42.74 2 1.50e+01 4.44e-03 9.83e+00 dihedral pdb=" CG ARG I 40 " pdb=" CD ARG I 40 " pdb=" NE ARG I 40 " pdb=" CZ ARG I 40 " ideal model delta sinusoidal sigma weight residual 180.00 137.28 42.72 2 1.50e+01 4.44e-03 9.82e+00 ... (remaining 43017 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 4858 0.030 - 0.061: 3495 0.061 - 0.091: 1695 0.091 - 0.121: 796 0.121 - 0.151: 376 Chirality restraints: 11220 Sorted by residual: chirality pdb=" CA PRO B 60 " pdb=" N PRO B 60 " pdb=" C PRO B 60 " pdb=" CB PRO B 60 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.72e-01 chirality pdb=" CA PRO 3 60 " pdb=" N PRO 3 60 " pdb=" C PRO 3 60 " pdb=" CB PRO 3 60 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.66e-01 chirality pdb=" CA PRO L 60 " pdb=" N PRO L 60 " pdb=" C PRO L 60 " pdb=" CB PRO L 60 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.64e-01 ... (remaining 11217 not shown) Planarity restraints: 12540 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR e 86 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.10e+00 pdb=" N PRO e 87 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO e 87 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO e 87 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR O 86 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.10e+00 pdb=" N PRO O 87 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO O 87 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO O 87 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR v 86 " 0.033 5.00e-02 4.00e+02 5.06e-02 4.09e+00 pdb=" N PRO v 87 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO v 87 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO v 87 " 0.028 5.00e-02 4.00e+02 ... (remaining 12537 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.78: 13470 2.78 - 3.31: 63869 3.31 - 3.84: 120110 3.84 - 4.37: 140082 4.37 - 4.90: 237291 Nonbonded interactions: 574822 Sorted by model distance: nonbonded pdb=" OD1 ASP x 28 " pdb=" NH1 ARG x 29 " model vdw 2.256 2.520 nonbonded pdb=" OD1 ASP g 28 " pdb=" NH1 ARG g 29 " model vdw 2.256 2.520 nonbonded pdb=" OD1 ASP K 28 " pdb=" NH1 ARG K 29 " model vdw 2.256 2.520 nonbonded pdb=" OD1 ASP s 28 " pdb=" NH1 ARG s 29 " model vdw 2.256 2.520 nonbonded pdb=" OD1 ASP A 28 " pdb=" NH1 ARG A 29 " model vdw 2.256 2.520 ... (remaining 574817 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 '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' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 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: 1.610 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 10.260 Check model and map are aligned: 0.760 Set scattering table: 0.480 Process input model: 145.110 Find NCS groups from input model: 4.210 Set up NCS constraints: 1.000 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:10.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 173.970 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 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 : 0.007 0.041 71700 Z= 0.468 Angle : 0.723 6.784 96900 Z= 0.413 Chirality : 0.054 0.151 11220 Planarity : 0.006 0.051 12540 Dihedral : 17.992 79.526 26340 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 4.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 2.56 % Allowed : 17.44 % Favored : 80.00 % Cbeta Deviations : 0.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.72 (0.09), residues: 9120 helix: 2.58 (0.08), residues: 4620 sheet: 1.20 (0.11), residues: 2220 loop : 0.88 (0.15), residues: 2280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP h 137 HIS 0.005 0.002 HIS q 41 PHE 0.013 0.002 PHE M 89 TYR 0.011 0.004 TYR G 4 ARG 0.006 0.001 ARG K 29 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2038 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1854 time to evaluate : 6.044 Fit side-chains REVERT: A 71 ASP cc_start: 0.7474 (p0) cc_final: 0.7262 (p0) REVERT: A 135 LYS cc_start: 0.8661 (mptt) cc_final: 0.8305 (mmmt) REVERT: B 44 ARG cc_start: 0.7766 (mtp-110) cc_final: 0.7413 (mtp180) REVERT: B 135 LYS cc_start: 0.8768 (mptt) cc_final: 0.8501 (mptp) REVERT: B 146 MET cc_start: 0.8639 (mmm) cc_final: 0.8340 (mmm) REVERT: D 102 ASN cc_start: 0.8216 (m-40) cc_final: 0.7957 (m110) REVERT: E 135 LYS cc_start: 0.8266 (mptt) cc_final: 0.8045 (mmmm) REVERT: E 146 MET cc_start: 0.8557 (mmm) cc_final: 0.8288 (mmm) REVERT: F 102 ASN cc_start: 0.8148 (m-40) cc_final: 0.7910 (m-40) REVERT: F 135 LYS cc_start: 0.8575 (mptt) cc_final: 0.8327 (mmmm) REVERT: Q 14 ARG cc_start: 0.8247 (mtm180) cc_final: 0.8026 (mtm180) REVERT: b 102 ASN cc_start: 0.8337 (m-40) cc_final: 0.8136 (m110) REVERT: b 104 SER cc_start: 0.9177 (t) cc_final: 0.8914 (t) REVERT: b 135 LYS cc_start: 0.8609 (mptt) cc_final: 0.8285 (mmmm) REVERT: b 138 GLU cc_start: 0.7555 (mp0) cc_final: 0.6973 (mp0) REVERT: m 135 LYS cc_start: 0.8615 (mptt) cc_final: 0.8402 (mptp) REVERT: x 135 LYS cc_start: 0.8465 (mptt) cc_final: 0.8083 (mptp) REVERT: G 102 ASN cc_start: 0.8188 (m-40) cc_final: 0.7971 (m-40) REVERT: G 135 LYS cc_start: 0.8610 (mptt) cc_final: 0.8291 (mmmm) REVERT: c 104 SER cc_start: 0.9079 (t) cc_final: 0.8807 (t) REVERT: c 135 LYS cc_start: 0.8664 (mptt) cc_final: 0.8369 (mmmm) REVERT: n 135 LYS cc_start: 0.8745 (mptt) cc_final: 0.8542 (mptp) REVERT: y 135 LYS cc_start: 0.8687 (mptt) cc_final: 0.8297 (mptp) REVERT: H 32 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7269 (mp0) REVERT: H 104 SER cc_start: 0.9246 (t) cc_final: 0.9042 (t) REVERT: H 132 HIS cc_start: 0.8605 (m-70) cc_final: 0.8399 (m170) REVERT: H 135 LYS cc_start: 0.8716 (mptt) cc_final: 0.8399 (mmmt) REVERT: S 1 MET cc_start: 0.8027 (ttp) cc_final: 0.7805 (ttp) REVERT: S 135 LYS cc_start: 0.8727 (mptt) cc_final: 0.8509 (mptp) REVERT: S 146 MET cc_start: 0.8715 (mmm) cc_final: 0.8418 (mmm) REVERT: o 146 MET cc_start: 0.8719 (mmm) cc_final: 0.8512 (mmm) REVERT: T 146 MET cc_start: 0.8722 (mmm) cc_final: 0.8459 (mmm) REVERT: e 108 ARG cc_start: 0.8496 (mtp180) cc_final: 0.8271 (mtm180) REVERT: p 102 ASN cc_start: 0.8292 (m-40) cc_final: 0.8090 (m110) REVERT: 0 1 MET cc_start: 0.8003 (ttp) cc_final: 0.7801 (ttm) REVERT: 0 130 THR cc_start: 0.7766 (m) cc_final: 0.7462 (m) REVERT: 0 135 LYS cc_start: 0.8385 (mptt) cc_final: 0.8109 (mmmt) REVERT: J 1 MET cc_start: 0.8192 (ttp) cc_final: 0.7992 (ttm) REVERT: U 146 MET cc_start: 0.8690 (mmm) cc_final: 0.8291 (mmm) REVERT: f 135 LYS cc_start: 0.8689 (mptt) cc_final: 0.8477 (mptp) REVERT: 1 102 ASN cc_start: 0.8260 (m-40) cc_final: 0.8053 (m110) REVERT: 1 108 ARG cc_start: 0.8527 (mtp180) cc_final: 0.8249 (mtp180) REVERT: 1 135 LYS cc_start: 0.8654 (mptt) cc_final: 0.8363 (mmmt) REVERT: V 1 MET cc_start: 0.8025 (ttp) cc_final: 0.7685 (ttm) REVERT: V 108 ARG cc_start: 0.8496 (mtp180) cc_final: 0.8162 (mtp-110) REVERT: V 135 LYS cc_start: 0.8409 (mptt) cc_final: 0.8132 (mmmm) REVERT: r 71 ASP cc_start: 0.7513 (p0) cc_final: 0.7281 (p0) REVERT: r 121 LEU cc_start: 0.8735 (tp) cc_final: 0.8496 (tp) REVERT: 2 104 SER cc_start: 0.9296 (t) cc_final: 0.8969 (t) REVERT: 2 109 LYS cc_start: 0.8772 (ttmt) cc_final: 0.8502 (ttmm) REVERT: 2 130 THR cc_start: 0.8389 (m) cc_final: 0.7956 (m) REVERT: 2 135 LYS cc_start: 0.8776 (mptt) cc_final: 0.8542 (mmmm) REVERT: W 102 ASN cc_start: 0.8257 (m-40) cc_final: 0.8043 (m110) REVERT: h 108 ARG cc_start: 0.8466 (mtp180) cc_final: 0.8221 (mmm-85) REVERT: h 135 LYS cc_start: 0.8706 (mptt) cc_final: 0.8446 (mmtt) REVERT: s 102 ASN cc_start: 0.8293 (m-40) cc_final: 0.8076 (m-40) REVERT: s 121 LEU cc_start: 0.8857 (tp) cc_final: 0.8572 (tp) REVERT: 3 104 SER cc_start: 0.9235 (t) cc_final: 0.9008 (t) REVERT: 3 109 LYS cc_start: 0.8853 (ttmt) cc_final: 0.8503 (ttmm) REVERT: 3 130 THR cc_start: 0.8511 (m) cc_final: 0.8072 (m) REVERT: 3 135 LYS cc_start: 0.8801 (mptt) cc_final: 0.8553 (mmmm) REVERT: M 1 MET cc_start: 0.8180 (ttp) cc_final: 0.7815 (ttm) REVERT: M 135 LYS cc_start: 0.8586 (mptt) cc_final: 0.8301 (mmmm) REVERT: X 135 LYS cc_start: 0.8632 (mptt) cc_final: 0.8366 (mmmm) REVERT: i 58 GLU cc_start: 0.7871 (mp0) cc_final: 0.7635 (mp0) REVERT: i 109 LYS cc_start: 0.8877 (ttmt) cc_final: 0.8582 (ttmp) REVERT: i 130 THR cc_start: 0.8406 (m) cc_final: 0.8023 (m) REVERT: i 135 LYS cc_start: 0.8595 (mptt) cc_final: 0.8312 (mmmm) REVERT: t 102 ASN cc_start: 0.8232 (m-40) cc_final: 0.8018 (t0) REVERT: 4 1 MET cc_start: 0.8280 (ttp) cc_final: 0.8046 (ttm) REVERT: N 135 LYS cc_start: 0.8633 (mptt) cc_final: 0.8294 (mmmm) REVERT: Y 91 TYR cc_start: 0.8562 (m-80) cc_final: 0.8340 (m-80) REVERT: 5 29 ARG cc_start: 0.8002 (mmp80) cc_final: 0.7795 (mmp80) REVERT: 5 52 ARG cc_start: 0.8087 (mtt90) cc_final: 0.7718 (mtt-85) REVERT: O 14 ARG cc_start: 0.8088 (mtm180) cc_final: 0.7832 (mtm110) REVERT: O 135 LYS cc_start: 0.8714 (mptt) cc_final: 0.8340 (mmmm) REVERT: Z 102 ASN cc_start: 0.8294 (m-40) cc_final: 0.8090 (m110) REVERT: Z 135 LYS cc_start: 0.8707 (mptt) cc_final: 0.8442 (mmmm) REVERT: k 130 THR cc_start: 0.8433 (m) cc_final: 0.7976 (m) REVERT: P 91 TYR cc_start: 0.8789 (m-80) cc_final: 0.8476 (m-80) REVERT: P 135 LYS cc_start: 0.8791 (mptt) cc_final: 0.8497 (mmmm) REVERT: l 102 ASN cc_start: 0.8243 (m-40) cc_final: 0.7962 (m110) REVERT: w 102 ASN cc_start: 0.8395 (m-40) cc_final: 0.8037 (m-40) REVERT: 7 146 MET cc_start: 0.8622 (mmm) cc_final: 0.8328 (mmm) outliers start: 184 outliers final: 92 residues processed: 1977 average time/residue: 1.6190 time to fit residues: 4095.6758 Evaluate side-chains 1667 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 1574 time to evaluate : 6.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 152 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 152 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 759 optimal weight: 1.9990 chunk 682 optimal weight: 4.9990 chunk 378 optimal weight: 7.9990 chunk 233 optimal weight: 10.0000 chunk 460 optimal weight: 3.9990 chunk 364 optimal weight: 4.9990 chunk 705 optimal weight: 6.9990 chunk 272 optimal weight: 9.9990 chunk 428 optimal weight: 3.9990 chunk 525 optimal weight: 10.0000 chunk 817 optimal weight: 9.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 102 ASN b 132 HIS m 132 HIS x 88 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 132 HIS S 102 ASN I 132 HIS e 102 ASN f 102 ASN q 132 HIS V 123 GLN W 123 GLN 3 132 HIS Y 2 GLN k 132 HIS v 2 GLN l 132 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8385 moved from start: 0.1780 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 71700 Z= 0.285 Angle : 0.603 6.292 96900 Z= 0.331 Chirality : 0.051 0.150 11220 Planarity : 0.006 0.052 12540 Dihedral : 5.558 64.759 10117 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 3.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 4.04 % Allowed : 15.96 % Favored : 80.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.71 (0.09), residues: 9120 helix: 2.63 (0.08), residues: 4560 sheet: 1.07 (0.11), residues: 2220 loop : 0.94 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP s 137 HIS 0.008 0.001 HIS D 41 PHE 0.017 0.002 PHE r 89 TYR 0.014 0.003 TYR d 91 ARG 0.008 0.001 ARG 6 29 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1974 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1683 time to evaluate : 6.111 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8679 (mptt) cc_final: 0.8366 (mmmt) REVERT: B 5 GLU cc_start: 0.7438 (OUTLIER) cc_final: 0.7096 (pp20) REVERT: B 130 THR cc_start: 0.7823 (m) cc_final: 0.7542 (m) REVERT: B 135 LYS cc_start: 0.8668 (mptt) cc_final: 0.8424 (mptp) REVERT: C 146 MET cc_start: 0.8986 (mmm) cc_final: 0.8669 (mmm) REVERT: D 102 ASN cc_start: 0.8180 (m-40) cc_final: 0.7927 (m110) REVERT: D 146 MET cc_start: 0.8918 (mmm) cc_final: 0.8371 (mmm) REVERT: E 58 GLU cc_start: 0.8088 (mp0) cc_final: 0.7802 (mp0) REVERT: F 135 LYS cc_start: 0.8640 (mptt) cc_final: 0.8315 (mmmt) REVERT: Q 11 GLU cc_start: 0.7190 (OUTLIER) cc_final: 0.6915 (tm-30) REVERT: Q 14 ARG cc_start: 0.8233 (mtm180) cc_final: 0.8012 (mtm180) REVERT: b 102 ASN cc_start: 0.8369 (m-40) cc_final: 0.8137 (m110) REVERT: b 104 SER cc_start: 0.9138 (t) cc_final: 0.8875 (t) REVERT: b 135 LYS cc_start: 0.8652 (mptt) cc_final: 0.8378 (mmmm) REVERT: x 135 LYS cc_start: 0.8628 (mptt) cc_final: 0.8333 (mptp) REVERT: G 135 LYS cc_start: 0.8642 (mptt) cc_final: 0.8308 (mmmt) REVERT: R 146 MET cc_start: 0.8903 (mmm) cc_final: 0.8583 (mmm) REVERT: c 135 LYS cc_start: 0.8621 (mptt) cc_final: 0.8363 (mmmm) REVERT: y 32 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7353 (mp0) REVERT: y 135 LYS cc_start: 0.8661 (mptt) cc_final: 0.8344 (mptp) REVERT: H 135 LYS cc_start: 0.8690 (mptt) cc_final: 0.8367 (mmmt) REVERT: S 130 THR cc_start: 0.7866 (m) cc_final: 0.7569 (m) REVERT: S 135 LYS cc_start: 0.8687 (mptt) cc_final: 0.8458 (mptp) REVERT: d 132 HIS cc_start: 0.8515 (m-70) cc_final: 0.8291 (m90) REVERT: d 138 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.6947 (mp0) REVERT: d 146 MET cc_start: 0.8964 (mmm) cc_final: 0.8728 (mmm) REVERT: o 102 ASN cc_start: 0.8200 (m-40) cc_final: 0.7919 (m110) REVERT: o 146 MET cc_start: 0.8693 (mmm) cc_final: 0.8463 (mmm) REVERT: T 146 MET cc_start: 0.8722 (mmm) cc_final: 0.8378 (mmm) REVERT: p 102 ASN cc_start: 0.8313 (m-40) cc_final: 0.8082 (m110) REVERT: 0 135 LYS cc_start: 0.8654 (mptt) cc_final: 0.8337 (mmmt) REVERT: J 1 MET cc_start: 0.8058 (ttp) cc_final: 0.7742 (ttm) REVERT: U 146 MET cc_start: 0.8701 (mmm) cc_final: 0.8366 (mmm) REVERT: 1 102 ASN cc_start: 0.8290 (m-40) cc_final: 0.8058 (m110) REVERT: 1 135 LYS cc_start: 0.8651 (mptt) cc_final: 0.8380 (mmmt) REVERT: K 146 MET cc_start: 0.8961 (mmm) cc_final: 0.8670 (mmm) REVERT: V 1 MET cc_start: 0.8165 (ttp) cc_final: 0.7950 (ttm) REVERT: g 108 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7582 (mtm-85) REVERT: g 135 LYS cc_start: 0.8698 (mptt) cc_final: 0.8462 (mmtt) REVERT: r 108 ARG cc_start: 0.8606 (OUTLIER) cc_final: 0.8289 (mtm180) REVERT: r 121 LEU cc_start: 0.8727 (tp) cc_final: 0.8519 (tp) REVERT: 2 1 MET cc_start: 0.7854 (ttp) cc_final: 0.7543 (ttp) REVERT: 2 130 THR cc_start: 0.7968 (m) cc_final: 0.7730 (m) REVERT: 2 135 LYS cc_start: 0.8659 (mptt) cc_final: 0.8412 (mmmm) REVERT: L 11 GLU cc_start: 0.7047 (OUTLIER) cc_final: 0.6671 (mp0) REVERT: L 135 LYS cc_start: 0.8639 (mmtm) cc_final: 0.8330 (mmmm) REVERT: W 102 ASN cc_start: 0.8289 (m-40) cc_final: 0.8083 (m-40) REVERT: s 71 ASP cc_start: 0.7777 (p0) cc_final: 0.7572 (p0) REVERT: s 102 ASN cc_start: 0.8287 (m-40) cc_final: 0.8045 (m-40) REVERT: s 121 LEU cc_start: 0.8676 (tp) cc_final: 0.8404 (tp) REVERT: 3 135 LYS cc_start: 0.8663 (mptt) cc_final: 0.8416 (mmmm) REVERT: M 135 LYS cc_start: 0.8719 (mptt) cc_final: 0.8381 (mmmm) REVERT: X 135 LYS cc_start: 0.8626 (mptt) cc_final: 0.8386 (mmmm) REVERT: i 108 ARG cc_start: 0.8572 (mtp180) cc_final: 0.8278 (mmm-85) REVERT: i 130 THR cc_start: 0.7762 (m) cc_final: 0.7489 (m) REVERT: t 102 ASN cc_start: 0.8262 (m-40) cc_final: 0.7877 (t0) REVERT: N 135 LYS cc_start: 0.8651 (mptt) cc_final: 0.8354 (mmmm) REVERT: Y 7 LYS cc_start: 0.8258 (mmtt) cc_final: 0.8007 (mtmp) REVERT: u 102 ASN cc_start: 0.8410 (m-40) cc_final: 0.8012 (m-40) REVERT: 5 1 MET cc_start: 0.7771 (ttp) cc_final: 0.7515 (ttm) REVERT: 5 70 GLU cc_start: 0.6560 (pm20) cc_final: 0.6141 (pp20) REVERT: 5 102 ASN cc_start: 0.8290 (m-40) cc_final: 0.7988 (m110) REVERT: 5 146 MET cc_start: 0.8781 (mmm) cc_final: 0.8459 (tpp) REVERT: O 135 LYS cc_start: 0.8741 (mptt) cc_final: 0.8396 (mmmm) REVERT: Z 135 LYS cc_start: 0.8621 (mptt) cc_final: 0.8384 (mmmm) REVERT: k 108 ARG cc_start: 0.8600 (mtp180) cc_final: 0.8250 (mmm-85) REVERT: k 130 THR cc_start: 0.7749 (m) cc_final: 0.7482 (m) REVERT: v 44 ARG cc_start: 0.7848 (mtp85) cc_final: 0.7560 (mtm180) REVERT: v 102 ASN cc_start: 0.8257 (m-40) cc_final: 0.8002 (t0) REVERT: 6 32 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.7242 (mp0) REVERT: P 91 TYR cc_start: 0.8657 (m-80) cc_final: 0.8451 (m-80) REVERT: P 135 LYS cc_start: 0.8676 (mptt) cc_final: 0.8377 (mmmm) REVERT: P 154 ARG cc_start: 0.6332 (OUTLIER) cc_final: 0.5700 (ttm-80) REVERT: w 102 ASN cc_start: 0.8394 (m-40) cc_final: 0.8013 (m-40) REVERT: 7 102 ASN cc_start: 0.8285 (m-40) cc_final: 0.8046 (m110) REVERT: 7 151 LYS cc_start: 0.8262 (ttmp) cc_final: 0.8059 (ttpt) outliers start: 291 outliers final: 158 residues processed: 1847 average time/residue: 1.5695 time to fit residues: 3739.1501 Evaluate side-chains 1748 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1581 time to evaluate : 6.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 SER Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 32 GLU Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 9 THR Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 98 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 32 GLU Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain 5 residue 7 LYS Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 454 optimal weight: 5.9990 chunk 253 optimal weight: 4.9990 chunk 680 optimal weight: 9.9990 chunk 556 optimal weight: 5.9990 chunk 225 optimal weight: 10.0000 chunk 818 optimal weight: 7.9990 chunk 884 optimal weight: 8.9990 chunk 729 optimal weight: 9.9990 chunk 811 optimal weight: 5.9990 chunk 279 optimal weight: 9.9990 chunk 656 optimal weight: 10.0000 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 102 ASN E 102 ASN ** Q 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 88 HIS S 102 ASN ** z 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 102 ASN f 102 ASN V 123 GLN 2 132 HIS W 123 GLN t 102 ASN Y 2 GLN j 132 HIS v 2 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.2003 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 71700 Z= 0.397 Angle : 0.693 7.626 96900 Z= 0.380 Chirality : 0.054 0.164 11220 Planarity : 0.007 0.061 12540 Dihedral : 5.656 64.670 10099 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 4.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 4.96 % Allowed : 16.74 % Favored : 78.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.99 (0.09), residues: 9120 helix: 2.13 (0.08), residues: 4740 sheet: 0.90 (0.11), residues: 2220 loop : 0.04 (0.15), residues: 2160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.003 TRP 1 137 HIS 0.009 0.002 HIS o 41 PHE 0.018 0.002 PHE r 89 TYR 0.021 0.005 TYR t 91 ARG 0.010 0.001 ARG C 29 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1950 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1593 time to evaluate : 6.157 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8686 (mptt) cc_final: 0.8383 (mmmm) REVERT: B 5 GLU cc_start: 0.7504 (OUTLIER) cc_final: 0.7155 (pp20) REVERT: B 122 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.6991 (tp30) REVERT: B 135 LYS cc_start: 0.8653 (mptt) cc_final: 0.8397 (mptp) REVERT: D 102 ASN cc_start: 0.8213 (m-40) cc_final: 0.7965 (m110) REVERT: D 146 MET cc_start: 0.8867 (mmm) cc_final: 0.8316 (mmm) REVERT: E 11 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6807 (mp0) REVERT: E 58 GLU cc_start: 0.8115 (mp0) cc_final: 0.7809 (mp0) REVERT: F 135 LYS cc_start: 0.8654 (mptt) cc_final: 0.8353 (mmmt) REVERT: Q 11 GLU cc_start: 0.7156 (OUTLIER) cc_final: 0.6901 (tm-30) REVERT: Q 14 ARG cc_start: 0.8265 (mtm180) cc_final: 0.8015 (mtm180) REVERT: b 104 SER cc_start: 0.9179 (t) cc_final: 0.8925 (t) REVERT: b 135 LYS cc_start: 0.8649 (mptt) cc_final: 0.8367 (mmmm) REVERT: x 135 LYS cc_start: 0.8623 (mptt) cc_final: 0.8367 (mptp) REVERT: G 135 LYS cc_start: 0.8665 (mptt) cc_final: 0.8346 (mmmt) REVERT: R 146 MET cc_start: 0.8880 (mmm) cc_final: 0.8540 (mmm) REVERT: c 135 LYS cc_start: 0.8660 (mptt) cc_final: 0.8385 (mmmm) REVERT: c 146 MET cc_start: 0.8874 (mmm) cc_final: 0.8583 (mmm) REVERT: n 44 ARG cc_start: 0.7690 (OUTLIER) cc_final: 0.7452 (mtp180) REVERT: y 135 LYS cc_start: 0.8641 (mptt) cc_final: 0.8392 (mptp) REVERT: H 135 LYS cc_start: 0.8692 (mptt) cc_final: 0.8386 (mmmm) REVERT: S 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8377 (mptp) REVERT: d 146 MET cc_start: 0.8990 (mmm) cc_final: 0.8745 (mmm) REVERT: o 102 ASN cc_start: 0.8218 (m-40) cc_final: 0.7959 (m110) REVERT: o 146 MET cc_start: 0.8792 (mmm) cc_final: 0.8461 (mmm) REVERT: I 138 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7420 (mp0) REVERT: T 135 LYS cc_start: 0.8744 (OUTLIER) cc_final: 0.8320 (mptp) REVERT: p 102 ASN cc_start: 0.8328 (m-40) cc_final: 0.8111 (m110) REVERT: 0 122 GLU cc_start: 0.7033 (OUTLIER) cc_final: 0.6724 (mp0) REVERT: 0 135 LYS cc_start: 0.8620 (mptt) cc_final: 0.8353 (mmmt) REVERT: J 1 MET cc_start: 0.8163 (ttp) cc_final: 0.7962 (ttp) REVERT: q 32 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.7036 (mp0) REVERT: 1 102 ASN cc_start: 0.8229 (m-40) cc_final: 0.8018 (m110) REVERT: 1 135 LYS cc_start: 0.8665 (mptt) cc_final: 0.8406 (mmmt) REVERT: K 146 MET cc_start: 0.8922 (mmm) cc_final: 0.8701 (mmm) REVERT: V 1 MET cc_start: 0.8304 (ttp) cc_final: 0.8082 (ttm) REVERT: g 108 ARG cc_start: 0.8488 (OUTLIER) cc_final: 0.7660 (mtm-85) REVERT: g 135 LYS cc_start: 0.8687 (mptt) cc_final: 0.8377 (mmmm) REVERT: r 108 ARG cc_start: 0.8655 (OUTLIER) cc_final: 0.8347 (mtm180) REVERT: r 122 GLU cc_start: 0.7248 (OUTLIER) cc_final: 0.6575 (mp0) REVERT: 2 1 MET cc_start: 0.7895 (ttp) cc_final: 0.7562 (ttp) REVERT: L 11 GLU cc_start: 0.6996 (OUTLIER) cc_final: 0.6626 (mp0) REVERT: L 135 LYS cc_start: 0.8653 (mmtm) cc_final: 0.8345 (mmmm) REVERT: h 45 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.7199 (tm-30) REVERT: s 122 GLU cc_start: 0.7245 (OUTLIER) cc_final: 0.6817 (mp0) REVERT: 3 130 THR cc_start: 0.8214 (m) cc_final: 0.7914 (m) REVERT: M 108 ARG cc_start: 0.8451 (mtp180) cc_final: 0.8095 (mtp-110) REVERT: M 135 LYS cc_start: 0.8775 (mptt) cc_final: 0.8435 (mmmm) REVERT: X 135 LYS cc_start: 0.8635 (mptt) cc_final: 0.8413 (mmmm) REVERT: i 108 ARG cc_start: 0.8596 (mtp180) cc_final: 0.8279 (mmm-85) REVERT: t 108 ARG cc_start: 0.8548 (mtp180) cc_final: 0.8252 (mtp-110) REVERT: N 135 LYS cc_start: 0.8726 (mptt) cc_final: 0.8415 (mmmm) REVERT: Y 7 LYS cc_start: 0.8296 (mmtt) cc_final: 0.8070 (mtmp) REVERT: u 102 ASN cc_start: 0.8405 (m-40) cc_final: 0.8034 (m-40) REVERT: 5 1 MET cc_start: 0.7843 (ttp) cc_final: 0.7579 (ttm) REVERT: 5 70 GLU cc_start: 0.6715 (pm20) cc_final: 0.6215 (pp20) REVERT: 5 102 ASN cc_start: 0.8318 (m-40) cc_final: 0.8099 (m110) REVERT: 5 146 MET cc_start: 0.8895 (mmm) cc_final: 0.8647 (mmm) REVERT: O 135 LYS cc_start: 0.8786 (mptt) cc_final: 0.8409 (mmmm) REVERT: Z 135 LYS cc_start: 0.8637 (mptt) cc_final: 0.8414 (mmmm) REVERT: k 108 ARG cc_start: 0.8611 (mtp180) cc_final: 0.8289 (mmm-85) REVERT: v 44 ARG cc_start: 0.7989 (mtp85) cc_final: 0.7703 (mtm180) REVERT: v 98 LYS cc_start: 0.8663 (tttp) cc_final: 0.8368 (ttpp) REVERT: v 102 ASN cc_start: 0.8234 (m-40) cc_final: 0.7981 (m110) REVERT: v 108 ARG cc_start: 0.8494 (mtp180) cc_final: 0.8204 (mtp-110) REVERT: 6 32 GLU cc_start: 0.7475 (OUTLIER) cc_final: 0.7257 (mp0) REVERT: P 135 LYS cc_start: 0.8710 (mptt) cc_final: 0.8408 (mmmm) REVERT: P 154 ARG cc_start: 0.6385 (OUTLIER) cc_final: 0.5821 (ttm-80) REVERT: w 102 ASN cc_start: 0.8376 (m-40) cc_final: 0.8015 (m-40) REVERT: 7 102 ASN cc_start: 0.8316 (m-40) cc_final: 0.8084 (m110) REVERT: 7 151 LYS cc_start: 0.8295 (ttmp) cc_final: 0.8071 (ttpt) outliers start: 357 outliers final: 223 residues processed: 1807 average time/residue: 1.5666 time to fit residues: 3652.9443 Evaluate side-chains 1818 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1578 time to evaluate : 6.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 32 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 7 LYS Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 66 LEU Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 138 GLU Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 7 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 44 ARG Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 20 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 138 GLU Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 151 LYS Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 28 ASP Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 98 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 5 GLU Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 32 GLU Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain k residue 152 SER Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 32 GLU Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 32 GLU Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 808 optimal weight: 0.7980 chunk 615 optimal weight: 10.0000 chunk 424 optimal weight: 10.0000 chunk 90 optimal weight: 0.8980 chunk 390 optimal weight: 0.0030 chunk 549 optimal weight: 6.9990 chunk 821 optimal weight: 8.9990 chunk 869 optimal weight: 8.9990 chunk 429 optimal weight: 6.9990 chunk 778 optimal weight: 8.9990 chunk 234 optimal weight: 7.9990 overall best weight: 3.1394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN e 132 HIS f 102 ASN f 132 HIS K 132 HIS V 123 GLN 2 132 HIS L 132 HIS W 123 GLN 3 132 HIS Y 2 GLN 5 132 HIS 7 132 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8373 moved from start: 0.2147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 71700 Z= 0.234 Angle : 0.556 5.072 96900 Z= 0.305 Chirality : 0.048 0.139 11220 Planarity : 0.005 0.053 12540 Dihedral : 5.334 60.879 10097 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 3.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 4.06 % Allowed : 17.74 % Favored : 78.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.58 (0.09), residues: 9120 helix: 2.57 (0.08), residues: 4560 sheet: 0.95 (0.11), residues: 2220 loop : 0.87 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP 2 137 HIS 0.006 0.001 HIS o 41 PHE 0.015 0.002 PHE r 89 TYR 0.011 0.003 TYR 7 4 ARG 0.005 0.001 ARG C 29 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1919 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1627 time to evaluate : 6.191 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8641 (mptt) cc_final: 0.8379 (mmmm) REVERT: B 5 GLU cc_start: 0.7491 (OUTLIER) cc_final: 0.7149 (pp20) REVERT: B 122 GLU cc_start: 0.7650 (OUTLIER) cc_final: 0.6926 (tp30) REVERT: B 135 LYS cc_start: 0.8633 (mptt) cc_final: 0.8356 (mptp) REVERT: B 146 MET cc_start: 0.8891 (mmm) cc_final: 0.8541 (mmm) REVERT: C 146 MET cc_start: 0.8977 (mmm) cc_final: 0.8650 (mmm) REVERT: D 102 ASN cc_start: 0.8187 (m-40) cc_final: 0.7923 (m110) REVERT: D 146 MET cc_start: 0.8923 (mmm) cc_final: 0.8412 (mmm) REVERT: E 58 GLU cc_start: 0.8054 (mp0) cc_final: 0.7772 (mp0) REVERT: F 135 LYS cc_start: 0.8650 (mptt) cc_final: 0.8342 (mmmt) REVERT: Q 11 GLU cc_start: 0.7144 (OUTLIER) cc_final: 0.6877 (tm-30) REVERT: Q 14 ARG cc_start: 0.8266 (mtm180) cc_final: 0.8025 (mtm180) REVERT: b 135 LYS cc_start: 0.8626 (mptt) cc_final: 0.8347 (mmmm) REVERT: x 135 LYS cc_start: 0.8602 (mptt) cc_final: 0.8304 (mptp) REVERT: G 135 LYS cc_start: 0.8666 (mptt) cc_final: 0.8339 (mmmt) REVERT: c 122 GLU cc_start: 0.7077 (OUTLIER) cc_final: 0.6785 (mt-10) REVERT: c 135 LYS cc_start: 0.8656 (mptt) cc_final: 0.8368 (mmmm) REVERT: y 135 LYS cc_start: 0.8613 (mptt) cc_final: 0.8339 (mptp) REVERT: H 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8384 (mmmm) REVERT: S 135 LYS cc_start: 0.8634 (mptt) cc_final: 0.8352 (mptp) REVERT: S 138 GLU cc_start: 0.7662 (OUTLIER) cc_final: 0.7437 (mp0) REVERT: S 146 MET cc_start: 0.8919 (mmm) cc_final: 0.8584 (mmm) REVERT: d 146 MET cc_start: 0.9011 (mmm) cc_final: 0.8704 (mmm) REVERT: o 102 ASN cc_start: 0.8190 (m-40) cc_final: 0.7928 (m110) REVERT: o 146 MET cc_start: 0.8786 (mmm) cc_final: 0.8462 (mmm) REVERT: p 70 GLU cc_start: 0.6037 (OUTLIER) cc_final: 0.5562 (pp20) REVERT: p 102 ASN cc_start: 0.8337 (m-40) cc_final: 0.8103 (m110) REVERT: 0 135 LYS cc_start: 0.8587 (mptt) cc_final: 0.8323 (mmmt) REVERT: J 11 GLU cc_start: 0.6885 (OUTLIER) cc_final: 0.6473 (mp0) REVERT: 1 102 ASN cc_start: 0.8295 (m-40) cc_final: 0.8009 (m110) REVERT: 1 135 LYS cc_start: 0.8610 (mptt) cc_final: 0.8363 (mmmt) REVERT: K 146 MET cc_start: 0.8982 (mmm) cc_final: 0.8757 (mmm) REVERT: g 135 LYS cc_start: 0.8668 (mptt) cc_final: 0.8365 (mmmm) REVERT: r 108 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8235 (mtm180) REVERT: 2 1 MET cc_start: 0.7868 (ttp) cc_final: 0.7516 (ttp) REVERT: L 11 GLU cc_start: 0.6989 (OUTLIER) cc_final: 0.6627 (mp0) REVERT: L 135 LYS cc_start: 0.8622 (mmtm) cc_final: 0.8313 (mmmm) REVERT: L 146 MET cc_start: 0.8993 (mmm) cc_final: 0.8675 (mmm) REVERT: h 45 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.7188 (tm-30) REVERT: s 108 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.8240 (mtm180) REVERT: s 122 GLU cc_start: 0.7198 (OUTLIER) cc_final: 0.6852 (mp0) REVERT: M 108 ARG cc_start: 0.8397 (mtp180) cc_final: 0.8119 (mtp-110) REVERT: M 135 LYS cc_start: 0.8727 (mptt) cc_final: 0.8395 (mmmm) REVERT: X 135 LYS cc_start: 0.8611 (mptt) cc_final: 0.8393 (mmmm) REVERT: i 108 ARG cc_start: 0.8575 (mtp180) cc_final: 0.8326 (mmm-85) REVERT: t 108 ARG cc_start: 0.8503 (mtp180) cc_final: 0.8208 (mtp-110) REVERT: 4 146 MET cc_start: 0.8925 (mmm) cc_final: 0.8663 (mmm) REVERT: N 45 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.7054 (mm-30) REVERT: N 135 LYS cc_start: 0.8707 (mptt) cc_final: 0.8433 (mmmm) REVERT: u 102 ASN cc_start: 0.8376 (m-40) cc_final: 0.8010 (m-40) REVERT: 5 70 GLU cc_start: 0.6506 (pm20) cc_final: 0.6180 (pp20) REVERT: 5 102 ASN cc_start: 0.8259 (m-40) cc_final: 0.8026 (m110) REVERT: 5 146 MET cc_start: 0.8910 (mmm) cc_final: 0.8590 (mmm) REVERT: O 108 ARG cc_start: 0.8376 (mtp180) cc_final: 0.8098 (mtp-110) REVERT: O 135 LYS cc_start: 0.8723 (mptt) cc_final: 0.8387 (mmmm) REVERT: Z 135 LYS cc_start: 0.8611 (mptt) cc_final: 0.8392 (mmmm) REVERT: k 108 ARG cc_start: 0.8591 (mtp180) cc_final: 0.8223 (mmm-85) REVERT: v 44 ARG cc_start: 0.7924 (mtp85) cc_final: 0.7637 (mtm180) REVERT: v 108 ARG cc_start: 0.8473 (mtp180) cc_final: 0.8174 (mtp-110) REVERT: 6 32 GLU cc_start: 0.7480 (OUTLIER) cc_final: 0.7278 (mp0) REVERT: P 135 LYS cc_start: 0.8708 (mptt) cc_final: 0.8440 (mmmm) REVERT: P 154 ARG cc_start: 0.6319 (OUTLIER) cc_final: 0.5796 (ttm-80) REVERT: w 102 ASN cc_start: 0.8350 (m-40) cc_final: 0.7990 (m-40) REVERT: 7 102 ASN cc_start: 0.8280 (m-40) cc_final: 0.8045 (m110) REVERT: 7 151 LYS cc_start: 0.8184 (ttmp) cc_final: 0.7978 (ttpt) outliers start: 292 outliers final: 182 residues processed: 1805 average time/residue: 1.5457 time to fit residues: 3616.3652 Evaluate side-chains 1779 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 1582 time to evaluate : 6.115 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 32 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain S residue 138 GLU Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 11 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 151 LYS Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 45 GLU Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 7 LYS Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain 7 residue 39 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 724 optimal weight: 9.9990 chunk 493 optimal weight: 2.9990 chunk 12 optimal weight: 10.0000 chunk 647 optimal weight: 7.9990 chunk 358 optimal weight: 10.0000 chunk 742 optimal weight: 9.9990 chunk 601 optimal weight: 2.9990 chunk 1 optimal weight: 1.9990 chunk 444 optimal weight: 9.9990 chunk 780 optimal weight: 9.9990 chunk 219 optimal weight: 9.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN f 102 ASN q 102 ASN V 123 GLN W 123 GLN Y 2 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.2187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 71700 Z= 0.343 Angle : 0.647 6.734 96900 Z= 0.355 Chirality : 0.052 0.151 11220 Planarity : 0.006 0.058 12540 Dihedral : 5.454 61.395 10090 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 4.88 % Allowed : 17.50 % Favored : 77.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.38 (0.09), residues: 9120 helix: 2.38 (0.08), residues: 4560 sheet: 0.85 (0.11), residues: 2220 loop : 0.82 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP 0 137 HIS 0.008 0.002 HIS o 41 PHE 0.016 0.002 PHE r 89 TYR 0.019 0.004 TYR L 91 ARG 0.013 0.001 ARG P 29 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1941 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 1590 time to evaluate : 6.143 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8683 (mptt) cc_final: 0.8384 (mmmm) REVERT: B 5 GLU cc_start: 0.7535 (OUTLIER) cc_final: 0.7191 (pp20) REVERT: B 122 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.6981 (tp30) REVERT: B 135 LYS cc_start: 0.8665 (mptt) cc_final: 0.8405 (mptp) REVERT: B 146 MET cc_start: 0.8901 (mmm) cc_final: 0.8594 (mmm) REVERT: C 11 GLU cc_start: 0.6963 (OUTLIER) cc_final: 0.6733 (mp0) REVERT: C 146 MET cc_start: 0.8969 (mmm) cc_final: 0.8647 (mmm) REVERT: D 102 ASN cc_start: 0.8207 (m-40) cc_final: 0.7943 (m110) REVERT: D 146 MET cc_start: 0.8904 (mmm) cc_final: 0.8370 (mmm) REVERT: E 58 GLU cc_start: 0.8169 (mp0) cc_final: 0.7873 (mp0) REVERT: F 135 LYS cc_start: 0.8674 (mptt) cc_final: 0.8368 (mmmt) REVERT: Q 11 GLU cc_start: 0.7128 (OUTLIER) cc_final: 0.6879 (tm-30) REVERT: Q 14 ARG cc_start: 0.8286 (mtm180) cc_final: 0.8041 (mtm180) REVERT: b 135 LYS cc_start: 0.8639 (mptt) cc_final: 0.8357 (mmmm) REVERT: m 44 ARG cc_start: 0.7698 (OUTLIER) cc_final: 0.7161 (mtp85) REVERT: x 135 LYS cc_start: 0.8613 (mptt) cc_final: 0.8347 (mptp) REVERT: G 135 LYS cc_start: 0.8678 (mptt) cc_final: 0.8360 (mmmt) REVERT: c 122 GLU cc_start: 0.7058 (OUTLIER) cc_final: 0.6797 (mt-10) REVERT: c 135 LYS cc_start: 0.8650 (mptt) cc_final: 0.8373 (mmmm) REVERT: y 135 LYS cc_start: 0.8627 (mptt) cc_final: 0.8369 (mptp) REVERT: H 135 LYS cc_start: 0.8689 (mptt) cc_final: 0.8390 (mmmm) REVERT: S 135 LYS cc_start: 0.8654 (mptt) cc_final: 0.8392 (mptp) REVERT: S 146 MET cc_start: 0.8910 (mmm) cc_final: 0.8604 (mmm) REVERT: d 138 GLU cc_start: 0.7570 (OUTLIER) cc_final: 0.6900 (mp0) REVERT: d 146 MET cc_start: 0.8994 (mmm) cc_final: 0.8692 (mmm) REVERT: o 102 ASN cc_start: 0.8203 (m-40) cc_final: 0.7940 (m110) REVERT: o 146 MET cc_start: 0.8792 (mmm) cc_final: 0.8527 (mmm) REVERT: I 138 GLU cc_start: 0.7704 (OUTLIER) cc_final: 0.7301 (mp0) REVERT: e 45 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.6901 (tm-30) REVERT: p 70 GLU cc_start: 0.5998 (OUTLIER) cc_final: 0.5508 (pp20) REVERT: p 102 ASN cc_start: 0.8320 (m-40) cc_final: 0.8097 (m110) REVERT: 0 122 GLU cc_start: 0.7018 (OUTLIER) cc_final: 0.6703 (mp0) REVERT: 0 135 LYS cc_start: 0.8610 (mptt) cc_final: 0.8354 (mmmt) REVERT: J 11 GLU cc_start: 0.6994 (OUTLIER) cc_final: 0.6650 (mp0) REVERT: U 108 ARG cc_start: 0.8578 (OUTLIER) cc_final: 0.7509 (mtm180) REVERT: q 32 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.6980 (mp0) REVERT: 1 102 ASN cc_start: 0.8296 (m-40) cc_final: 0.8012 (m110) REVERT: 1 122 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6703 (mp0) REVERT: 1 135 LYS cc_start: 0.8631 (mptt) cc_final: 0.8390 (mmmt) REVERT: K 146 MET cc_start: 0.8954 (mmm) cc_final: 0.8754 (mmm) REVERT: g 108 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.7647 (mtm-85) REVERT: g 135 LYS cc_start: 0.8694 (mptt) cc_final: 0.8423 (mmmm) REVERT: r 108 ARG cc_start: 0.8634 (OUTLIER) cc_final: 0.8309 (mtm180) REVERT: r 122 GLU cc_start: 0.7226 (OUTLIER) cc_final: 0.6884 (mp0) REVERT: 2 1 MET cc_start: 0.7908 (ttp) cc_final: 0.7569 (ttp) REVERT: L 11 GLU cc_start: 0.6967 (OUTLIER) cc_final: 0.6603 (mp0) REVERT: L 135 LYS cc_start: 0.8642 (mmtm) cc_final: 0.8340 (mmmm) REVERT: h 45 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.7186 (tm-30) REVERT: s 108 ARG cc_start: 0.8646 (OUTLIER) cc_final: 0.8337 (mtm180) REVERT: s 122 GLU cc_start: 0.7218 (OUTLIER) cc_final: 0.6911 (mp0) REVERT: M 135 LYS cc_start: 0.8771 (mptt) cc_final: 0.8429 (mmmm) REVERT: X 135 LYS cc_start: 0.8632 (mptt) cc_final: 0.8409 (mmmm) REVERT: X 138 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.7345 (mp0) REVERT: i 108 ARG cc_start: 0.8584 (mtp180) cc_final: 0.8339 (mmm-85) REVERT: t 108 ARG cc_start: 0.8542 (mtp180) cc_final: 0.8227 (mtp-110) REVERT: 4 70 GLU cc_start: 0.5720 (pm20) cc_final: 0.5436 (pm20) REVERT: N 135 LYS cc_start: 0.8724 (mptt) cc_final: 0.8447 (mmmm) REVERT: u 102 ASN cc_start: 0.8374 (m-40) cc_final: 0.8011 (m-40) REVERT: 5 1 MET cc_start: 0.7880 (ttp) cc_final: 0.7418 (ttm) REVERT: 5 70 GLU cc_start: 0.6638 (pm20) cc_final: 0.6136 (pp20) REVERT: 5 102 ASN cc_start: 0.8295 (m-40) cc_final: 0.8074 (m110) REVERT: 5 146 MET cc_start: 0.8892 (mmm) cc_final: 0.8651 (mmm) REVERT: O 108 ARG cc_start: 0.8424 (mtp180) cc_final: 0.8176 (mtp180) REVERT: O 135 LYS cc_start: 0.8774 (mptt) cc_final: 0.8430 (mmmm) REVERT: O 154 ARG cc_start: 0.5991 (mpt90) cc_final: 0.5773 (mpt90) REVERT: Z 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8412 (mmmm) REVERT: k 108 ARG cc_start: 0.8619 (mtp180) cc_final: 0.8257 (mmm-85) REVERT: v 44 ARG cc_start: 0.7943 (mtp85) cc_final: 0.7654 (mtm180) REVERT: v 98 LYS cc_start: 0.8692 (tttp) cc_final: 0.8487 (ttpp) REVERT: v 108 ARG cc_start: 0.8564 (mtp180) cc_final: 0.8249 (mtp-110) REVERT: 6 32 GLU cc_start: 0.7474 (OUTLIER) cc_final: 0.7262 (mp0) REVERT: P 135 LYS cc_start: 0.8725 (mptt) cc_final: 0.8455 (mmmm) REVERT: P 154 ARG cc_start: 0.6277 (OUTLIER) cc_final: 0.5753 (ttm-80) REVERT: w 102 ASN cc_start: 0.8362 (m-40) cc_final: 0.8007 (m-40) REVERT: 7 102 ASN cc_start: 0.8310 (m-40) cc_final: 0.8080 (m110) REVERT: 7 151 LYS cc_start: 0.8264 (ttmp) cc_final: 0.8053 (ttpt) outliers start: 351 outliers final: 236 residues processed: 1808 average time/residue: 1.5683 time to fit residues: 3662.2143 Evaluate side-chains 1840 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1579 time to evaluate : 6.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain B residue 138 GLU Chi-restraints excluded: chain C residue 9 THR Chi-restraints excluded: chain C residue 11 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 98 LYS Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 138 GLU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 7 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 66 LEU Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 104 SER Chi-restraints excluded: chain I residue 138 GLU Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 45 GLU Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 11 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 104 SER Chi-restraints excluded: chain J residue 151 LYS Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 94 SER Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 98 LYS Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 28 ASP Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 5 GLU Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 104 SER Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 138 GLU Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 7 LYS Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 32 GLU Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 94 SER Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 292 optimal weight: 0.9990 chunk 783 optimal weight: 4.9990 chunk 171 optimal weight: 0.9980 chunk 510 optimal weight: 9.9990 chunk 214 optimal weight: 10.0000 chunk 870 optimal weight: 10.0000 chunk 722 optimal weight: 9.9990 chunk 403 optimal weight: 10.0000 chunk 72 optimal weight: 8.9990 chunk 288 optimal weight: 10.0000 chunk 457 optimal weight: 4.9990 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN f 102 ASN V 123 GLN 2 132 HIS W 123 GLN s 132 HIS 3 132 HIS Y 2 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8388 moved from start: 0.2235 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 71700 Z= 0.288 Angle : 0.598 6.805 96900 Z= 0.329 Chirality : 0.050 0.141 11220 Planarity : 0.006 0.057 12540 Dihedral : 5.390 61.100 10090 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 4.31 % Allowed : 18.60 % Favored : 77.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.42 (0.09), residues: 9120 helix: 2.45 (0.08), residues: 4560 sheet: 0.86 (0.11), residues: 2220 loop : 0.78 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP 0 137 HIS 0.007 0.001 HIS o 41 PHE 0.015 0.002 PHE s 89 TYR 0.016 0.003 TYR K 91 ARG 0.008 0.001 ARG C 29 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1924 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1614 time to evaluate : 6.335 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8652 (mptt) cc_final: 0.8395 (mmmm) REVERT: B 5 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7185 (pp20) REVERT: B 122 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.6938 (tp30) REVERT: B 135 LYS cc_start: 0.8656 (mptt) cc_final: 0.8399 (mptp) REVERT: B 146 MET cc_start: 0.8890 (mmm) cc_final: 0.8600 (mmm) REVERT: C 146 MET cc_start: 0.8972 (mmm) cc_final: 0.8668 (mmm) REVERT: D 102 ASN cc_start: 0.8195 (m-40) cc_final: 0.7895 (m110) REVERT: D 146 MET cc_start: 0.8925 (mmm) cc_final: 0.8353 (mmm) REVERT: E 58 GLU cc_start: 0.8098 (mp0) cc_final: 0.7816 (mp0) REVERT: F 135 LYS cc_start: 0.8644 (mptt) cc_final: 0.8342 (mmmt) REVERT: Q 11 GLU cc_start: 0.7121 (OUTLIER) cc_final: 0.6880 (tm-30) REVERT: Q 14 ARG cc_start: 0.8286 (mtm180) cc_final: 0.8041 (mtm180) REVERT: b 135 LYS cc_start: 0.8641 (mptt) cc_final: 0.8364 (mmmm) REVERT: x 135 LYS cc_start: 0.8602 (mptt) cc_final: 0.8331 (mptp) REVERT: G 135 LYS cc_start: 0.8656 (mptt) cc_final: 0.8342 (mmmt) REVERT: R 135 LYS cc_start: 0.8698 (OUTLIER) cc_final: 0.8160 (mptp) REVERT: c 122 GLU cc_start: 0.7012 (OUTLIER) cc_final: 0.6727 (mt-10) REVERT: c 135 LYS cc_start: 0.8649 (mptt) cc_final: 0.8363 (mmmm) REVERT: y 135 LYS cc_start: 0.8620 (mptt) cc_final: 0.8356 (mptp) REVERT: H 135 LYS cc_start: 0.8654 (mptt) cc_final: 0.8401 (mmmm) REVERT: S 135 LYS cc_start: 0.8652 (mptt) cc_final: 0.8388 (mptp) REVERT: S 146 MET cc_start: 0.8899 (mmm) cc_final: 0.8621 (mmm) REVERT: d 45 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6857 (tm-30) REVERT: d 138 GLU cc_start: 0.7574 (OUTLIER) cc_final: 0.6906 (mp0) REVERT: d 146 MET cc_start: 0.9015 (mmm) cc_final: 0.8730 (mmm) REVERT: o 102 ASN cc_start: 0.8201 (m-40) cc_final: 0.7936 (m110) REVERT: o 146 MET cc_start: 0.8826 (mmm) cc_final: 0.8504 (mmm) REVERT: T 135 LYS cc_start: 0.8691 (OUTLIER) cc_final: 0.8278 (mptp) REVERT: p 70 GLU cc_start: 0.5993 (OUTLIER) cc_final: 0.5494 (pp20) REVERT: p 102 ASN cc_start: 0.8308 (m-40) cc_final: 0.8087 (m110) REVERT: 0 122 GLU cc_start: 0.7009 (OUTLIER) cc_final: 0.6703 (mp0) REVERT: 0 135 LYS cc_start: 0.8606 (mptt) cc_final: 0.8351 (mmmt) REVERT: J 11 GLU cc_start: 0.7046 (OUTLIER) cc_final: 0.6674 (mp0) REVERT: U 108 ARG cc_start: 0.8578 (OUTLIER) cc_final: 0.7494 (mtm180) REVERT: q 32 GLU cc_start: 0.7407 (OUTLIER) cc_final: 0.6967 (mp0) REVERT: 1 102 ASN cc_start: 0.8290 (m-40) cc_final: 0.8009 (m110) REVERT: 1 135 LYS cc_start: 0.8608 (mptt) cc_final: 0.8375 (mmmt) REVERT: g 108 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.7611 (mtm-85) REVERT: g 135 LYS cc_start: 0.8668 (mptt) cc_final: 0.8398 (mmmm) REVERT: r 108 ARG cc_start: 0.8619 (OUTLIER) cc_final: 0.8313 (mtm180) REVERT: r 122 GLU cc_start: 0.7202 (OUTLIER) cc_final: 0.6817 (mp0) REVERT: L 11 GLU cc_start: 0.6990 (OUTLIER) cc_final: 0.6619 (mp0) REVERT: L 135 LYS cc_start: 0.8606 (mmtm) cc_final: 0.8310 (mmmm) REVERT: h 45 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.7159 (tm-30) REVERT: s 108 ARG cc_start: 0.8577 (OUTLIER) cc_final: 0.8287 (mtm180) REVERT: s 122 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6852 (mp0) REVERT: 3 98 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.8430 (ttmt) REVERT: M 108 ARG cc_start: 0.8394 (mtp180) cc_final: 0.8106 (mtp-110) REVERT: M 135 LYS cc_start: 0.8733 (mptt) cc_final: 0.8400 (mmmm) REVERT: X 135 LYS cc_start: 0.8623 (mptt) cc_final: 0.8409 (mmmm) REVERT: i 154 ARG cc_start: 0.6464 (mpt90) cc_final: 0.6242 (mpt90) REVERT: t 108 ARG cc_start: 0.8531 (mtp180) cc_final: 0.8222 (mtp-110) REVERT: N 135 LYS cc_start: 0.8724 (mptt) cc_final: 0.8450 (mmmm) REVERT: u 102 ASN cc_start: 0.8359 (m-40) cc_final: 0.7982 (m-40) REVERT: 5 1 MET cc_start: 0.7883 (ttp) cc_final: 0.7518 (ttm) REVERT: 5 70 GLU cc_start: 0.6479 (pm20) cc_final: 0.6055 (pp20) REVERT: 5 102 ASN cc_start: 0.8281 (m-40) cc_final: 0.8076 (m110) REVERT: O 108 ARG cc_start: 0.8397 (mtp180) cc_final: 0.8108 (mtp-110) REVERT: O 135 LYS cc_start: 0.8734 (mptt) cc_final: 0.8400 (mmmm) REVERT: Z 135 LYS cc_start: 0.8626 (mptt) cc_final: 0.8414 (mmmm) REVERT: k 108 ARG cc_start: 0.8575 (mtp180) cc_final: 0.8186 (mmm-85) REVERT: v 44 ARG cc_start: 0.7924 (mtp85) cc_final: 0.7634 (mtm180) REVERT: v 98 LYS cc_start: 0.8692 (tttp) cc_final: 0.8484 (ttpp) REVERT: v 108 ARG cc_start: 0.8505 (mtp180) cc_final: 0.8182 (mtp-110) REVERT: 6 32 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.7244 (mp0) REVERT: P 135 LYS cc_start: 0.8717 (mptt) cc_final: 0.8448 (mmmm) REVERT: P 154 ARG cc_start: 0.6250 (OUTLIER) cc_final: 0.5740 (ttm-80) REVERT: a 11 GLU cc_start: 0.7052 (OUTLIER) cc_final: 0.6824 (mp0) REVERT: w 102 ASN cc_start: 0.8348 (m-40) cc_final: 0.8006 (m-40) REVERT: 7 102 ASN cc_start: 0.8297 (m-40) cc_final: 0.8069 (m110) REVERT: 7 151 LYS cc_start: 0.8223 (ttmp) cc_final: 0.8008 (ttpt) outliers start: 310 outliers final: 223 residues processed: 1799 average time/residue: 1.5557 time to fit residues: 3619.0410 Evaluate side-chains 1826 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 1579 time to evaluate : 6.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 151 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 7 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 151 LYS Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 151 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 45 GLU Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 11 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 98 LYS Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 28 ASP Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 98 LYS Chi-restraints excluded: chain 3 residue 104 SER Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 94 SER Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 32 GLU Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 839 optimal weight: 7.9990 chunk 98 optimal weight: 4.9990 chunk 496 optimal weight: 5.9990 chunk 635 optimal weight: 7.9990 chunk 492 optimal weight: 10.0000 chunk 733 optimal weight: 10.0000 chunk 486 optimal weight: 10.0000 chunk 867 optimal weight: 2.9990 chunk 542 optimal weight: 0.0870 chunk 528 optimal weight: 4.9990 chunk 400 optimal weight: 3.9990 overall best weight: 3.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS z 102 ASN p 132 HIS f 102 ASN q 102 ASN V 123 GLN r 132 HIS W 123 GLN 4 132 HIS Y 2 GLN ** u 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 132 HIS a 2 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8377 moved from start: 0.2275 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 71700 Z= 0.248 Angle : 0.575 7.504 96900 Z= 0.316 Chirality : 0.049 0.139 11220 Planarity : 0.005 0.052 12540 Dihedral : 5.279 59.740 10090 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 3.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.41 % Favored : 97.59 % Rotamer: Outliers : 4.21 % Allowed : 19.44 % Favored : 76.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.51 (0.09), residues: 9120 helix: 2.53 (0.08), residues: 4560 sheet: 0.90 (0.11), residues: 2220 loop : 0.81 (0.15), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP 2 137 HIS 0.006 0.001 HIS D 41 PHE 0.015 0.002 PHE s 89 TYR 0.014 0.003 TYR L 91 ARG 0.007 0.001 ARG P 44 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1902 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 303 poor density : 1599 time to evaluate : 6.232 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8668 (mptt) cc_final: 0.8371 (mmmm) REVERT: B 5 GLU cc_start: 0.7483 (OUTLIER) cc_final: 0.7140 (pp20) REVERT: B 122 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.6926 (tp30) REVERT: B 135 LYS cc_start: 0.8633 (mptt) cc_final: 0.8360 (mptp) REVERT: B 146 MET cc_start: 0.8899 (mmm) cc_final: 0.8622 (mmm) REVERT: C 146 MET cc_start: 0.8977 (mmm) cc_final: 0.8681 (mmm) REVERT: D 146 MET cc_start: 0.8930 (mmm) cc_final: 0.8353 (mmm) REVERT: E 58 GLU cc_start: 0.8063 (mp0) cc_final: 0.7778 (mp0) REVERT: F 135 LYS cc_start: 0.8560 (mptt) cc_final: 0.8332 (mmmm) REVERT: Q 11 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.6888 (tm-30) REVERT: Q 14 ARG cc_start: 0.8287 (mtm180) cc_final: 0.8039 (mtm180) REVERT: b 135 LYS cc_start: 0.8642 (mptt) cc_final: 0.8359 (mmmm) REVERT: m 44 ARG cc_start: 0.7683 (OUTLIER) cc_final: 0.7158 (mtp85) REVERT: x 70 GLU cc_start: 0.5973 (pm20) cc_final: 0.5565 (pp20) REVERT: x 135 LYS cc_start: 0.8596 (mptt) cc_final: 0.8302 (mptp) REVERT: G 135 LYS cc_start: 0.8570 (mptt) cc_final: 0.8331 (mmmt) REVERT: R 135 LYS cc_start: 0.8701 (OUTLIER) cc_final: 0.8137 (mptp) REVERT: c 122 GLU cc_start: 0.6997 (OUTLIER) cc_final: 0.6724 (mt-10) REVERT: c 135 LYS cc_start: 0.8646 (mptt) cc_final: 0.8363 (mmmm) REVERT: y 135 LYS cc_start: 0.8616 (mptt) cc_final: 0.8343 (mptp) REVERT: H 135 LYS cc_start: 0.8672 (mptt) cc_final: 0.8377 (mmmm) REVERT: S 135 LYS cc_start: 0.8624 (mptt) cc_final: 0.8351 (mptp) REVERT: S 146 MET cc_start: 0.8904 (mmm) cc_final: 0.8532 (mmm) REVERT: d 45 GLU cc_start: 0.7062 (OUTLIER) cc_final: 0.6844 (tm-30) REVERT: d 138 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.6862 (mp0) REVERT: d 146 MET cc_start: 0.9015 (mmm) cc_final: 0.8743 (mmm) REVERT: o 146 MET cc_start: 0.8821 (mmm) cc_final: 0.8503 (mmm) REVERT: T 135 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8446 (mptp) REVERT: p 70 GLU cc_start: 0.5996 (OUTLIER) cc_final: 0.5482 (pp20) REVERT: p 102 ASN cc_start: 0.8309 (m-40) cc_final: 0.8085 (m110) REVERT: 0 122 GLU cc_start: 0.7000 (OUTLIER) cc_final: 0.6704 (mp0) REVERT: 0 135 LYS cc_start: 0.8597 (mptt) cc_final: 0.8341 (mmmt) REVERT: J 11 GLU cc_start: 0.7050 (OUTLIER) cc_final: 0.6671 (mp0) REVERT: f 70 GLU cc_start: 0.5407 (pm20) cc_final: 0.5203 (pm20) REVERT: q 70 GLU cc_start: 0.5987 (OUTLIER) cc_final: 0.5483 (pp20) REVERT: 1 102 ASN cc_start: 0.8281 (m-40) cc_final: 0.7994 (m-40) REVERT: 1 122 GLU cc_start: 0.7016 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: 1 135 LYS cc_start: 0.8603 (mptt) cc_final: 0.8369 (mmmt) REVERT: K 109 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8233 (ttpt) REVERT: K 138 GLU cc_start: 0.7538 (OUTLIER) cc_final: 0.7093 (mp0) REVERT: g 135 LYS cc_start: 0.8650 (mptt) cc_final: 0.8386 (mmmm) REVERT: r 108 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.8246 (mtm180) REVERT: r 122 GLU cc_start: 0.7177 (OUTLIER) cc_final: 0.6839 (mp0) REVERT: L 11 GLU cc_start: 0.6981 (OUTLIER) cc_final: 0.6617 (mp0) REVERT: L 135 LYS cc_start: 0.8599 (mmtm) cc_final: 0.8302 (mmmm) REVERT: h 45 GLU cc_start: 0.7376 (OUTLIER) cc_final: 0.7161 (tm-30) REVERT: s 98 LYS cc_start: 0.8656 (tmmm) cc_final: 0.8451 (tmmt) REVERT: s 108 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.8242 (mtm180) REVERT: s 122 GLU cc_start: 0.7177 (OUTLIER) cc_final: 0.6872 (mp0) REVERT: M 135 LYS cc_start: 0.8734 (mptt) cc_final: 0.8400 (mmmm) REVERT: X 135 LYS cc_start: 0.8624 (mptt) cc_final: 0.8406 (mmmm) REVERT: t 108 ARG cc_start: 0.8527 (mtp180) cc_final: 0.8202 (mtp-110) REVERT: N 135 LYS cc_start: 0.8715 (mptt) cc_final: 0.8440 (mmmm) REVERT: u 102 ASN cc_start: 0.8349 (m-40) cc_final: 0.7989 (m-40) REVERT: 5 1 MET cc_start: 0.7866 (ttp) cc_final: 0.7537 (ttm) REVERT: 5 70 GLU cc_start: 0.6416 (pm20) cc_final: 0.6033 (pp20) REVERT: 5 102 ASN cc_start: 0.8254 (m-40) cc_final: 0.8043 (m110) REVERT: 5 146 MET cc_start: 0.8906 (mmm) cc_final: 0.8422 (mmm) REVERT: O 108 ARG cc_start: 0.8422 (mtp180) cc_final: 0.8109 (mtp-110) REVERT: O 135 LYS cc_start: 0.8728 (mptt) cc_final: 0.8393 (mmmm) REVERT: Z 135 LYS cc_start: 0.8622 (mptt) cc_final: 0.8408 (mmmm) REVERT: k 108 ARG cc_start: 0.8571 (mtp180) cc_final: 0.8309 (mmm-85) REVERT: v 98 LYS cc_start: 0.8694 (tttp) cc_final: 0.8480 (ttpp) REVERT: v 108 ARG cc_start: 0.8530 (mtp180) cc_final: 0.8206 (mtp-110) REVERT: P 135 LYS cc_start: 0.8707 (mptt) cc_final: 0.8439 (mmmm) REVERT: P 154 ARG cc_start: 0.6268 (OUTLIER) cc_final: 0.5754 (ttm-80) REVERT: a 11 GLU cc_start: 0.7054 (OUTLIER) cc_final: 0.6825 (mp0) REVERT: w 102 ASN cc_start: 0.8393 (m-40) cc_final: 0.8049 (m-40) REVERT: 7 102 ASN cc_start: 0.8290 (m-40) cc_final: 0.8051 (m110) outliers start: 303 outliers final: 223 residues processed: 1784 average time/residue: 1.5235 time to fit residues: 3531.9777 Evaluate side-chains 1823 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 1576 time to evaluate : 6.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 151 LYS Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 98 LYS Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 66 LEU Chi-restraints excluded: chain x residue 11 GLU Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain R residue 135 LYS Chi-restraints excluded: chain c residue 7 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain y residue 49 THR Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 45 GLU Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 138 GLU Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 7 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 11 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 39 VAL Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 109 LYS Chi-restraints excluded: chain K residue 138 GLU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain 2 residue 152 SER Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 28 ASP Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain 3 residue 152 SER Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 28 ASP Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 94 SER Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 28 ASP Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 66 LEU Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 536 optimal weight: 9.9990 chunk 346 optimal weight: 10.0000 chunk 518 optimal weight: 6.9990 chunk 261 optimal weight: 5.9990 chunk 170 optimal weight: 0.0770 chunk 168 optimal weight: 7.9990 chunk 551 optimal weight: 6.9990 chunk 590 optimal weight: 0.9980 chunk 428 optimal weight: 9.9990 chunk 80 optimal weight: 6.9990 chunk 681 optimal weight: 0.9980 overall best weight: 3.0142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS S 102 ASN z 102 ASN f 102 ASN q 102 ASN V 123 GLN 2 132 HIS W 123 GLN 3 132 HIS M 132 HIS Y 2 GLN ** u 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 132 HIS a 2 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 0.2309 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 71700 Z= 0.229 Angle : 0.565 8.091 96900 Z= 0.310 Chirality : 0.048 0.138 11220 Planarity : 0.005 0.048 12540 Dihedral : 5.145 59.882 10086 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 4.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 3.83 % Allowed : 20.07 % Favored : 76.10 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.59 (0.09), residues: 9120 helix: 2.60 (0.08), residues: 4560 sheet: 0.93 (0.11), residues: 2220 loop : 0.84 (0.14), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP r 137 HIS 0.005 0.001 HIS o 41 PHE 0.014 0.002 PHE s 89 TYR 0.014 0.003 TYR 7 4 ARG 0.006 0.000 ARG 6 44 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1894 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1618 time to evaluate : 6.179 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8637 (mptt) cc_final: 0.8381 (mmmm) REVERT: B 5 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7144 (pp20) REVERT: B 122 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.6917 (tp30) REVERT: B 135 LYS cc_start: 0.8625 (mptt) cc_final: 0.8346 (mptp) REVERT: B 146 MET cc_start: 0.8897 (mmm) cc_final: 0.8628 (mmm) REVERT: C 146 MET cc_start: 0.8976 (mmm) cc_final: 0.8684 (mmm) REVERT: D 146 MET cc_start: 0.8888 (mmm) cc_final: 0.8284 (mmm) REVERT: E 58 GLU cc_start: 0.8059 (mp0) cc_final: 0.7804 (mp0) REVERT: F 135 LYS cc_start: 0.8577 (mptt) cc_final: 0.8281 (mmmm) REVERT: Q 11 GLU cc_start: 0.7132 (OUTLIER) cc_final: 0.6882 (tm-30) REVERT: Q 14 ARG cc_start: 0.8291 (mtm180) cc_final: 0.8042 (mtm180) REVERT: b 135 LYS cc_start: 0.8646 (mptt) cc_final: 0.8357 (mmmm) REVERT: m 44 ARG cc_start: 0.7677 (OUTLIER) cc_final: 0.7155 (mtp85) REVERT: x 135 LYS cc_start: 0.8590 (mptt) cc_final: 0.8290 (mptp) REVERT: G 135 LYS cc_start: 0.8570 (mptt) cc_final: 0.8270 (mmmm) REVERT: c 122 GLU cc_start: 0.6991 (OUTLIER) cc_final: 0.6726 (mt-10) REVERT: c 135 LYS cc_start: 0.8652 (mptt) cc_final: 0.8366 (mmmm) REVERT: y 135 LYS cc_start: 0.8611 (mptt) cc_final: 0.8318 (mptp) REVERT: H 135 LYS cc_start: 0.8639 (mptt) cc_final: 0.8386 (mmmm) REVERT: S 135 LYS cc_start: 0.8619 (mptt) cc_final: 0.8343 (mptp) REVERT: S 146 MET cc_start: 0.8906 (mmm) cc_final: 0.8541 (mmm) REVERT: d 130 THR cc_start: 0.7873 (m) cc_final: 0.7552 (m) REVERT: d 146 MET cc_start: 0.9020 (mmm) cc_final: 0.8758 (mmm) REVERT: o 146 MET cc_start: 0.8793 (mmm) cc_final: 0.8469 (mmm) REVERT: T 135 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8441 (mptp) REVERT: p 70 GLU cc_start: 0.5996 (OUTLIER) cc_final: 0.5476 (pp20) REVERT: p 102 ASN cc_start: 0.8294 (m-40) cc_final: 0.8077 (m110) REVERT: 0 122 GLU cc_start: 0.6991 (OUTLIER) cc_final: 0.6705 (mp0) REVERT: 0 135 LYS cc_start: 0.8593 (mptt) cc_final: 0.8337 (mmmt) REVERT: J 11 GLU cc_start: 0.7068 (OUTLIER) cc_final: 0.6694 (mp0) REVERT: f 70 GLU cc_start: 0.5455 (pm20) cc_final: 0.5240 (pm20) REVERT: q 70 GLU cc_start: 0.5993 (OUTLIER) cc_final: 0.5481 (pp20) REVERT: 1 102 ASN cc_start: 0.8278 (m-40) cc_final: 0.7990 (m-40) REVERT: 1 122 GLU cc_start: 0.7010 (OUTLIER) cc_final: 0.6738 (mp0) REVERT: 1 135 LYS cc_start: 0.8599 (mptt) cc_final: 0.8361 (mmmt) REVERT: K 109 LYS cc_start: 0.8788 (OUTLIER) cc_final: 0.8019 (ttpt) REVERT: g 135 LYS cc_start: 0.8644 (mptt) cc_final: 0.8378 (mmmm) REVERT: r 108 ARG cc_start: 0.8555 (OUTLIER) cc_final: 0.8228 (mtm180) REVERT: r 122 GLU cc_start: 0.7178 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: 2 98 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8358 (tmmt) REVERT: L 11 GLU cc_start: 0.6962 (OUTLIER) cc_final: 0.6671 (mp0) REVERT: L 135 LYS cc_start: 0.8599 (mmtm) cc_final: 0.8300 (mmmm) REVERT: h 45 GLU cc_start: 0.7377 (OUTLIER) cc_final: 0.7164 (tm-30) REVERT: s 108 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8226 (mtm180) REVERT: s 122 GLU cc_start: 0.7174 (OUTLIER) cc_final: 0.6837 (mp0) REVERT: M 108 ARG cc_start: 0.8419 (mtp180) cc_final: 0.8106 (mtp-110) REVERT: M 135 LYS cc_start: 0.8727 (mptt) cc_final: 0.8391 (mmmm) REVERT: X 135 LYS cc_start: 0.8619 (mptt) cc_final: 0.8404 (mmmm) REVERT: t 108 ARG cc_start: 0.8513 (mtp180) cc_final: 0.8185 (mtp-110) REVERT: N 135 LYS cc_start: 0.8714 (mptt) cc_final: 0.8440 (mmmm) REVERT: u 102 ASN cc_start: 0.8340 (m-40) cc_final: 0.7997 (m-40) REVERT: 5 1 MET cc_start: 0.7895 (ttp) cc_final: 0.7537 (ttm) REVERT: 5 70 GLU cc_start: 0.6531 (pm20) cc_final: 0.6118 (pp20) REVERT: 5 102 ASN cc_start: 0.8249 (m-40) cc_final: 0.8022 (m110) REVERT: O 108 ARG cc_start: 0.8420 (mtp180) cc_final: 0.8107 (mtp-110) REVERT: O 135 LYS cc_start: 0.8728 (mptt) cc_final: 0.8392 (mmmm) REVERT: Z 135 LYS cc_start: 0.8619 (mptt) cc_final: 0.8405 (mmmm) REVERT: k 108 ARG cc_start: 0.8573 (mtp180) cc_final: 0.8187 (mmm-85) REVERT: v 108 ARG cc_start: 0.8514 (mtp180) cc_final: 0.8189 (mtp-110) REVERT: P 135 LYS cc_start: 0.8718 (mptt) cc_final: 0.8451 (mmmm) REVERT: P 154 ARG cc_start: 0.6254 (OUTLIER) cc_final: 0.5739 (ttm-80) REVERT: a 11 GLU cc_start: 0.6993 (OUTLIER) cc_final: 0.6747 (mp0) REVERT: w 102 ASN cc_start: 0.8390 (m-40) cc_final: 0.8046 (m-40) REVERT: 7 102 ASN cc_start: 0.8283 (m-40) cc_final: 0.8045 (m110) outliers start: 276 outliers final: 215 residues processed: 1781 average time/residue: 1.5225 time to fit residues: 3520.3042 Evaluate side-chains 1817 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 1581 time to evaluate : 6.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 66 LEU Chi-restraints excluded: chain x residue 11 GLU Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 11 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 109 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 39 VAL Chi-restraints excluded: chain 2 residue 98 LYS Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 28 ASP Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 39 VAL Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 66 LEU Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 28 ASP Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 66 LEU Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 94 SER Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 28 ASP Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 66 LEU Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 39 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 789 optimal weight: 8.9990 chunk 831 optimal weight: 0.9990 chunk 758 optimal weight: 9.9990 chunk 808 optimal weight: 10.0000 chunk 830 optimal weight: 5.9990 chunk 486 optimal weight: 10.0000 chunk 352 optimal weight: 9.9990 chunk 634 optimal weight: 10.0000 chunk 248 optimal weight: 8.9990 chunk 730 optimal weight: 9.9990 chunk 764 optimal weight: 10.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS z 102 ASN f 102 ASN q 102 ASN V 123 GLN 2 132 HIS W 123 GLN Y 2 GLN a 2 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.2279 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.057 71700 Z= 0.438 Angle : 0.719 8.778 96900 Z= 0.395 Chirality : 0.055 0.175 11220 Planarity : 0.007 0.057 12540 Dihedral : 5.473 62.629 10078 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 4.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 4.14 % Allowed : 20.08 % Favored : 75.78 % Cbeta Deviations : 0.48 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.84 (0.09), residues: 9120 helix: 2.05 (0.08), residues: 4740 sheet: 0.75 (0.11), residues: 2220 loop : -0.04 (0.15), residues: 2160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.003 TRP 0 137 HIS 0.011 0.002 HIS 4 41 PHE 0.017 0.003 PHE H 89 TYR 0.025 0.005 TYR z 91 ARG 0.012 0.001 ARG J 29 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1877 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1579 time to evaluate : 6.165 Fit side-chains revert: symmetry clash REVERT: A 135 LYS cc_start: 0.8689 (mptt) cc_final: 0.8389 (mmmm) REVERT: B 5 GLU cc_start: 0.7521 (OUTLIER) cc_final: 0.7167 (pp20) REVERT: B 122 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.6987 (tp30) REVERT: B 135 LYS cc_start: 0.8673 (mptt) cc_final: 0.8401 (mptp) REVERT: B 146 MET cc_start: 0.8906 (mmm) cc_final: 0.8643 (mmm) REVERT: C 146 MET cc_start: 0.8963 (mmm) cc_final: 0.8652 (mmm) REVERT: D 102 ASN cc_start: 0.8198 (m-40) cc_final: 0.7956 (m110) REVERT: D 146 MET cc_start: 0.8902 (mmm) cc_final: 0.8355 (mmm) REVERT: E 58 GLU cc_start: 0.8145 (mp0) cc_final: 0.7864 (mp0) REVERT: E 138 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7341 (mp0) REVERT: F 135 LYS cc_start: 0.8691 (mptt) cc_final: 0.8376 (mmmt) REVERT: Q 11 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.6881 (tm-30) REVERT: b 135 LYS cc_start: 0.8641 (mptt) cc_final: 0.8358 (mmmm) REVERT: m 44 ARG cc_start: 0.7684 (OUTLIER) cc_final: 0.7134 (mtp85) REVERT: x 135 LYS cc_start: 0.8629 (mptt) cc_final: 0.8348 (mptp) REVERT: G 135 LYS cc_start: 0.8699 (mptt) cc_final: 0.8368 (mmmt) REVERT: c 122 GLU cc_start: 0.7061 (OUTLIER) cc_final: 0.6790 (mt-10) REVERT: c 135 LYS cc_start: 0.8652 (mptt) cc_final: 0.8368 (mmmm) REVERT: y 135 LYS cc_start: 0.8646 (mptt) cc_final: 0.8370 (mptp) REVERT: H 135 LYS cc_start: 0.8692 (mptt) cc_final: 0.8391 (mmmm) REVERT: S 122 GLU cc_start: 0.7753 (OUTLIER) cc_final: 0.7017 (tp30) REVERT: S 135 LYS cc_start: 0.8667 (mptt) cc_final: 0.8391 (mptp) REVERT: S 146 MET cc_start: 0.8915 (mmm) cc_final: 0.8555 (mmm) REVERT: d 1 MET cc_start: 0.7967 (OUTLIER) cc_final: 0.7711 (ttp) REVERT: d 146 MET cc_start: 0.8996 (mmm) cc_final: 0.8717 (mmm) REVERT: o 102 ASN cc_start: 0.8217 (m-40) cc_final: 0.7967 (m110) REVERT: o 146 MET cc_start: 0.8819 (mmm) cc_final: 0.8510 (mmm) REVERT: I 138 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7425 (mp0) REVERT: T 108 ARG cc_start: 0.8582 (OUTLIER) cc_final: 0.7567 (mtm180) REVERT: T 135 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8316 (mptp) REVERT: p 70 GLU cc_start: 0.6004 (OUTLIER) cc_final: 0.5506 (pp20) REVERT: p 102 ASN cc_start: 0.8326 (m-40) cc_final: 0.8116 (m110) REVERT: 0 122 GLU cc_start: 0.7050 (OUTLIER) cc_final: 0.6733 (mp0) REVERT: 0 135 LYS cc_start: 0.8622 (mptt) cc_final: 0.8371 (mmmt) REVERT: J 11 GLU cc_start: 0.7071 (OUTLIER) cc_final: 0.6679 (mp0) REVERT: J 70 GLU cc_start: 0.6182 (OUTLIER) cc_final: 0.5910 (pp20) REVERT: U 108 ARG cc_start: 0.8627 (OUTLIER) cc_final: 0.7563 (mtm180) REVERT: q 32 GLU cc_start: 0.7413 (OUTLIER) cc_final: 0.6989 (mp0) REVERT: q 70 GLU cc_start: 0.5967 (OUTLIER) cc_final: 0.5466 (pp20) REVERT: 1 102 ASN cc_start: 0.8292 (m-40) cc_final: 0.8018 (m110) REVERT: 1 122 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6738 (mp0) REVERT: 1 135 LYS cc_start: 0.8645 (mptt) cc_final: 0.8406 (mmmt) REVERT: K 138 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7124 (mp0) REVERT: g 108 ARG cc_start: 0.8505 (OUTLIER) cc_final: 0.7695 (mtm-85) REVERT: g 135 LYS cc_start: 0.8687 (mptt) cc_final: 0.8413 (mmmm) REVERT: r 108 ARG cc_start: 0.8671 (OUTLIER) cc_final: 0.8357 (mtm180) REVERT: r 122 GLU cc_start: 0.7203 (OUTLIER) cc_final: 0.6786 (mp0) REVERT: L 11 GLU cc_start: 0.6978 (OUTLIER) cc_final: 0.6606 (mp0) REVERT: L 135 LYS cc_start: 0.8655 (mmtm) cc_final: 0.8351 (mmmm) REVERT: h 45 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.7167 (tm-30) REVERT: s 108 ARG cc_start: 0.8660 (OUTLIER) cc_final: 0.8328 (mtm180) REVERT: s 122 GLU cc_start: 0.7225 (OUTLIER) cc_final: 0.6847 (mp0) REVERT: 3 130 THR cc_start: 0.8348 (m) cc_final: 0.8017 (m) REVERT: M 135 LYS cc_start: 0.8778 (mptt) cc_final: 0.8447 (mmmm) REVERT: X 135 LYS cc_start: 0.8647 (mptt) cc_final: 0.8421 (mmmm) REVERT: X 138 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.7372 (mp0) REVERT: t 108 ARG cc_start: 0.8547 (mtp180) cc_final: 0.8218 (mtp-110) REVERT: 4 70 GLU cc_start: 0.5929 (pm20) cc_final: 0.5684 (pm20) REVERT: N 135 LYS cc_start: 0.8740 (mptt) cc_final: 0.8462 (mmmm) REVERT: u 102 ASN cc_start: 0.8368 (m-40) cc_final: 0.8017 (m-40) REVERT: 5 1 MET cc_start: 0.7928 (ttp) cc_final: 0.7581 (ttm) REVERT: 5 70 GLU cc_start: 0.6677 (pm20) cc_final: 0.6122 (pp20) REVERT: 5 102 ASN cc_start: 0.8210 (m-40) cc_final: 0.8010 (m110) REVERT: O 135 LYS cc_start: 0.8789 (mptt) cc_final: 0.8447 (mmmm) REVERT: Z 135 LYS cc_start: 0.8646 (mptt) cc_final: 0.8426 (mmmm) REVERT: k 108 ARG cc_start: 0.8596 (mtp180) cc_final: 0.8244 (mmm-85) REVERT: v 108 ARG cc_start: 0.8561 (mtp180) cc_final: 0.8231 (mtp-110) REVERT: P 135 LYS cc_start: 0.8725 (mptt) cc_final: 0.8457 (mmmm) REVERT: P 154 ARG cc_start: 0.6362 (OUTLIER) cc_final: 0.5796 (ttm-80) REVERT: a 11 GLU cc_start: 0.7074 (OUTLIER) cc_final: 0.6846 (mp0) REVERT: w 102 ASN cc_start: 0.8362 (m-40) cc_final: 0.8032 (m110) REVERT: 7 102 ASN cc_start: 0.8321 (m-40) cc_final: 0.8084 (m110) REVERT: 7 151 LYS cc_start: 0.8348 (ttmm) cc_final: 0.8142 (ttpt) outliers start: 298 outliers final: 226 residues processed: 1759 average time/residue: 1.5530 time to fit residues: 3536.7264 Evaluate side-chains 1808 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 1553 time to evaluate : 6.023 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 122 GLU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 102 ASN Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 7 LYS Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain E residue 11 GLU Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 151 LYS Chi-restraints excluded: chain F residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 94 SER Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 32 GLU Chi-restraints excluded: chain m residue 39 VAL Chi-restraints excluded: chain m residue 44 ARG Chi-restraints excluded: chain m residue 66 LEU Chi-restraints excluded: chain x residue 11 GLU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain G residue 104 SER Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain R residue 7 LYS Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 104 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 7 LYS Chi-restraints excluded: chain c residue 39 VAL Chi-restraints excluded: chain c residue 122 GLU Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 32 GLU Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain y residue 39 VAL Chi-restraints excluded: chain y residue 49 THR Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain y residue 152 SER Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain S residue 122 GLU Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 102 ASN Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 39 VAL Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 98 LYS Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 104 SER Chi-restraints excluded: chain I residue 138 GLU Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain T residue 104 SER Chi-restraints excluded: chain T residue 108 ARG Chi-restraints excluded: chain T residue 135 LYS Chi-restraints excluded: chain T residue 152 SER Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 104 SER Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 66 LEU Chi-restraints excluded: chain 0 residue 122 GLU Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 11 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 70 GLU Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 104 SER Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 108 ARG Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 104 SER Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain q residue 98 LYS Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 39 VAL Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 122 GLU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 70 GLU Chi-restraints excluded: chain K residue 138 GLU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 39 VAL Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain g residue 108 ARG Chi-restraints excluded: chain g residue 112 THR Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 108 ARG Chi-restraints excluded: chain r residue 122 GLU Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 28 ASP Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 39 VAL Chi-restraints excluded: chain h residue 45 GLU Chi-restraints excluded: chain h residue 98 LYS Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain h residue 112 THR Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 108 ARG Chi-restraints excluded: chain s residue 122 GLU Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain M residue 2 GLN Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 39 VAL Chi-restraints excluded: chain M residue 70 GLU Chi-restraints excluded: chain M residue 94 SER Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 102 ASN Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 138 GLU Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 20 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 7 LYS Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 39 VAL Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 28 ASP Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 32 GLU Chi-restraints excluded: chain 5 residue 39 VAL Chi-restraints excluded: chain 5 residue 94 SER Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 7 LYS Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain k residue 39 VAL Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 7 LYS Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 39 VAL Chi-restraints excluded: chain 6 residue 94 SER Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 28 ASP Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 5 GLU Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 135 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 32 GLU Chi-restraints excluded: chain 7 residue 39 VAL Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 805 optimal weight: 6.9990 chunk 530 optimal weight: 2.9990 chunk 854 optimal weight: 1.9990 chunk 521 optimal weight: 3.9990 chunk 405 optimal weight: 3.9990 chunk 594 optimal weight: 0.9980 chunk 896 optimal weight: 7.9990 chunk 825 optimal weight: 9.9990 chunk 713 optimal weight: 0.8980 chunk 74 optimal weight: 8.9990 chunk 551 optimal weight: 1.9990 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS R 132 HIS y 88 HIS z 102 ASN f 102 ASN f 123 GLN q 102 ASN V 123 GLN W 123 GLN 3 132 HIS t 132 HIS Y 2 GLN O 132 HIS a 2 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8344 moved from start: 0.2395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 71700 Z= 0.179 Angle : 0.536 8.442 96900 Z= 0.294 Chirality : 0.047 0.137 11220 Planarity : 0.005 0.048 12540 Dihedral : 4.947 58.839 10078 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 4.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 2.76 % Allowed : 21.53 % Favored : 75.71 % Cbeta Deviations : 0.31 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.60 (0.09), residues: 9120 helix: 2.63 (0.08), residues: 4560 sheet: 0.92 (0.11), residues: 2220 loop : 0.80 (0.14), residues: 2340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP Q 137 HIS 0.004 0.001 HIS D 41 PHE 0.013 0.001 PHE 1 89 TYR 0.015 0.002 TYR z 91 ARG 0.007 0.000 ARG 0 44 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18240 Ramachandran restraints generated. 9120 Oldfield, 0 Emsley, 9120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1841 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 1642 time to evaluate : 6.373 Fit side-chains REVERT: A 135 LYS cc_start: 0.8614 (mptt) cc_final: 0.8328 (mptm) REVERT: B 5 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.7119 (pp20) REVERT: B 135 LYS cc_start: 0.8604 (mptt) cc_final: 0.8348 (mptp) REVERT: B 146 MET cc_start: 0.8910 (mmm) cc_final: 0.8670 (mmm) REVERT: C 146 MET cc_start: 0.8979 (mmm) cc_final: 0.8696 (mmm) REVERT: D 146 MET cc_start: 0.8919 (mmm) cc_final: 0.8350 (mmm) REVERT: E 58 GLU cc_start: 0.8056 (mp0) cc_final: 0.7802 (mp0) REVERT: F 135 LYS cc_start: 0.8581 (mptt) cc_final: 0.8298 (mmmm) REVERT: Q 11 GLU cc_start: 0.7145 (OUTLIER) cc_final: 0.6861 (tm-30) REVERT: Q 14 ARG cc_start: 0.8271 (mtm180) cc_final: 0.8021 (mtm180) REVERT: b 135 LYS cc_start: 0.8606 (mptt) cc_final: 0.8335 (mmmm) REVERT: x 58 GLU cc_start: 0.7826 (mp0) cc_final: 0.7309 (mp0) REVERT: x 70 GLU cc_start: 0.5887 (pm20) cc_final: 0.5451 (pp20) REVERT: x 135 LYS cc_start: 0.8576 (mptt) cc_final: 0.8288 (mptp) REVERT: G 135 LYS cc_start: 0.8585 (mptt) cc_final: 0.8293 (mmmm) REVERT: c 135 LYS cc_start: 0.8615 (mptt) cc_final: 0.8346 (mmmm) REVERT: y 135 LYS cc_start: 0.8598 (mptt) cc_final: 0.8310 (mptp) REVERT: H 135 LYS cc_start: 0.8608 (mptt) cc_final: 0.8328 (mptm) REVERT: S 135 LYS cc_start: 0.8580 (mptt) cc_final: 0.8311 (mptp) REVERT: S 146 MET cc_start: 0.8913 (mmm) cc_final: 0.8580 (mmm) REVERT: d 1 MET cc_start: 0.7904 (OUTLIER) cc_final: 0.7662 (ttp) REVERT: d 32 GLU cc_start: 0.7263 (mp0) cc_final: 0.7023 (mp0) REVERT: d 146 MET cc_start: 0.9023 (mmm) cc_final: 0.8657 (mmm) REVERT: o 146 MET cc_start: 0.8763 (mmm) cc_final: 0.8466 (mmm) REVERT: I 131 LYS cc_start: 0.8247 (OUTLIER) cc_final: 0.7923 (ptmm) REVERT: e 32 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7236 (tp30) REVERT: p 102 ASN cc_start: 0.8288 (m-40) cc_final: 0.8056 (m110) REVERT: 0 135 LYS cc_start: 0.8564 (mptt) cc_final: 0.8316 (mmmt) REVERT: J 11 GLU cc_start: 0.7085 (OUTLIER) cc_final: 0.6707 (mp0) REVERT: f 32 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.7206 (tp30) REVERT: q 70 GLU cc_start: 0.5965 (OUTLIER) cc_final: 0.5450 (pp20) REVERT: 1 102 ASN cc_start: 0.8268 (m-40) cc_final: 0.7984 (m110) REVERT: 1 135 LYS cc_start: 0.8569 (mptt) cc_final: 0.8340 (mmmt) REVERT: K 135 LYS cc_start: 0.8595 (mmmm) cc_final: 0.8260 (mmtt) REVERT: g 135 LYS cc_start: 0.8624 (mptt) cc_final: 0.8335 (mmmm) REVERT: L 11 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.6666 (mp0) REVERT: L 135 LYS cc_start: 0.8586 (mmtm) cc_final: 0.8283 (mmmm) REVERT: M 108 ARG cc_start: 0.8391 (mtp180) cc_final: 0.8079 (mtp-110) REVERT: M 135 LYS cc_start: 0.8719 (mptt) cc_final: 0.8381 (mmmm) REVERT: t 108 ARG cc_start: 0.8490 (mtp180) cc_final: 0.8159 (mtp-110) REVERT: 4 70 GLU cc_start: 0.5877 (pm20) cc_final: 0.5639 (pm20) REVERT: N 135 LYS cc_start: 0.8705 (mptt) cc_final: 0.8432 (mmmm) REVERT: u 102 ASN cc_start: 0.8364 (m-40) cc_final: 0.8013 (m-40) REVERT: 5 1 MET cc_start: 0.7856 (ttp) cc_final: 0.7511 (ttm) REVERT: 5 70 GLU cc_start: 0.6466 (pm20) cc_final: 0.6103 (pp20) REVERT: 5 102 ASN cc_start: 0.8216 (m-40) cc_final: 0.8011 (m110) REVERT: O 108 ARG cc_start: 0.8388 (mtp180) cc_final: 0.8078 (mtp-110) REVERT: O 135 LYS cc_start: 0.8718 (mptt) cc_final: 0.8382 (mmmm) REVERT: k 108 ARG cc_start: 0.8552 (mtp180) cc_final: 0.8297 (mmm-85) REVERT: v 108 ARG cc_start: 0.8460 (mtp180) cc_final: 0.8128 (mtp-110) REVERT: 6 70 GLU cc_start: 0.5822 (pm20) cc_final: 0.5522 (pp20) REVERT: P 135 LYS cc_start: 0.8712 (mptt) cc_final: 0.8442 (mmmm) REVERT: P 154 ARG cc_start: 0.6242 (OUTLIER) cc_final: 0.5730 (ttm-80) REVERT: a 11 GLU cc_start: 0.6993 (OUTLIER) cc_final: 0.6741 (mp0) REVERT: w 102 ASN cc_start: 0.8351 (m-40) cc_final: 0.8018 (m-40) REVERT: 7 102 ASN cc_start: 0.8265 (m-40) cc_final: 0.8021 (m110) outliers start: 199 outliers final: 160 residues processed: 1753 average time/residue: 1.5758 time to fit residues: 3621.6671 Evaluate side-chains 1770 residues out of total 7200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 1599 time to evaluate : 6.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 152 SER Chi-restraints excluded: chain B residue 5 GLU Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 66 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain E residue 7 LYS Chi-restraints excluded: chain F residue 20 SER Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 152 SER Chi-restraints excluded: chain Q residue 7 LYS Chi-restraints excluded: chain Q residue 11 GLU Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain Q residue 112 THR Chi-restraints excluded: chain b residue 152 SER Chi-restraints excluded: chain m residue 66 LEU Chi-restraints excluded: chain x residue 11 GLU Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 152 SER Chi-restraints excluded: chain G residue 7 LYS Chi-restraints excluded: chain G residue 20 SER Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 39 VAL Chi-restraints excluded: chain R residue 20 SER Chi-restraints excluded: chain R residue 28 ASP Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 112 THR Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain n residue 39 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 66 LEU Chi-restraints excluded: chain y residue 56 SER Chi-restraints excluded: chain H residue 7 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 66 LEU Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 104 SER Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 39 VAL Chi-restraints excluded: chain d residue 152 SER Chi-restraints excluded: chain o residue 49 THR Chi-restraints excluded: chain z residue 56 SER Chi-restraints excluded: chain z residue 151 LYS Chi-restraints excluded: chain I residue 28 ASP Chi-restraints excluded: chain I residue 39 VAL Chi-restraints excluded: chain I residue 102 ASN Chi-restraints excluded: chain I residue 131 LYS Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain T residue 28 ASP Chi-restraints excluded: chain T residue 39 VAL Chi-restraints excluded: chain e residue 7 LYS Chi-restraints excluded: chain e residue 20 SER Chi-restraints excluded: chain e residue 32 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 152 SER Chi-restraints excluded: chain p residue 39 VAL Chi-restraints excluded: chain p residue 98 LYS Chi-restraints excluded: chain 0 residue 1 MET Chi-restraints excluded: chain 0 residue 39 VAL Chi-restraints excluded: chain 0 residue 49 THR Chi-restraints excluded: chain 0 residue 152 SER Chi-restraints excluded: chain 0 residue 154 ARG Chi-restraints excluded: chain J residue 11 GLU Chi-restraints excluded: chain J residue 28 ASP Chi-restraints excluded: chain J residue 102 ASN Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain U residue 39 VAL Chi-restraints excluded: chain U residue 152 SER Chi-restraints excluded: chain f residue 7 LYS Chi-restraints excluded: chain f residue 32 GLU Chi-restraints excluded: chain f residue 152 SER Chi-restraints excluded: chain q residue 32 GLU Chi-restraints excluded: chain q residue 39 VAL Chi-restraints excluded: chain q residue 70 GLU Chi-restraints excluded: chain q residue 94 SER Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 152 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 20 SER Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 152 SER Chi-restraints excluded: chain g residue 11 GLU Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 28 ASP Chi-restraints excluded: chain g residue 98 LYS Chi-restraints excluded: chain g residue 102 ASN Chi-restraints excluded: chain r residue 5 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 152 SER Chi-restraints excluded: chain 2 residue 7 LYS Chi-restraints excluded: chain 2 residue 135 LYS Chi-restraints excluded: chain L residue 11 GLU Chi-restraints excluded: chain L residue 20 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 98 LYS Chi-restraints excluded: chain W residue 104 SER Chi-restraints excluded: chain W residue 152 SER Chi-restraints excluded: chain h residue 11 GLU Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 32 GLU Chi-restraints excluded: chain h residue 102 ASN Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 152 SER Chi-restraints excluded: chain 3 residue 7 LYS Chi-restraints excluded: chain 3 residue 135 LYS Chi-restraints excluded: chain M residue 28 ASP Chi-restraints excluded: chain M residue 95 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 152 SER Chi-restraints excluded: chain i residue 7 LYS Chi-restraints excluded: chain i residue 152 SER Chi-restraints excluded: chain t residue 32 GLU Chi-restraints excluded: chain t residue 39 VAL Chi-restraints excluded: chain t residue 152 SER Chi-restraints excluded: chain 4 residue 20 SER Chi-restraints excluded: chain 4 residue 152 SER Chi-restraints excluded: chain N residue 28 ASP Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 152 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 70 GLU Chi-restraints excluded: chain Y residue 152 SER Chi-restraints excluded: chain j residue 39 VAL Chi-restraints excluded: chain j residue 152 SER Chi-restraints excluded: chain u residue 39 VAL Chi-restraints excluded: chain u residue 56 SER Chi-restraints excluded: chain u residue 152 SER Chi-restraints excluded: chain 5 residue 94 SER Chi-restraints excluded: chain 5 residue 152 SER Chi-restraints excluded: chain O residue 28 ASP Chi-restraints excluded: chain O residue 94 SER Chi-restraints excluded: chain O residue 95 GLU Chi-restraints excluded: chain O residue 98 LYS Chi-restraints excluded: chain O residue 102 ASN Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 69 LYS Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain v residue 20 SER Chi-restraints excluded: chain v residue 39 VAL Chi-restraints excluded: chain v residue 152 SER Chi-restraints excluded: chain 6 residue 28 ASP Chi-restraints excluded: chain 6 residue 152 SER Chi-restraints excluded: chain P residue 28 ASP Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 154 ARG Chi-restraints excluded: chain a residue 7 LYS Chi-restraints excluded: chain a residue 11 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 152 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain w residue 20 SER Chi-restraints excluded: chain w residue 39 VAL Chi-restraints excluded: chain w residue 56 SER Chi-restraints excluded: chain w residue 152 SER Chi-restraints excluded: chain 7 residue 152 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 437 optimal weight: 8.9990 chunk 567 optimal weight: 10.0000 chunk 760 optimal weight: 9.9990 chunk 218 optimal weight: 3.9990 chunk 658 optimal weight: 9.9990 chunk 105 optimal weight: 10.0000 chunk 198 optimal weight: 8.9990 chunk 715 optimal weight: 10.0000 chunk 299 optimal weight: 7.9990 chunk 734 optimal weight: 7.9990 chunk 90 optimal weight: 10.0000 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 102 ASN x 88 HIS y 88 HIS ** z 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 102 ASN q 102 ASN V 123 GLN 2 132 HIS W 123 GLN Y 2 GLN a 2 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.128322 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.113170 restraints weight = 70900.648| |-----------------------------------------------------------------------------| r_work (start): 0.3277 rms_B_bonded: 1.14 r_work: 0.3151 rms_B_bonded: 1.70 restraints_weight: 0.5000 r_work: 0.3018 rms_B_bonded: 2.88 restraints_weight: 0.2500 r_work (final): 0.3018 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3009 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3009 r_free = 0.3009 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3009 r_free = 0.3009 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.11 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3009 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8682 moved from start: 0.2334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.060 71700 Z= 0.473 Angle : 0.751 10.920 96900 Z= 0.412 Chirality : 0.056 0.184 11220 Planarity : 0.007 0.058 12540 Dihedral : 5.401 63.270 10067 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 4.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 3.49 % Allowed : 21.00 % Favored : 75.51 % Cbeta Deviations : 0.56 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.79 (0.09), residues: 9120 helix: 2.00 (0.08), residues: 4740 sheet: 0.74 (0.11), residues: 2220 loop : -0.04 (0.15), residues: 2160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP 0 137 HIS 0.011 0.002 HIS D 41 PHE 0.023 0.003 PHE V 15 TYR 0.028 0.006 TYR r 91 ARG 0.014 0.001 ARG J 29 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42735.78 seconds wall clock time: 733 minutes 51.66 seconds (44031.66 seconds total)