Starting phenix.real_space_refine on Sat Apr 13 23:57:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aek_11747/04_2024/7aek_11747.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aek_11747/04_2024/7aek_11747.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aek_11747/04_2024/7aek_11747.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aek_11747/04_2024/7aek_11747.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aek_11747/04_2024/7aek_11747.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aek_11747/04_2024/7aek_11747.pdb" } resolution = 2.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.013 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 216 5.16 5 C 57726 2.51 5 N 14994 2.21 5 O 18180 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "3A TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A GLU 25": "OE1" <-> "OE2" Residue "3A PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A ASP 48": "OD1" <-> "OD2" Residue "3A TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A ASP 81": "OD1" <-> "OD2" Residue "3A PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A GLU 157": "OE1" <-> "OE2" Residue "3A PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A ASP 226": "OD1" <-> "OD2" Residue "3A TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A ASP 249": "OD1" <-> "OD2" Residue "3A ASP 280": "OD1" <-> "OD2" Residue "3A ASP 284": "OD1" <-> "OD2" Residue "3A ASP 285": "OD1" <-> "OD2" Residue "3A GLU 333": "OE1" <-> "OE2" Residue "3A ASP 344": "OD1" <-> "OD2" Residue "3A GLU 362": "OE1" <-> "OE2" Residue "3A ASP 363": "OD1" <-> "OD2" Residue "3A PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A GLU 388": "OE1" <-> "OE2" Residue "3A ASP 454": "OD1" <-> "OD2" Residue "3A ARG 476": "NH1" <-> "NH2" Residue "3A ASP 485": "OD1" <-> "OD2" Residue "3A ARG 520": "NH1" <-> "NH2" Residue "3A TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A GLU 610": "OE1" <-> "OE2" Residue "3A ARG 619": "NH1" <-> "NH2" Residue "3A GLU 663": "OE1" <-> "OE2" Residue "3A GLU 679": "OE1" <-> "OE2" Residue "3A PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3A PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B GLU 25": "OE1" <-> "OE2" Residue "3B PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B ASP 48": "OD1" <-> "OD2" Residue "3B TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B ASP 81": "OD1" <-> "OD2" Residue "3B PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B GLU 157": "OE1" <-> "OE2" Residue "3B PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B ASP 226": "OD1" <-> "OD2" Residue "3B TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B ASP 249": "OD1" <-> "OD2" Residue "3B ASP 280": "OD1" <-> "OD2" Residue "3B ASP 284": "OD1" <-> "OD2" Residue "3B ASP 285": "OD1" <-> "OD2" Residue "3B GLU 333": "OE1" <-> "OE2" Residue "3B ASP 344": "OD1" <-> "OD2" Residue "3B GLU 362": "OE1" <-> "OE2" Residue "3B ASP 363": "OD1" <-> "OD2" Residue "3B PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B GLU 388": "OE1" <-> "OE2" Residue "3B ASP 454": "OD1" <-> "OD2" Residue "3B ARG 476": "NH1" <-> "NH2" Residue "3B ASP 485": "OD1" <-> "OD2" Residue "3B ARG 520": "NH1" <-> "NH2" Residue "3B TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B GLU 610": "OE1" <-> "OE2" Residue "3B ARG 619": "NH1" <-> "NH2" Residue "3B GLU 663": "OE1" <-> "OE2" Residue "3B GLU 679": "OE1" <-> "OE2" Residue "3B PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3B PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C GLU 25": "OE1" <-> "OE2" Residue "3C PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C ASP 48": "OD1" <-> "OD2" Residue "3C TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C ASP 81": "OD1" <-> "OD2" Residue "3C PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C GLU 157": "OE1" <-> "OE2" Residue "3C PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C ASP 226": "OD1" <-> "OD2" Residue "3C TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C ASP 249": "OD1" <-> "OD2" Residue "3C ASP 280": "OD1" <-> "OD2" Residue "3C ASP 284": "OD1" <-> "OD2" Residue "3C ASP 285": "OD1" <-> "OD2" Residue "3C GLU 333": "OE1" <-> "OE2" Residue "3C ASP 344": "OD1" <-> "OD2" Residue "3C GLU 362": "OE1" <-> "OE2" Residue "3C ASP 363": "OD1" <-> "OD2" Residue "3C PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C GLU 388": "OE1" <-> "OE2" Residue "3C ASP 454": "OD1" <-> "OD2" Residue "3C ARG 476": "NH1" <-> "NH2" Residue "3C ASP 485": "OD1" <-> "OD2" Residue "3C ARG 520": "NH1" <-> "NH2" Residue "3C TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C GLU 610": "OE1" <-> "OE2" Residue "3C ARG 619": "NH1" <-> "NH2" Residue "3C GLU 663": "OE1" <-> "OE2" Residue "3C GLU 679": "OE1" <-> "OE2" Residue "3C PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3C PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D GLU 25": "OE1" <-> "OE2" Residue "3D PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D ASP 48": "OD1" <-> "OD2" Residue "3D TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D ASP 81": "OD1" <-> "OD2" Residue "3D PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D GLU 157": "OE1" <-> "OE2" Residue "3D PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D ASP 226": "OD1" <-> "OD2" Residue "3D TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D ASP 249": "OD1" <-> "OD2" Residue "3D ASP 280": "OD1" <-> "OD2" Residue "3D ASP 284": "OD1" <-> "OD2" Residue "3D ASP 285": "OD1" <-> "OD2" Residue "3D GLU 333": "OE1" <-> "OE2" Residue "3D ASP 344": "OD1" <-> "OD2" Residue "3D GLU 362": "OE1" <-> "OE2" Residue "3D ASP 363": "OD1" <-> "OD2" Residue "3D PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D GLU 388": "OE1" <-> "OE2" Residue "3D ASP 454": "OD1" <-> "OD2" Residue "3D ARG 476": "NH1" <-> "NH2" Residue "3D ASP 485": "OD1" <-> "OD2" Residue "3D ARG 520": "NH1" <-> "NH2" Residue "3D TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D GLU 610": "OE1" <-> "OE2" Residue "3D ARG 619": "NH1" <-> "NH2" Residue "3D GLU 663": "OE1" <-> "OE2" Residue "3D GLU 679": "OE1" <-> "OE2" Residue "3D PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3D PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E GLU 25": "OE1" <-> "OE2" Residue "3E PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E ASP 48": "OD1" <-> "OD2" Residue "3E TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E ASP 81": "OD1" <-> "OD2" Residue "3E PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E GLU 157": "OE1" <-> "OE2" Residue "3E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E ASP 226": "OD1" <-> "OD2" Residue "3E TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E ASP 249": "OD1" <-> "OD2" Residue "3E ASP 280": "OD1" <-> "OD2" Residue "3E ASP 284": "OD1" <-> "OD2" Residue "3E ASP 285": "OD1" <-> "OD2" Residue "3E GLU 333": "OE1" <-> "OE2" Residue "3E ASP 344": "OD1" <-> "OD2" Residue "3E GLU 362": "OE1" <-> "OE2" Residue "3E ASP 363": "OD1" <-> "OD2" Residue "3E PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E GLU 388": "OE1" <-> "OE2" Residue "3E ASP 454": "OD1" <-> "OD2" Residue "3E ARG 476": "NH1" <-> "NH2" Residue "3E ASP 485": "OD1" <-> "OD2" Residue "3E ARG 520": "NH1" <-> "NH2" Residue "3E TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E GLU 610": "OE1" <-> "OE2" Residue "3E ARG 619": "NH1" <-> "NH2" Residue "3E GLU 663": "OE1" <-> "OE2" Residue "3E GLU 679": "OE1" <-> "OE2" Residue "3E PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3E PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F GLU 25": "OE1" <-> "OE2" Residue "3F PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F ASP 48": "OD1" <-> "OD2" Residue "3F TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F ASP 81": "OD1" <-> "OD2" Residue "3F PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F GLU 157": "OE1" <-> "OE2" Residue "3F PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F ASP 226": "OD1" <-> "OD2" Residue "3F TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F ASP 249": "OD1" <-> "OD2" Residue "3F ASP 280": "OD1" <-> "OD2" Residue "3F ASP 284": "OD1" <-> "OD2" Residue "3F ASP 285": "OD1" <-> "OD2" Residue "3F GLU 333": "OE1" <-> "OE2" Residue "3F ASP 344": "OD1" <-> "OD2" Residue "3F GLU 362": "OE1" <-> "OE2" Residue "3F ASP 363": "OD1" <-> "OD2" Residue "3F PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F GLU 388": "OE1" <-> "OE2" Residue "3F ASP 454": "OD1" <-> "OD2" Residue "3F ARG 476": "NH1" <-> "NH2" Residue "3F ASP 485": "OD1" <-> "OD2" Residue "3F ARG 520": "NH1" <-> "NH2" Residue "3F TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F GLU 610": "OE1" <-> "OE2" Residue "3F ARG 619": "NH1" <-> "NH2" Residue "3F GLU 663": "OE1" <-> "OE2" Residue "3F GLU 679": "OE1" <-> "OE2" Residue "3F PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3F PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A GLU 25": "OE1" <-> "OE2" Residue "4A PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A ASP 48": "OD1" <-> "OD2" Residue "4A TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A ASP 81": "OD1" <-> "OD2" Residue "4A PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A GLU 157": "OE1" <-> "OE2" Residue "4A PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A ASP 226": "OD1" <-> "OD2" Residue "4A TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A ASP 249": "OD1" <-> "OD2" Residue "4A ASP 280": "OD1" <-> "OD2" Residue "4A ASP 284": "OD1" <-> "OD2" Residue "4A ASP 285": "OD1" <-> "OD2" Residue "4A GLU 333": "OE1" <-> "OE2" Residue "4A ASP 344": "OD1" <-> "OD2" Residue "4A GLU 362": "OE1" <-> "OE2" Residue "4A ASP 363": "OD1" <-> "OD2" Residue "4A PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A GLU 388": "OE1" <-> "OE2" Residue "4A ASP 454": "OD1" <-> "OD2" Residue "4A ARG 476": "NH1" <-> "NH2" Residue "4A ASP 485": "OD1" <-> "OD2" Residue "4A ARG 520": "NH1" <-> "NH2" Residue "4A TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A GLU 610": "OE1" <-> "OE2" Residue "4A ARG 619": "NH1" <-> "NH2" Residue "4A GLU 663": "OE1" <-> "OE2" Residue "4A GLU 679": "OE1" <-> "OE2" Residue "4A PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B GLU 25": "OE1" <-> "OE2" Residue "4B PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ASP 48": "OD1" <-> "OD2" Residue "4B TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ASP 81": "OD1" <-> "OD2" Residue "4B PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B GLU 157": "OE1" <-> "OE2" Residue "4B PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ASP 226": "OD1" <-> "OD2" Residue "4B TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ASP 249": "OD1" <-> "OD2" Residue "4B ASP 280": "OD1" <-> "OD2" Residue "4B ASP 284": "OD1" <-> "OD2" Residue "4B ASP 285": "OD1" <-> "OD2" Residue "4B GLU 333": "OE1" <-> "OE2" Residue "4B ASP 344": "OD1" <-> "OD2" Residue "4B GLU 362": "OE1" <-> "OE2" Residue "4B ASP 363": "OD1" <-> "OD2" Residue "4B PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B GLU 388": "OE1" <-> "OE2" Residue "4B ASP 454": "OD1" <-> "OD2" Residue "4B ARG 476": "NH1" <-> "NH2" Residue "4B ASP 485": "OD1" <-> "OD2" Residue "4B ARG 520": "NH1" <-> "NH2" Residue "4B TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B GLU 610": "OE1" <-> "OE2" Residue "4B ARG 619": "NH1" <-> "NH2" Residue "4B GLU 663": "OE1" <-> "OE2" Residue "4B GLU 679": "OE1" <-> "OE2" Residue "4B PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C GLU 25": "OE1" <-> "OE2" Residue "4C PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C ASP 48": "OD1" <-> "OD2" Residue "4C TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C ASP 81": "OD1" <-> "OD2" Residue "4C PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C GLU 157": "OE1" <-> "OE2" Residue "4C PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C ASP 226": "OD1" <-> "OD2" Residue "4C TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C ASP 249": "OD1" <-> "OD2" Residue "4C ASP 280": "OD1" <-> "OD2" Residue "4C ASP 284": "OD1" <-> "OD2" Residue "4C ASP 285": "OD1" <-> "OD2" Residue "4C GLU 333": "OE1" <-> "OE2" Residue "4C ASP 344": "OD1" <-> "OD2" Residue "4C GLU 362": "OE1" <-> "OE2" Residue "4C ASP 363": "OD1" <-> "OD2" Residue "4C PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C GLU 388": "OE1" <-> "OE2" Residue "4C ASP 454": "OD1" <-> "OD2" Residue "4C ARG 476": "NH1" <-> "NH2" Residue "4C ASP 485": "OD1" <-> "OD2" Residue "4C ARG 520": "NH1" <-> "NH2" Residue "4C TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C GLU 610": "OE1" <-> "OE2" Residue "4C ARG 619": "NH1" <-> "NH2" Residue "4C GLU 663": "OE1" <-> "OE2" Residue "4C GLU 679": "OE1" <-> "OE2" Residue "4C PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D GLU 25": "OE1" <-> "OE2" Residue "4D PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D ASP 48": "OD1" <-> "OD2" Residue "4D TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D ASP 81": "OD1" <-> "OD2" Residue "4D PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D GLU 157": "OE1" <-> "OE2" Residue "4D PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D ASP 226": "OD1" <-> "OD2" Residue "4D TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D ASP 249": "OD1" <-> "OD2" Residue "4D ASP 280": "OD1" <-> "OD2" Residue "4D ASP 284": "OD1" <-> "OD2" Residue "4D ASP 285": "OD1" <-> "OD2" Residue "4D GLU 333": "OE1" <-> "OE2" Residue "4D ASP 344": "OD1" <-> "OD2" Residue "4D GLU 362": "OE1" <-> "OE2" Residue "4D ASP 363": "OD1" <-> "OD2" Residue "4D PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D GLU 388": "OE1" <-> "OE2" Residue "4D ASP 454": "OD1" <-> "OD2" Residue "4D ARG 476": "NH1" <-> "NH2" Residue "4D ASP 485": "OD1" <-> "OD2" Residue "4D ARG 520": "NH1" <-> "NH2" Residue "4D TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D GLU 610": "OE1" <-> "OE2" Residue "4D ARG 619": "NH1" <-> "NH2" Residue "4D GLU 663": "OE1" <-> "OE2" Residue "4D GLU 679": "OE1" <-> "OE2" Residue "4D PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E GLU 25": "OE1" <-> "OE2" Residue "4E PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E ASP 48": "OD1" <-> "OD2" Residue "4E TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E ASP 81": "OD1" <-> "OD2" Residue "4E PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E GLU 157": "OE1" <-> "OE2" Residue "4E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E ASP 226": "OD1" <-> "OD2" Residue "4E TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E ASP 249": "OD1" <-> "OD2" Residue "4E ASP 280": "OD1" <-> "OD2" Residue "4E ASP 284": "OD1" <-> "OD2" Residue "4E ASP 285": "OD1" <-> "OD2" Residue "4E GLU 333": "OE1" <-> "OE2" Residue "4E ASP 344": "OD1" <-> "OD2" Residue "4E GLU 362": "OE1" <-> "OE2" Residue "4E ASP 363": "OD1" <-> "OD2" Residue "4E PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E GLU 388": "OE1" <-> "OE2" Residue "4E ASP 454": "OD1" <-> "OD2" Residue "4E ARG 476": "NH1" <-> "NH2" Residue "4E ASP 485": "OD1" <-> "OD2" Residue "4E ARG 520": "NH1" <-> "NH2" Residue "4E TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E GLU 610": "OE1" <-> "OE2" Residue "4E ARG 619": "NH1" <-> "NH2" Residue "4E GLU 663": "OE1" <-> "OE2" Residue "4E GLU 679": "OE1" <-> "OE2" Residue "4E PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4E PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F GLU 25": "OE1" <-> "OE2" Residue "4F PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F ASP 48": "OD1" <-> "OD2" Residue "4F TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F ASP 81": "OD1" <-> "OD2" Residue "4F PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F GLU 157": "OE1" <-> "OE2" Residue "4F PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F ASP 226": "OD1" <-> "OD2" Residue "4F TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F ASP 249": "OD1" <-> "OD2" Residue "4F ASP 280": "OD1" <-> "OD2" Residue "4F ASP 284": "OD1" <-> "OD2" Residue "4F ASP 285": "OD1" <-> "OD2" Residue "4F GLU 333": "OE1" <-> "OE2" Residue "4F ASP 344": "OD1" <-> "OD2" Residue "4F GLU 362": "OE1" <-> "OE2" Residue "4F ASP 363": "OD1" <-> "OD2" Residue "4F PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F GLU 388": "OE1" <-> "OE2" Residue "4F ASP 454": "OD1" <-> "OD2" Residue "4F ARG 476": "NH1" <-> "NH2" Residue "4F ASP 485": "OD1" <-> "OD2" Residue "4F ARG 520": "NH1" <-> "NH2" Residue "4F TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F GLU 610": "OE1" <-> "OE2" Residue "4F ARG 619": "NH1" <-> "NH2" Residue "4F GLU 663": "OE1" <-> "OE2" Residue "4F GLU 679": "OE1" <-> "OE2" Residue "4F PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4F PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 25": "OE1" <-> "OE2" Residue "5A PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 48": "OD1" <-> "OD2" Residue "5A TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 81": "OD1" <-> "OD2" Residue "5A PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 157": "OE1" <-> "OE2" Residue "5A PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 226": "OD1" <-> "OD2" Residue "5A TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 249": "OD1" <-> "OD2" Residue "5A ASP 280": "OD1" <-> "OD2" Residue "5A ASP 284": "OD1" <-> "OD2" Residue "5A ASP 285": "OD1" <-> "OD2" Residue "5A GLU 333": "OE1" <-> "OE2" Residue "5A ASP 344": "OD1" <-> "OD2" Residue "5A GLU 362": "OE1" <-> "OE2" Residue "5A ASP 363": "OD1" <-> "OD2" Residue "5A PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 388": "OE1" <-> "OE2" Residue "5A ASP 454": "OD1" <-> "OD2" Residue "5A ARG 476": "NH1" <-> "NH2" Residue "5A ASP 485": "OD1" <-> "OD2" Residue "5A ARG 520": "NH1" <-> "NH2" Residue "5A TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 610": "OE1" <-> "OE2" Residue "5A ARG 619": "NH1" <-> "NH2" Residue "5A GLU 663": "OE1" <-> "OE2" Residue "5A GLU 679": "OE1" <-> "OE2" Residue "5A PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 25": "OE1" <-> "OE2" Residue "5B PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 48": "OD1" <-> "OD2" Residue "5B TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 81": "OD1" <-> "OD2" Residue "5B PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 157": "OE1" <-> "OE2" Residue "5B PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 226": "OD1" <-> "OD2" Residue "5B TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 249": "OD1" <-> "OD2" Residue "5B ASP 280": "OD1" <-> "OD2" Residue "5B ASP 284": "OD1" <-> "OD2" Residue "5B ASP 285": "OD1" <-> "OD2" Residue "5B GLU 333": "OE1" <-> "OE2" Residue "5B ASP 344": "OD1" <-> "OD2" Residue "5B GLU 362": "OE1" <-> "OE2" Residue "5B ASP 363": "OD1" <-> "OD2" Residue "5B PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 388": "OE1" <-> "OE2" Residue "5B ASP 454": "OD1" <-> "OD2" Residue "5B ARG 476": "NH1" <-> "NH2" Residue "5B ASP 485": "OD1" <-> "OD2" Residue "5B ARG 520": "NH1" <-> "NH2" Residue "5B TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 610": "OE1" <-> "OE2" Residue "5B ARG 619": "NH1" <-> "NH2" Residue "5B GLU 663": "OE1" <-> "OE2" Residue "5B GLU 679": "OE1" <-> "OE2" Residue "5B PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 25": "OE1" <-> "OE2" Residue "5C PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 48": "OD1" <-> "OD2" Residue "5C TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 81": "OD1" <-> "OD2" Residue "5C PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 157": "OE1" <-> "OE2" Residue "5C PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 226": "OD1" <-> "OD2" Residue "5C TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 249": "OD1" <-> "OD2" Residue "5C ASP 280": "OD1" <-> "OD2" Residue "5C ASP 284": "OD1" <-> "OD2" Residue "5C ASP 285": "OD1" <-> "OD2" Residue "5C GLU 333": "OE1" <-> "OE2" Residue "5C ASP 344": "OD1" <-> "OD2" Residue "5C GLU 362": "OE1" <-> "OE2" Residue "5C ASP 363": "OD1" <-> "OD2" Residue "5C PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 388": "OE1" <-> "OE2" Residue "5C ASP 454": "OD1" <-> "OD2" Residue "5C ARG 476": "NH1" <-> "NH2" Residue "5C ASP 485": "OD1" <-> "OD2" Residue "5C ARG 520": "NH1" <-> "NH2" Residue "5C TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 610": "OE1" <-> "OE2" Residue "5C ARG 619": "NH1" <-> "NH2" Residue "5C GLU 663": "OE1" <-> "OE2" Residue "5C GLU 679": "OE1" <-> "OE2" Residue "5C PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D GLU 25": "OE1" <-> "OE2" Residue "5D PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D ASP 48": "OD1" <-> "OD2" Residue "5D TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D ASP 81": "OD1" <-> "OD2" Residue "5D PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D GLU 157": "OE1" <-> "OE2" Residue "5D PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D ASP 226": "OD1" <-> "OD2" Residue "5D TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D ASP 249": "OD1" <-> "OD2" Residue "5D ASP 280": "OD1" <-> "OD2" Residue "5D ASP 284": "OD1" <-> "OD2" Residue "5D ASP 285": "OD1" <-> "OD2" Residue "5D GLU 333": "OE1" <-> "OE2" Residue "5D ASP 344": "OD1" <-> "OD2" Residue "5D GLU 362": "OE1" <-> "OE2" Residue "5D ASP 363": "OD1" <-> "OD2" Residue "5D PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D GLU 388": "OE1" <-> "OE2" Residue "5D ASP 454": "OD1" <-> "OD2" Residue "5D ARG 476": "NH1" <-> "NH2" Residue "5D ASP 485": "OD1" <-> "OD2" Residue "5D ARG 520": "NH1" <-> "NH2" Residue "5D TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D GLU 610": "OE1" <-> "OE2" Residue "5D ARG 619": "NH1" <-> "NH2" Residue "5D GLU 663": "OE1" <-> "OE2" Residue "5D GLU 679": "OE1" <-> "OE2" Residue "5D PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E GLU 25": "OE1" <-> "OE2" Residue "5E PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E ASP 48": "OD1" <-> "OD2" Residue "5E TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E ASP 81": "OD1" <-> "OD2" Residue "5E PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E GLU 157": "OE1" <-> "OE2" Residue "5E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E ASP 226": "OD1" <-> "OD2" Residue "5E TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E ASP 249": "OD1" <-> "OD2" Residue "5E ASP 280": "OD1" <-> "OD2" Residue "5E ASP 284": "OD1" <-> "OD2" Residue "5E ASP 285": "OD1" <-> "OD2" Residue "5E GLU 333": "OE1" <-> "OE2" Residue "5E ASP 344": "OD1" <-> "OD2" Residue "5E GLU 362": "OE1" <-> "OE2" Residue "5E ASP 363": "OD1" <-> "OD2" Residue "5E PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E GLU 388": "OE1" <-> "OE2" Residue "5E ASP 454": "OD1" <-> "OD2" Residue "5E ARG 476": "NH1" <-> "NH2" Residue "5E ASP 485": "OD1" <-> "OD2" Residue "5E ARG 520": "NH1" <-> "NH2" Residue "5E TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E GLU 610": "OE1" <-> "OE2" Residue "5E ARG 619": "NH1" <-> "NH2" Residue "5E GLU 663": "OE1" <-> "OE2" Residue "5E GLU 679": "OE1" <-> "OE2" Residue "5E PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5E PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F GLU 25": "OE1" <-> "OE2" Residue "5F PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F ASP 48": "OD1" <-> "OD2" Residue "5F TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F ASP 81": "OD1" <-> "OD2" Residue "5F PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F GLU 157": "OE1" <-> "OE2" Residue "5F PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F ASP 226": "OD1" <-> "OD2" Residue "5F TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F ASP 249": "OD1" <-> "OD2" Residue "5F ASP 280": "OD1" <-> "OD2" Residue "5F ASP 284": "OD1" <-> "OD2" Residue "5F ASP 285": "OD1" <-> "OD2" Residue "5F GLU 333": "OE1" <-> "OE2" Residue "5F ASP 344": "OD1" <-> "OD2" Residue "5F GLU 362": "OE1" <-> "OE2" Residue "5F ASP 363": "OD1" <-> "OD2" Residue "5F PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F GLU 388": "OE1" <-> "OE2" Residue "5F ASP 454": "OD1" <-> "OD2" Residue "5F ARG 476": "NH1" <-> "NH2" Residue "5F ASP 485": "OD1" <-> "OD2" Residue "5F ARG 520": "NH1" <-> "NH2" Residue "5F TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F GLU 610": "OE1" <-> "OE2" Residue "5F ARG 619": "NH1" <-> "NH2" Residue "5F GLU 663": "OE1" <-> "OE2" Residue "5F GLU 679": "OE1" <-> "OE2" Residue "5F PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5F PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.28s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 91116 Number of models: 1 Model: "" Number of chains: 18 Chain: "3A" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "3B" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "3C" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "3D" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "3E" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "3F" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "4A" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "4B" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "4C" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "4D" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "4E" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "4F" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "5A" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "5B" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "5C" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "5D" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "5E" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "5F" Number of atoms: 5062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 656, 5062 Classifications: {'peptide': 656} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 626} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Time building chain proxies: 36.73, per 1000 atoms: 0.40 Number of scatterers: 91116 At special positions: 0 Unit cell: (337.7, 337.7, 103.4, 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 216 16.00 O 18180 8.00 N 14994 7.00 C 57726 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: 26.10 Conformation dependent library (CDL) restraints added in 12.6 seconds 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 22320 Finding SS restraints... Secondary structure from input PDB file: 504 helices and 96 sheets defined 47.3% alpha, 11.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.19 Creating SS restraints... Processing helix chain '3A' and resid 58 through 66 removed outlier: 3.633A pdb=" N TYR3A 65 " --> pdb=" O ASP3A 61 " (cutoff:3.500A) Processing helix chain '3A' and resid 104 through 115 Processing helix chain '3A' and resid 141 through 153 removed outlier: 3.831A pdb=" N LEU3A 145 " --> pdb=" O ASN3A 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL3A 151 " --> pdb=" O SER3A 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE3A 152 " --> pdb=" O GLY3A 148 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG3A 153 " --> pdb=" O LEU3A 149 " (cutoff:3.500A) Processing helix chain '3A' and resid 165 through 169 Processing helix chain '3A' and resid 171 through 190 removed outlier: 3.564A pdb=" N PHE3A 175 " --> pdb=" O THR3A 171 " (cutoff:3.500A) Processing helix chain '3A' and resid 212 through 221 Processing helix chain '3A' and resid 224 through 229 Processing helix chain '3A' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE3A 251 " --> pdb=" O ALA3A 248 " (cutoff:3.500A) Processing helix chain '3A' and resid 261 through 274 removed outlier: 3.502A pdb=" N ASN3A 269 " --> pdb=" O THR3A 265 " (cutoff:3.500A) Processing helix chain '3A' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU3A 283 " --> pdb=" O ILE3A 279 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP3A 285 " --> pdb=" O ALA3A 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU3A 286 " --> pdb=" O ILE3A 282 " (cutoff:3.500A) Processing helix chain '3A' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER3A 330 " --> pdb=" O ALA3A 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU3A 331 " --> pdb=" O ASN3A 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU3A 341 " --> pdb=" O SER3A 337 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU3A 348 " --> pdb=" O ASP3A 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN3A 350 " --> pdb=" O LYS3A 346 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS3A 351 " --> pdb=" O GLU3A 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP3A 352 " --> pdb=" O GLU3A 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER3A 355 " --> pdb=" O LYS3A 351 " (cutoff:3.500A) Processing helix chain '3A' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS3A 367 " --> pdb=" O ASP3A 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL3A 376 " --> pdb=" O ASP3A 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE3A 377 " --> pdb=" O ALA3A 373 " (cutoff:3.500A) Processing helix chain '3A' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA3A 391 " --> pdb=" O ILE3A 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS3A 392 " --> pdb=" O GLU3A 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER3A 395 " --> pdb=" O ALA3A 391 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS3A 402 " --> pdb=" O LEU3A 398 " (cutoff:3.500A) Processing helix chain '3A' and resid 405 through 407 No H-bonds generated for 'chain '3A' and resid 405 through 407' Processing helix chain '3A' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER3A 415 " --> pdb=" O GLU3A 411 " (cutoff:3.500A) Processing helix chain '3A' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA3A 423 " --> pdb=" O LEU3A 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE3A 425 " --> pdb=" O PHE3A 421 " (cutoff:3.500A) Processing helix chain '3A' and resid 426 through 428 No H-bonds generated for 'chain '3A' and resid 426 through 428' Processing helix chain '3A' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN3A 434 " --> pdb=" O TYR3A 431 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N THR3A 435 " --> pdb=" O ASP3A 432 " (cutoff:3.500A) No H-bonds generated for 'chain '3A' and resid 431 through 435' Processing helix chain '3A' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP3A 455 " --> pdb=" O THR3A 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE3A 456 " --> pdb=" O ARG3A 452 " (cutoff:3.500A) Processing helix chain '3A' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU3A 482 " --> pdb=" O SER3A 479 " (cutoff:3.500A) Processing helix chain '3A' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU3A 494 " --> pdb=" O ASN3A 490 " (cutoff:3.500A) Processing helix chain '3A' and resid 505 through 520 Processing helix chain '3A' and resid 546 through 551 Processing helix chain '3A' and resid 586 through 605 removed outlier: 3.626A pdb=" N GLU3A 598 " --> pdb=" O ASN3A 594 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLU3A 605 " --> pdb=" O LYS3A 601 " (cutoff:3.500A) Processing helix chain '3A' and resid 606 through 608 No H-bonds generated for 'chain '3A' and resid 606 through 608' Processing helix chain '3A' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG3A 619 " --> pdb=" O ASN3A 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU3A 630 " --> pdb=" O ASN3A 626 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN3A 631 " --> pdb=" O PHE3A 627 " (cutoff:3.500A) Processing helix chain '3A' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA3A 645 " --> pdb=" O LYS3A 641 " (cutoff:3.500A) No H-bonds generated for 'chain '3A' and resid 641 through 645' Processing helix chain '3A' and resid 657 through 664 Processing helix chain '3B' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR3B 65 " --> pdb=" O ASP3B 61 " (cutoff:3.500A) Processing helix chain '3B' and resid 104 through 115 Processing helix chain '3B' and resid 141 through 153 removed outlier: 3.831A pdb=" N LEU3B 145 " --> pdb=" O ASN3B 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL3B 151 " --> pdb=" O SER3B 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE3B 152 " --> pdb=" O GLY3B 148 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG3B 153 " --> pdb=" O LEU3B 149 " (cutoff:3.500A) Processing helix chain '3B' and resid 165 through 169 Processing helix chain '3B' and resid 171 through 190 removed outlier: 3.564A pdb=" N PHE3B 175 " --> pdb=" O THR3B 171 " (cutoff:3.500A) Processing helix chain '3B' and resid 212 through 221 Processing helix chain '3B' and resid 224 through 229 Processing helix chain '3B' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE3B 251 " --> pdb=" O ALA3B 248 " (cutoff:3.500A) Processing helix chain '3B' and resid 261 through 274 removed outlier: 3.502A pdb=" N ASN3B 269 " --> pdb=" O THR3B 265 " (cutoff:3.500A) Processing helix chain '3B' and resid 279 through 287 removed outlier: 3.739A pdb=" N LEU3B 283 " --> pdb=" O ILE3B 279 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP3B 285 " --> pdb=" O ALA3B 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU3B 286 " --> pdb=" O ILE3B 282 " (cutoff:3.500A) Processing helix chain '3B' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER3B 330 " --> pdb=" O ALA3B 326 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU3B 331 " --> pdb=" O ASN3B 327 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU3B 341 " --> pdb=" O SER3B 337 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU3B 348 " --> pdb=" O ASP3B 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN3B 350 " --> pdb=" O LYS3B 346 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS3B 351 " --> pdb=" O GLU3B 347 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP3B 352 " --> pdb=" O GLU3B 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER3B 355 " --> pdb=" O LYS3B 351 " (cutoff:3.500A) Processing helix chain '3B' and resid 363 through 378 removed outlier: 3.571A pdb=" N LYS3B 367 " --> pdb=" O ASP3B 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL3B 376 " --> pdb=" O ASP3B 372 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE3B 377 " --> pdb=" O ALA3B 373 " (cutoff:3.500A) Processing helix chain '3B' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA3B 391 " --> pdb=" O ILE3B 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS3B 392 " --> pdb=" O GLU3B 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER3B 395 " --> pdb=" O ALA3B 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS3B 402 " --> pdb=" O LEU3B 398 " (cutoff:3.500A) Processing helix chain '3B' and resid 405 through 407 No H-bonds generated for 'chain '3B' and resid 405 through 407' Processing helix chain '3B' and resid 410 through 415 removed outlier: 3.572A pdb=" N SER3B 415 " --> pdb=" O GLU3B 411 " (cutoff:3.500A) Processing helix chain '3B' and resid 419 through 425 removed outlier: 4.182A pdb=" N ALA3B 423 " --> pdb=" O LEU3B 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE3B 425 " --> pdb=" O PHE3B 421 " (cutoff:3.500A) Processing helix chain '3B' and resid 426 through 428 No H-bonds generated for 'chain '3B' and resid 426 through 428' Processing helix chain '3B' and resid 431 through 435 removed outlier: 3.752A pdb=" N ASN3B 434 " --> pdb=" O TYR3B 431 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N THR3B 435 " --> pdb=" O ASP3B 432 " (cutoff:3.500A) No H-bonds generated for 'chain '3B' and resid 431 through 435' Processing helix chain '3B' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP3B 455 " --> pdb=" O THR3B 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE3B 456 " --> pdb=" O ARG3B 452 " (cutoff:3.500A) Processing helix chain '3B' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU3B 482 " --> pdb=" O SER3B 479 " (cutoff:3.500A) Processing helix chain '3B' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU3B 494 " --> pdb=" O ASN3B 490 " (cutoff:3.500A) Processing helix chain '3B' and resid 505 through 520 Processing helix chain '3B' and resid 546 through 551 Processing helix chain '3B' and resid 586 through 605 removed outlier: 3.626A pdb=" N GLU3B 598 " --> pdb=" O ASN3B 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU3B 605 " --> pdb=" O LYS3B 601 " (cutoff:3.500A) Processing helix chain '3B' and resid 606 through 608 No H-bonds generated for 'chain '3B' and resid 606 through 608' Processing helix chain '3B' and resid 613 through 634 removed outlier: 3.736A pdb=" N ARG3B 619 " --> pdb=" O ASN3B 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU3B 630 " --> pdb=" O ASN3B 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN3B 631 " --> pdb=" O PHE3B 627 " (cutoff:3.500A) Processing helix chain '3B' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA3B 645 " --> pdb=" O LYS3B 641 " (cutoff:3.500A) No H-bonds generated for 'chain '3B' and resid 641 through 645' Processing helix chain '3B' and resid 657 through 664 Processing helix chain '3C' and resid 58 through 66 removed outlier: 3.633A pdb=" N TYR3C 65 " --> pdb=" O ASP3C 61 " (cutoff:3.500A) Processing helix chain '3C' and resid 104 through 115 Processing helix chain '3C' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU3C 145 " --> pdb=" O ASN3C 141 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N VAL3C 151 " --> pdb=" O SER3C 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE3C 152 " --> pdb=" O GLY3C 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG3C 153 " --> pdb=" O LEU3C 149 " (cutoff:3.500A) Processing helix chain '3C' and resid 165 through 169 Processing helix chain '3C' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE3C 175 " --> pdb=" O THR3C 171 " (cutoff:3.500A) Processing helix chain '3C' and resid 212 through 221 Processing helix chain '3C' and resid 224 through 229 Processing helix chain '3C' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE3C 251 " --> pdb=" O ALA3C 248 " (cutoff:3.500A) Processing helix chain '3C' and resid 261 through 274 removed outlier: 3.502A pdb=" N ASN3C 269 " --> pdb=" O THR3C 265 " (cutoff:3.500A) Processing helix chain '3C' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU3C 283 " --> pdb=" O ILE3C 279 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP3C 285 " --> pdb=" O ALA3C 281 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU3C 286 " --> pdb=" O ILE3C 282 " (cutoff:3.500A) Processing helix chain '3C' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER3C 330 " --> pdb=" O ALA3C 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU3C 331 " --> pdb=" O ASN3C 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU3C 341 " --> pdb=" O SER3C 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU3C 348 " --> pdb=" O ASP3C 344 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN3C 350 " --> pdb=" O LYS3C 346 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS3C 351 " --> pdb=" O GLU3C 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP3C 352 " --> pdb=" O GLU3C 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER3C 355 " --> pdb=" O LYS3C 351 " (cutoff:3.500A) Processing helix chain '3C' and resid 363 through 378 removed outlier: 3.571A pdb=" N LYS3C 367 " --> pdb=" O ASP3C 363 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL3C 376 " --> pdb=" O ASP3C 372 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE3C 377 " --> pdb=" O ALA3C 373 " (cutoff:3.500A) Processing helix chain '3C' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA3C 391 " --> pdb=" O ILE3C 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS3C 392 " --> pdb=" O GLU3C 388 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N SER3C 395 " --> pdb=" O ALA3C 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS3C 402 " --> pdb=" O LEU3C 398 " (cutoff:3.500A) Processing helix chain '3C' and resid 405 through 407 No H-bonds generated for 'chain '3C' and resid 405 through 407' Processing helix chain '3C' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER3C 415 " --> pdb=" O GLU3C 411 " (cutoff:3.500A) Processing helix chain '3C' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA3C 423 " --> pdb=" O LEU3C 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE3C 425 " --> pdb=" O PHE3C 421 " (cutoff:3.500A) Processing helix chain '3C' and resid 426 through 428 No H-bonds generated for 'chain '3C' and resid 426 through 428' Processing helix chain '3C' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN3C 434 " --> pdb=" O TYR3C 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR3C 435 " --> pdb=" O ASP3C 432 " (cutoff:3.500A) No H-bonds generated for 'chain '3C' and resid 431 through 435' Processing helix chain '3C' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP3C 455 " --> pdb=" O THR3C 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE3C 456 " --> pdb=" O ARG3C 452 " (cutoff:3.500A) Processing helix chain '3C' and resid 478 through 482 removed outlier: 3.745A pdb=" N GLU3C 482 " --> pdb=" O SER3C 479 " (cutoff:3.500A) Processing helix chain '3C' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU3C 494 " --> pdb=" O ASN3C 490 " (cutoff:3.500A) Processing helix chain '3C' and resid 505 through 520 Processing helix chain '3C' and resid 546 through 551 Processing helix chain '3C' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU3C 598 " --> pdb=" O ASN3C 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU3C 605 " --> pdb=" O LYS3C 601 " (cutoff:3.500A) Processing helix chain '3C' and resid 606 through 608 No H-bonds generated for 'chain '3C' and resid 606 through 608' Processing helix chain '3C' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG3C 619 " --> pdb=" O ASN3C 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU3C 630 " --> pdb=" O ASN3C 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN3C 631 " --> pdb=" O PHE3C 627 " (cutoff:3.500A) Processing helix chain '3C' and resid 641 through 645 removed outlier: 3.766A pdb=" N ALA3C 645 " --> pdb=" O LYS3C 641 " (cutoff:3.500A) No H-bonds generated for 'chain '3C' and resid 641 through 645' Processing helix chain '3C' and resid 657 through 664 Processing helix chain '3D' and resid 58 through 66 removed outlier: 3.633A pdb=" N TYR3D 65 " --> pdb=" O ASP3D 61 " (cutoff:3.500A) Processing helix chain '3D' and resid 104 through 115 Processing helix chain '3D' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU3D 145 " --> pdb=" O ASN3D 141 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N VAL3D 151 " --> pdb=" O SER3D 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE3D 152 " --> pdb=" O GLY3D 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG3D 153 " --> pdb=" O LEU3D 149 " (cutoff:3.500A) Processing helix chain '3D' and resid 165 through 169 Processing helix chain '3D' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE3D 175 " --> pdb=" O THR3D 171 " (cutoff:3.500A) Processing helix chain '3D' and resid 212 through 221 Processing helix chain '3D' and resid 224 through 229 Processing helix chain '3D' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE3D 251 " --> pdb=" O ALA3D 248 " (cutoff:3.500A) Processing helix chain '3D' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN3D 269 " --> pdb=" O THR3D 265 " (cutoff:3.500A) Processing helix chain '3D' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU3D 283 " --> pdb=" O ILE3D 279 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP3D 285 " --> pdb=" O ALA3D 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU3D 286 " --> pdb=" O ILE3D 282 " (cutoff:3.500A) Processing helix chain '3D' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER3D 330 " --> pdb=" O ALA3D 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU3D 331 " --> pdb=" O ASN3D 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU3D 341 " --> pdb=" O SER3D 337 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU3D 348 " --> pdb=" O ASP3D 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN3D 350 " --> pdb=" O LYS3D 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS3D 351 " --> pdb=" O GLU3D 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP3D 352 " --> pdb=" O GLU3D 348 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER3D 355 " --> pdb=" O LYS3D 351 " (cutoff:3.500A) Processing helix chain '3D' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS3D 367 " --> pdb=" O ASP3D 363 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL3D 376 " --> pdb=" O ASP3D 372 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE3D 377 " --> pdb=" O ALA3D 373 " (cutoff:3.500A) Processing helix chain '3D' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA3D 391 " --> pdb=" O ILE3D 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS3D 392 " --> pdb=" O GLU3D 388 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N SER3D 395 " --> pdb=" O ALA3D 391 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LYS3D 402 " --> pdb=" O LEU3D 398 " (cutoff:3.500A) Processing helix chain '3D' and resid 405 through 407 No H-bonds generated for 'chain '3D' and resid 405 through 407' Processing helix chain '3D' and resid 410 through 415 removed outlier: 3.572A pdb=" N SER3D 415 " --> pdb=" O GLU3D 411 " (cutoff:3.500A) Processing helix chain '3D' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA3D 423 " --> pdb=" O LEU3D 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE3D 425 " --> pdb=" O PHE3D 421 " (cutoff:3.500A) Processing helix chain '3D' and resid 426 through 428 No H-bonds generated for 'chain '3D' and resid 426 through 428' Processing helix chain '3D' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN3D 434 " --> pdb=" O TYR3D 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR3D 435 " --> pdb=" O ASP3D 432 " (cutoff:3.500A) No H-bonds generated for 'chain '3D' and resid 431 through 435' Processing helix chain '3D' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP3D 455 " --> pdb=" O THR3D 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE3D 456 " --> pdb=" O ARG3D 452 " (cutoff:3.500A) Processing helix chain '3D' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU3D 482 " --> pdb=" O SER3D 479 " (cutoff:3.500A) Processing helix chain '3D' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU3D 494 " --> pdb=" O ASN3D 490 " (cutoff:3.500A) Processing helix chain '3D' and resid 505 through 520 Processing helix chain '3D' and resid 546 through 551 Processing helix chain '3D' and resid 586 through 605 removed outlier: 3.627A pdb=" N GLU3D 598 " --> pdb=" O ASN3D 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU3D 605 " --> pdb=" O LYS3D 601 " (cutoff:3.500A) Processing helix chain '3D' and resid 606 through 608 No H-bonds generated for 'chain '3D' and resid 606 through 608' Processing helix chain '3D' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG3D 619 " --> pdb=" O ASN3D 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU3D 630 " --> pdb=" O ASN3D 626 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN3D 631 " --> pdb=" O PHE3D 627 " (cutoff:3.500A) Processing helix chain '3D' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA3D 645 " --> pdb=" O LYS3D 641 " (cutoff:3.500A) No H-bonds generated for 'chain '3D' and resid 641 through 645' Processing helix chain '3D' and resid 657 through 664 Processing helix chain '3E' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR3E 65 " --> pdb=" O ASP3E 61 " (cutoff:3.500A) Processing helix chain '3E' and resid 104 through 115 Processing helix chain '3E' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU3E 145 " --> pdb=" O ASN3E 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL3E 151 " --> pdb=" O SER3E 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE3E 152 " --> pdb=" O GLY3E 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG3E 153 " --> pdb=" O LEU3E 149 " (cutoff:3.500A) Processing helix chain '3E' and resid 165 through 169 Processing helix chain '3E' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE3E 175 " --> pdb=" O THR3E 171 " (cutoff:3.500A) Processing helix chain '3E' and resid 212 through 221 Processing helix chain '3E' and resid 224 through 229 Processing helix chain '3E' and resid 247 through 251 removed outlier: 3.761A pdb=" N ILE3E 251 " --> pdb=" O ALA3E 248 " (cutoff:3.500A) Processing helix chain '3E' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN3E 269 " --> pdb=" O THR3E 265 " (cutoff:3.500A) Processing helix chain '3E' and resid 279 through 287 removed outlier: 3.739A pdb=" N LEU3E 283 " --> pdb=" O ILE3E 279 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP3E 285 " --> pdb=" O ALA3E 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU3E 286 " --> pdb=" O ILE3E 282 " (cutoff:3.500A) Processing helix chain '3E' and resid 322 through 358 removed outlier: 3.695A pdb=" N SER3E 330 " --> pdb=" O ALA3E 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU3E 331 " --> pdb=" O ASN3E 327 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU3E 341 " --> pdb=" O SER3E 337 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU3E 348 " --> pdb=" O ASP3E 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN3E 350 " --> pdb=" O LYS3E 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS3E 351 " --> pdb=" O GLU3E 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP3E 352 " --> pdb=" O GLU3E 348 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER3E 355 " --> pdb=" O LYS3E 351 " (cutoff:3.500A) Processing helix chain '3E' and resid 363 through 378 removed outlier: 3.571A pdb=" N LYS3E 367 " --> pdb=" O ASP3E 363 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL3E 376 " --> pdb=" O ASP3E 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE3E 377 " --> pdb=" O ALA3E 373 " (cutoff:3.500A) Processing helix chain '3E' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA3E 391 " --> pdb=" O ILE3E 387 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LYS3E 392 " --> pdb=" O GLU3E 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER3E 395 " --> pdb=" O ALA3E 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS3E 402 " --> pdb=" O LEU3E 398 " (cutoff:3.500A) Processing helix chain '3E' and resid 405 through 407 No H-bonds generated for 'chain '3E' and resid 405 through 407' Processing helix chain '3E' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER3E 415 " --> pdb=" O GLU3E 411 " (cutoff:3.500A) Processing helix chain '3E' and resid 419 through 425 removed outlier: 4.182A pdb=" N ALA3E 423 " --> pdb=" O LEU3E 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE3E 425 " --> pdb=" O PHE3E 421 " (cutoff:3.500A) Processing helix chain '3E' and resid 426 through 428 No H-bonds generated for 'chain '3E' and resid 426 through 428' Processing helix chain '3E' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN3E 434 " --> pdb=" O TYR3E 431 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR3E 435 " --> pdb=" O ASP3E 432 " (cutoff:3.500A) No H-bonds generated for 'chain '3E' and resid 431 through 435' Processing helix chain '3E' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP3E 455 " --> pdb=" O THR3E 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE3E 456 " --> pdb=" O ARG3E 452 " (cutoff:3.500A) Processing helix chain '3E' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU3E 482 " --> pdb=" O SER3E 479 " (cutoff:3.500A) Processing helix chain '3E' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU3E 494 " --> pdb=" O ASN3E 490 " (cutoff:3.500A) Processing helix chain '3E' and resid 505 through 520 Processing helix chain '3E' and resid 546 through 551 Processing helix chain '3E' and resid 586 through 605 removed outlier: 3.626A pdb=" N GLU3E 598 " --> pdb=" O ASN3E 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU3E 605 " --> pdb=" O LYS3E 601 " (cutoff:3.500A) Processing helix chain '3E' and resid 606 through 608 No H-bonds generated for 'chain '3E' and resid 606 through 608' Processing helix chain '3E' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG3E 619 " --> pdb=" O ASN3E 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU3E 630 " --> pdb=" O ASN3E 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN3E 631 " --> pdb=" O PHE3E 627 " (cutoff:3.500A) Processing helix chain '3E' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA3E 645 " --> pdb=" O LYS3E 641 " (cutoff:3.500A) No H-bonds generated for 'chain '3E' and resid 641 through 645' Processing helix chain '3E' and resid 657 through 664 Processing helix chain '3F' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR3F 65 " --> pdb=" O ASP3F 61 " (cutoff:3.500A) Processing helix chain '3F' and resid 104 through 115 Processing helix chain '3F' and resid 141 through 153 removed outlier: 3.831A pdb=" N LEU3F 145 " --> pdb=" O ASN3F 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL3F 151 " --> pdb=" O SER3F 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE3F 152 " --> pdb=" O GLY3F 148 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG3F 153 " --> pdb=" O LEU3F 149 " (cutoff:3.500A) Processing helix chain '3F' and resid 165 through 169 Processing helix chain '3F' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE3F 175 " --> pdb=" O THR3F 171 " (cutoff:3.500A) Processing helix chain '3F' and resid 212 through 221 Processing helix chain '3F' and resid 224 through 229 Processing helix chain '3F' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE3F 251 " --> pdb=" O ALA3F 248 " (cutoff:3.500A) Processing helix chain '3F' and resid 261 through 274 removed outlier: 3.502A pdb=" N ASN3F 269 " --> pdb=" O THR3F 265 " (cutoff:3.500A) Processing helix chain '3F' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU3F 283 " --> pdb=" O ILE3F 279 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP3F 285 " --> pdb=" O ALA3F 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU3F 286 " --> pdb=" O ILE3F 282 " (cutoff:3.500A) Processing helix chain '3F' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER3F 330 " --> pdb=" O ALA3F 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU3F 331 " --> pdb=" O ASN3F 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU3F 341 " --> pdb=" O SER3F 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU3F 348 " --> pdb=" O ASP3F 344 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN3F 350 " --> pdb=" O LYS3F 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS3F 351 " --> pdb=" O GLU3F 347 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP3F 352 " --> pdb=" O GLU3F 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER3F 355 " --> pdb=" O LYS3F 351 " (cutoff:3.500A) Processing helix chain '3F' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS3F 367 " --> pdb=" O ASP3F 363 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL3F 376 " --> pdb=" O ASP3F 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE3F 377 " --> pdb=" O ALA3F 373 " (cutoff:3.500A) Processing helix chain '3F' and resid 386 through 404 removed outlier: 3.679A pdb=" N ALA3F 391 " --> pdb=" O ILE3F 387 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS3F 392 " --> pdb=" O GLU3F 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER3F 395 " --> pdb=" O ALA3F 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS3F 402 " --> pdb=" O LEU3F 398 " (cutoff:3.500A) Processing helix chain '3F' and resid 405 through 407 No H-bonds generated for 'chain '3F' and resid 405 through 407' Processing helix chain '3F' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER3F 415 " --> pdb=" O GLU3F 411 " (cutoff:3.500A) Processing helix chain '3F' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA3F 423 " --> pdb=" O LEU3F 419 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N PHE3F 425 " --> pdb=" O PHE3F 421 " (cutoff:3.500A) Processing helix chain '3F' and resid 426 through 428 No H-bonds generated for 'chain '3F' and resid 426 through 428' Processing helix chain '3F' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN3F 434 " --> pdb=" O TYR3F 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR3F 435 " --> pdb=" O ASP3F 432 " (cutoff:3.500A) No H-bonds generated for 'chain '3F' and resid 431 through 435' Processing helix chain '3F' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP3F 455 " --> pdb=" O THR3F 451 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE3F 456 " --> pdb=" O ARG3F 452 " (cutoff:3.500A) Processing helix chain '3F' and resid 478 through 482 removed outlier: 3.745A pdb=" N GLU3F 482 " --> pdb=" O SER3F 479 " (cutoff:3.500A) Processing helix chain '3F' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU3F 494 " --> pdb=" O ASN3F 490 " (cutoff:3.500A) Processing helix chain '3F' and resid 505 through 520 Processing helix chain '3F' and resid 546 through 551 Processing helix chain '3F' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU3F 598 " --> pdb=" O ASN3F 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU3F 605 " --> pdb=" O LYS3F 601 " (cutoff:3.500A) Processing helix chain '3F' and resid 606 through 608 No H-bonds generated for 'chain '3F' and resid 606 through 608' Processing helix chain '3F' and resid 613 through 634 removed outlier: 3.736A pdb=" N ARG3F 619 " --> pdb=" O ASN3F 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU3F 630 " --> pdb=" O ASN3F 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN3F 631 " --> pdb=" O PHE3F 627 " (cutoff:3.500A) Processing helix chain '3F' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA3F 645 " --> pdb=" O LYS3F 641 " (cutoff:3.500A) No H-bonds generated for 'chain '3F' and resid 641 through 645' Processing helix chain '3F' and resid 657 through 664 Processing helix chain '4A' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR4A 65 " --> pdb=" O ASP4A 61 " (cutoff:3.500A) Processing helix chain '4A' and resid 104 through 115 Processing helix chain '4A' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU4A 145 " --> pdb=" O ASN4A 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL4A 151 " --> pdb=" O SER4A 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE4A 152 " --> pdb=" O GLY4A 148 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG4A 153 " --> pdb=" O LEU4A 149 " (cutoff:3.500A) Processing helix chain '4A' and resid 165 through 169 Processing helix chain '4A' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE4A 175 " --> pdb=" O THR4A 171 " (cutoff:3.500A) Processing helix chain '4A' and resid 212 through 221 Processing helix chain '4A' and resid 224 through 229 Processing helix chain '4A' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE4A 251 " --> pdb=" O ALA4A 248 " (cutoff:3.500A) Processing helix chain '4A' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN4A 269 " --> pdb=" O THR4A 265 " (cutoff:3.500A) Processing helix chain '4A' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU4A 283 " --> pdb=" O ILE4A 279 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP4A 285 " --> pdb=" O ALA4A 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU4A 286 " --> pdb=" O ILE4A 282 " (cutoff:3.500A) Processing helix chain '4A' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER4A 330 " --> pdb=" O ALA4A 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU4A 331 " --> pdb=" O ASN4A 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU4A 341 " --> pdb=" O SER4A 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU4A 348 " --> pdb=" O ASP4A 344 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN4A 350 " --> pdb=" O LYS4A 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS4A 351 " --> pdb=" O GLU4A 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP4A 352 " --> pdb=" O GLU4A 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER4A 355 " --> pdb=" O LYS4A 351 " (cutoff:3.500A) Processing helix chain '4A' and resid 363 through 378 removed outlier: 3.571A pdb=" N LYS4A 367 " --> pdb=" O ASP4A 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL4A 376 " --> pdb=" O ASP4A 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE4A 377 " --> pdb=" O ALA4A 373 " (cutoff:3.500A) Processing helix chain '4A' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA4A 391 " --> pdb=" O ILE4A 387 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS4A 392 " --> pdb=" O GLU4A 388 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N SER4A 395 " --> pdb=" O ALA4A 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS4A 402 " --> pdb=" O LEU4A 398 " (cutoff:3.500A) Processing helix chain '4A' and resid 405 through 407 No H-bonds generated for 'chain '4A' and resid 405 through 407' Processing helix chain '4A' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER4A 415 " --> pdb=" O GLU4A 411 " (cutoff:3.500A) Processing helix chain '4A' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA4A 423 " --> pdb=" O LEU4A 419 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N PHE4A 425 " --> pdb=" O PHE4A 421 " (cutoff:3.500A) Processing helix chain '4A' and resid 426 through 428 No H-bonds generated for 'chain '4A' and resid 426 through 428' Processing helix chain '4A' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN4A 434 " --> pdb=" O TYR4A 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR4A 435 " --> pdb=" O ASP4A 432 " (cutoff:3.500A) No H-bonds generated for 'chain '4A' and resid 431 through 435' Processing helix chain '4A' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP4A 455 " --> pdb=" O THR4A 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE4A 456 " --> pdb=" O ARG4A 452 " (cutoff:3.500A) Processing helix chain '4A' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU4A 482 " --> pdb=" O SER4A 479 " (cutoff:3.500A) Processing helix chain '4A' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU4A 494 " --> pdb=" O ASN4A 490 " (cutoff:3.500A) Processing helix chain '4A' and resid 505 through 520 Processing helix chain '4A' and resid 546 through 551 Processing helix chain '4A' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU4A 598 " --> pdb=" O ASN4A 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU4A 605 " --> pdb=" O LYS4A 601 " (cutoff:3.500A) Processing helix chain '4A' and resid 606 through 608 No H-bonds generated for 'chain '4A' and resid 606 through 608' Processing helix chain '4A' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG4A 619 " --> pdb=" O ASN4A 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU4A 630 " --> pdb=" O ASN4A 626 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN4A 631 " --> pdb=" O PHE4A 627 " (cutoff:3.500A) Processing helix chain '4A' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA4A 645 " --> pdb=" O LYS4A 641 " (cutoff:3.500A) No H-bonds generated for 'chain '4A' and resid 641 through 645' Processing helix chain '4A' and resid 657 through 664 Processing helix chain '4B' and resid 58 through 66 removed outlier: 3.631A pdb=" N TYR4B 65 " --> pdb=" O ASP4B 61 " (cutoff:3.500A) Processing helix chain '4B' and resid 104 through 115 Processing helix chain '4B' and resid 141 through 153 removed outlier: 3.831A pdb=" N LEU4B 145 " --> pdb=" O ASN4B 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL4B 151 " --> pdb=" O SER4B 147 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE4B 152 " --> pdb=" O GLY4B 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG4B 153 " --> pdb=" O LEU4B 149 " (cutoff:3.500A) Processing helix chain '4B' and resid 165 through 169 Processing helix chain '4B' and resid 171 through 190 removed outlier: 3.566A pdb=" N PHE4B 175 " --> pdb=" O THR4B 171 " (cutoff:3.500A) Processing helix chain '4B' and resid 212 through 221 Processing helix chain '4B' and resid 224 through 229 Processing helix chain '4B' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE4B 251 " --> pdb=" O ALA4B 248 " (cutoff:3.500A) Processing helix chain '4B' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN4B 269 " --> pdb=" O THR4B 265 " (cutoff:3.500A) Processing helix chain '4B' and resid 279 through 287 removed outlier: 3.739A pdb=" N LEU4B 283 " --> pdb=" O ILE4B 279 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP4B 285 " --> pdb=" O ALA4B 281 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU4B 286 " --> pdb=" O ILE4B 282 " (cutoff:3.500A) Processing helix chain '4B' and resid 322 through 358 removed outlier: 3.695A pdb=" N SER4B 330 " --> pdb=" O ALA4B 326 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU4B 331 " --> pdb=" O ASN4B 327 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU4B 341 " --> pdb=" O SER4B 337 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU4B 348 " --> pdb=" O ASP4B 344 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASN4B 350 " --> pdb=" O LYS4B 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS4B 351 " --> pdb=" O GLU4B 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP4B 352 " --> pdb=" O GLU4B 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER4B 355 " --> pdb=" O LYS4B 351 " (cutoff:3.500A) Processing helix chain '4B' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS4B 367 " --> pdb=" O ASP4B 363 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL4B 376 " --> pdb=" O ASP4B 372 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE4B 377 " --> pdb=" O ALA4B 373 " (cutoff:3.500A) Processing helix chain '4B' and resid 386 through 404 removed outlier: 3.679A pdb=" N ALA4B 391 " --> pdb=" O ILE4B 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS4B 392 " --> pdb=" O GLU4B 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER4B 395 " --> pdb=" O ALA4B 391 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LYS4B 402 " --> pdb=" O LEU4B 398 " (cutoff:3.500A) Processing helix chain '4B' and resid 405 through 407 No H-bonds generated for 'chain '4B' and resid 405 through 407' Processing helix chain '4B' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER4B 415 " --> pdb=" O GLU4B 411 " (cutoff:3.500A) Processing helix chain '4B' and resid 419 through 425 removed outlier: 4.180A pdb=" N ALA4B 423 " --> pdb=" O LEU4B 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE4B 425 " --> pdb=" O PHE4B 421 " (cutoff:3.500A) Processing helix chain '4B' and resid 426 through 428 No H-bonds generated for 'chain '4B' and resid 426 through 428' Processing helix chain '4B' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN4B 434 " --> pdb=" O TYR4B 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR4B 435 " --> pdb=" O ASP4B 432 " (cutoff:3.500A) No H-bonds generated for 'chain '4B' and resid 431 through 435' Processing helix chain '4B' and resid 448 through 460 removed outlier: 3.712A pdb=" N ASP4B 455 " --> pdb=" O THR4B 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE4B 456 " --> pdb=" O ARG4B 452 " (cutoff:3.500A) Processing helix chain '4B' and resid 478 through 482 removed outlier: 3.745A pdb=" N GLU4B 482 " --> pdb=" O SER4B 479 " (cutoff:3.500A) Processing helix chain '4B' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU4B 494 " --> pdb=" O ASN4B 490 " (cutoff:3.500A) Processing helix chain '4B' and resid 505 through 520 Processing helix chain '4B' and resid 546 through 551 Processing helix chain '4B' and resid 586 through 605 removed outlier: 3.626A pdb=" N GLU4B 598 " --> pdb=" O ASN4B 594 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLU4B 605 " --> pdb=" O LYS4B 601 " (cutoff:3.500A) Processing helix chain '4B' and resid 606 through 608 No H-bonds generated for 'chain '4B' and resid 606 through 608' Processing helix chain '4B' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG4B 619 " --> pdb=" O ASN4B 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU4B 630 " --> pdb=" O ASN4B 626 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN4B 631 " --> pdb=" O PHE4B 627 " (cutoff:3.500A) Processing helix chain '4B' and resid 641 through 645 removed outlier: 3.766A pdb=" N ALA4B 645 " --> pdb=" O LYS4B 641 " (cutoff:3.500A) No H-bonds generated for 'chain '4B' and resid 641 through 645' Processing helix chain '4B' and resid 657 through 664 Processing helix chain '4C' and resid 58 through 66 removed outlier: 3.633A pdb=" N TYR4C 65 " --> pdb=" O ASP4C 61 " (cutoff:3.500A) Processing helix chain '4C' and resid 104 through 115 Processing helix chain '4C' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU4C 145 " --> pdb=" O ASN4C 141 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N VAL4C 151 " --> pdb=" O SER4C 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE4C 152 " --> pdb=" O GLY4C 148 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG4C 153 " --> pdb=" O LEU4C 149 " (cutoff:3.500A) Processing helix chain '4C' and resid 165 through 169 Processing helix chain '4C' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE4C 175 " --> pdb=" O THR4C 171 " (cutoff:3.500A) Processing helix chain '4C' and resid 212 through 221 Processing helix chain '4C' and resid 224 through 229 Processing helix chain '4C' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE4C 251 " --> pdb=" O ALA4C 248 " (cutoff:3.500A) Processing helix chain '4C' and resid 261 through 274 removed outlier: 3.502A pdb=" N ASN4C 269 " --> pdb=" O THR4C 265 " (cutoff:3.500A) Processing helix chain '4C' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU4C 283 " --> pdb=" O ILE4C 279 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP4C 285 " --> pdb=" O ALA4C 281 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU4C 286 " --> pdb=" O ILE4C 282 " (cutoff:3.500A) Processing helix chain '4C' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER4C 330 " --> pdb=" O ALA4C 326 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU4C 331 " --> pdb=" O ASN4C 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU4C 341 " --> pdb=" O SER4C 337 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU4C 348 " --> pdb=" O ASP4C 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN4C 350 " --> pdb=" O LYS4C 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS4C 351 " --> pdb=" O GLU4C 347 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP4C 352 " --> pdb=" O GLU4C 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER4C 355 " --> pdb=" O LYS4C 351 " (cutoff:3.500A) Processing helix chain '4C' and resid 363 through 378 removed outlier: 3.572A pdb=" N LYS4C 367 " --> pdb=" O ASP4C 363 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL4C 376 " --> pdb=" O ASP4C 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE4C 377 " --> pdb=" O ALA4C 373 " (cutoff:3.500A) Processing helix chain '4C' and resid 386 through 404 removed outlier: 3.679A pdb=" N ALA4C 391 " --> pdb=" O ILE4C 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS4C 392 " --> pdb=" O GLU4C 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER4C 395 " --> pdb=" O ALA4C 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS4C 402 " --> pdb=" O LEU4C 398 " (cutoff:3.500A) Processing helix chain '4C' and resid 405 through 407 No H-bonds generated for 'chain '4C' and resid 405 through 407' Processing helix chain '4C' and resid 410 through 415 removed outlier: 3.572A pdb=" N SER4C 415 " --> pdb=" O GLU4C 411 " (cutoff:3.500A) Processing helix chain '4C' and resid 419 through 425 removed outlier: 4.182A pdb=" N ALA4C 423 " --> pdb=" O LEU4C 419 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N PHE4C 425 " --> pdb=" O PHE4C 421 " (cutoff:3.500A) Processing helix chain '4C' and resid 426 through 428 No H-bonds generated for 'chain '4C' and resid 426 through 428' Processing helix chain '4C' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN4C 434 " --> pdb=" O TYR4C 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR4C 435 " --> pdb=" O ASP4C 432 " (cutoff:3.500A) No H-bonds generated for 'chain '4C' and resid 431 through 435' Processing helix chain '4C' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP4C 455 " --> pdb=" O THR4C 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE4C 456 " --> pdb=" O ARG4C 452 " (cutoff:3.500A) Processing helix chain '4C' and resid 478 through 482 removed outlier: 3.745A pdb=" N GLU4C 482 " --> pdb=" O SER4C 479 " (cutoff:3.500A) Processing helix chain '4C' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU4C 494 " --> pdb=" O ASN4C 490 " (cutoff:3.500A) Processing helix chain '4C' and resid 505 through 520 Processing helix chain '4C' and resid 546 through 551 Processing helix chain '4C' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU4C 598 " --> pdb=" O ASN4C 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU4C 605 " --> pdb=" O LYS4C 601 " (cutoff:3.500A) Processing helix chain '4C' and resid 606 through 608 No H-bonds generated for 'chain '4C' and resid 606 through 608' Processing helix chain '4C' and resid 613 through 634 removed outlier: 3.734A pdb=" N ARG4C 619 " --> pdb=" O ASN4C 615 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU4C 630 " --> pdb=" O ASN4C 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN4C 631 " --> pdb=" O PHE4C 627 " (cutoff:3.500A) Processing helix chain '4C' and resid 641 through 645 removed outlier: 3.766A pdb=" N ALA4C 645 " --> pdb=" O LYS4C 641 " (cutoff:3.500A) No H-bonds generated for 'chain '4C' and resid 641 through 645' Processing helix chain '4C' and resid 657 through 664 Processing helix chain '4D' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR4D 65 " --> pdb=" O ASP4D 61 " (cutoff:3.500A) Processing helix chain '4D' and resid 104 through 115 Processing helix chain '4D' and resid 141 through 153 removed outlier: 3.830A pdb=" N LEU4D 145 " --> pdb=" O ASN4D 141 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N VAL4D 151 " --> pdb=" O SER4D 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE4D 152 " --> pdb=" O GLY4D 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG4D 153 " --> pdb=" O LEU4D 149 " (cutoff:3.500A) Processing helix chain '4D' and resid 165 through 169 Processing helix chain '4D' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE4D 175 " --> pdb=" O THR4D 171 " (cutoff:3.500A) Processing helix chain '4D' and resid 212 through 221 Processing helix chain '4D' and resid 224 through 229 Processing helix chain '4D' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE4D 251 " --> pdb=" O ALA4D 248 " (cutoff:3.500A) Processing helix chain '4D' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN4D 269 " --> pdb=" O THR4D 265 " (cutoff:3.500A) Processing helix chain '4D' and resid 279 through 287 removed outlier: 3.739A pdb=" N LEU4D 283 " --> pdb=" O ILE4D 279 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP4D 285 " --> pdb=" O ALA4D 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU4D 286 " --> pdb=" O ILE4D 282 " (cutoff:3.500A) Processing helix chain '4D' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER4D 330 " --> pdb=" O ALA4D 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU4D 331 " --> pdb=" O ASN4D 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU4D 341 " --> pdb=" O SER4D 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU4D 348 " --> pdb=" O ASP4D 344 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN4D 350 " --> pdb=" O LYS4D 346 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS4D 351 " --> pdb=" O GLU4D 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP4D 352 " --> pdb=" O GLU4D 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER4D 355 " --> pdb=" O LYS4D 351 " (cutoff:3.500A) Processing helix chain '4D' and resid 363 through 378 removed outlier: 3.571A pdb=" N LYS4D 367 " --> pdb=" O ASP4D 363 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL4D 376 " --> pdb=" O ASP4D 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE4D 377 " --> pdb=" O ALA4D 373 " (cutoff:3.500A) Processing helix chain '4D' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA4D 391 " --> pdb=" O ILE4D 387 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LYS4D 392 " --> pdb=" O GLU4D 388 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N SER4D 395 " --> pdb=" O ALA4D 391 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS4D 402 " --> pdb=" O LEU4D 398 " (cutoff:3.500A) Processing helix chain '4D' and resid 405 through 407 No H-bonds generated for 'chain '4D' and resid 405 through 407' Processing helix chain '4D' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER4D 415 " --> pdb=" O GLU4D 411 " (cutoff:3.500A) Processing helix chain '4D' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA4D 423 " --> pdb=" O LEU4D 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE4D 425 " --> pdb=" O PHE4D 421 " (cutoff:3.500A) Processing helix chain '4D' and resid 426 through 428 No H-bonds generated for 'chain '4D' and resid 426 through 428' Processing helix chain '4D' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN4D 434 " --> pdb=" O TYR4D 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR4D 435 " --> pdb=" O ASP4D 432 " (cutoff:3.500A) No H-bonds generated for 'chain '4D' and resid 431 through 435' Processing helix chain '4D' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP4D 455 " --> pdb=" O THR4D 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE4D 456 " --> pdb=" O ARG4D 452 " (cutoff:3.500A) Processing helix chain '4D' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU4D 482 " --> pdb=" O SER4D 479 " (cutoff:3.500A) Processing helix chain '4D' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU4D 494 " --> pdb=" O ASN4D 490 " (cutoff:3.500A) Processing helix chain '4D' and resid 505 through 520 Processing helix chain '4D' and resid 546 through 551 Processing helix chain '4D' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU4D 598 " --> pdb=" O ASN4D 594 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLU4D 605 " --> pdb=" O LYS4D 601 " (cutoff:3.500A) Processing helix chain '4D' and resid 606 through 608 No H-bonds generated for 'chain '4D' and resid 606 through 608' Processing helix chain '4D' and resid 613 through 634 removed outlier: 3.736A pdb=" N ARG4D 619 " --> pdb=" O ASN4D 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU4D 630 " --> pdb=" O ASN4D 626 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN4D 631 " --> pdb=" O PHE4D 627 " (cutoff:3.500A) Processing helix chain '4D' and resid 641 through 645 removed outlier: 3.766A pdb=" N ALA4D 645 " --> pdb=" O LYS4D 641 " (cutoff:3.500A) No H-bonds generated for 'chain '4D' and resid 641 through 645' Processing helix chain '4D' and resid 657 through 664 Processing helix chain '4E' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR4E 65 " --> pdb=" O ASP4E 61 " (cutoff:3.500A) Processing helix chain '4E' and resid 104 through 115 Processing helix chain '4E' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU4E 145 " --> pdb=" O ASN4E 141 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N VAL4E 151 " --> pdb=" O SER4E 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE4E 152 " --> pdb=" O GLY4E 148 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG4E 153 " --> pdb=" O LEU4E 149 " (cutoff:3.500A) Processing helix chain '4E' and resid 165 through 169 Processing helix chain '4E' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE4E 175 " --> pdb=" O THR4E 171 " (cutoff:3.500A) Processing helix chain '4E' and resid 212 through 221 Processing helix chain '4E' and resid 224 through 229 Processing helix chain '4E' and resid 247 through 251 removed outlier: 3.761A pdb=" N ILE4E 251 " --> pdb=" O ALA4E 248 " (cutoff:3.500A) Processing helix chain '4E' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN4E 269 " --> pdb=" O THR4E 265 " (cutoff:3.500A) Processing helix chain '4E' and resid 279 through 287 removed outlier: 3.737A pdb=" N LEU4E 283 " --> pdb=" O ILE4E 279 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP4E 285 " --> pdb=" O ALA4E 281 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU4E 286 " --> pdb=" O ILE4E 282 " (cutoff:3.500A) Processing helix chain '4E' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER4E 330 " --> pdb=" O ALA4E 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU4E 331 " --> pdb=" O ASN4E 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU4E 341 " --> pdb=" O SER4E 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU4E 348 " --> pdb=" O ASP4E 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN4E 350 " --> pdb=" O LYS4E 346 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS4E 351 " --> pdb=" O GLU4E 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP4E 352 " --> pdb=" O GLU4E 348 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER4E 355 " --> pdb=" O LYS4E 351 " (cutoff:3.500A) Processing helix chain '4E' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS4E 367 " --> pdb=" O ASP4E 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL4E 376 " --> pdb=" O ASP4E 372 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE4E 377 " --> pdb=" O ALA4E 373 " (cutoff:3.500A) Processing helix chain '4E' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA4E 391 " --> pdb=" O ILE4E 387 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS4E 392 " --> pdb=" O GLU4E 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER4E 395 " --> pdb=" O ALA4E 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS4E 402 " --> pdb=" O LEU4E 398 " (cutoff:3.500A) Processing helix chain '4E' and resid 405 through 407 No H-bonds generated for 'chain '4E' and resid 405 through 407' Processing helix chain '4E' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER4E 415 " --> pdb=" O GLU4E 411 " (cutoff:3.500A) Processing helix chain '4E' and resid 419 through 425 removed outlier: 4.180A pdb=" N ALA4E 423 " --> pdb=" O LEU4E 419 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N PHE4E 425 " --> pdb=" O PHE4E 421 " (cutoff:3.500A) Processing helix chain '4E' and resid 426 through 428 No H-bonds generated for 'chain '4E' and resid 426 through 428' Processing helix chain '4E' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN4E 434 " --> pdb=" O TYR4E 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR4E 435 " --> pdb=" O ASP4E 432 " (cutoff:3.500A) No H-bonds generated for 'chain '4E' and resid 431 through 435' Processing helix chain '4E' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP4E 455 " --> pdb=" O THR4E 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE4E 456 " --> pdb=" O ARG4E 452 " (cutoff:3.500A) Processing helix chain '4E' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU4E 482 " --> pdb=" O SER4E 479 " (cutoff:3.500A) Processing helix chain '4E' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU4E 494 " --> pdb=" O ASN4E 490 " (cutoff:3.500A) Processing helix chain '4E' and resid 505 through 520 Processing helix chain '4E' and resid 546 through 551 Processing helix chain '4E' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU4E 598 " --> pdb=" O ASN4E 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU4E 605 " --> pdb=" O LYS4E 601 " (cutoff:3.500A) Processing helix chain '4E' and resid 606 through 608 No H-bonds generated for 'chain '4E' and resid 606 through 608' Processing helix chain '4E' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG4E 619 " --> pdb=" O ASN4E 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU4E 630 " --> pdb=" O ASN4E 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN4E 631 " --> pdb=" O PHE4E 627 " (cutoff:3.500A) Processing helix chain '4E' and resid 641 through 645 removed outlier: 3.766A pdb=" N ALA4E 645 " --> pdb=" O LYS4E 641 " (cutoff:3.500A) No H-bonds generated for 'chain '4E' and resid 641 through 645' Processing helix chain '4E' and resid 657 through 664 Processing helix chain '4F' and resid 58 through 66 removed outlier: 3.633A pdb=" N TYR4F 65 " --> pdb=" O ASP4F 61 " (cutoff:3.500A) Processing helix chain '4F' and resid 104 through 115 Processing helix chain '4F' and resid 141 through 153 removed outlier: 3.831A pdb=" N LEU4F 145 " --> pdb=" O ASN4F 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL4F 151 " --> pdb=" O SER4F 147 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE4F 152 " --> pdb=" O GLY4F 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG4F 153 " --> pdb=" O LEU4F 149 " (cutoff:3.500A) Processing helix chain '4F' and resid 165 through 169 Processing helix chain '4F' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE4F 175 " --> pdb=" O THR4F 171 " (cutoff:3.500A) Processing helix chain '4F' and resid 212 through 221 Processing helix chain '4F' and resid 224 through 229 Processing helix chain '4F' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE4F 251 " --> pdb=" O ALA4F 248 " (cutoff:3.500A) Processing helix chain '4F' and resid 261 through 274 removed outlier: 3.502A pdb=" N ASN4F 269 " --> pdb=" O THR4F 265 " (cutoff:3.500A) Processing helix chain '4F' and resid 279 through 287 removed outlier: 3.737A pdb=" N LEU4F 283 " --> pdb=" O ILE4F 279 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP4F 285 " --> pdb=" O ALA4F 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU4F 286 " --> pdb=" O ILE4F 282 " (cutoff:3.500A) Processing helix chain '4F' and resid 322 through 358 removed outlier: 3.697A pdb=" N SER4F 330 " --> pdb=" O ALA4F 326 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU4F 331 " --> pdb=" O ASN4F 327 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU4F 341 " --> pdb=" O SER4F 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU4F 348 " --> pdb=" O ASP4F 344 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASN4F 350 " --> pdb=" O LYS4F 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS4F 351 " --> pdb=" O GLU4F 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP4F 352 " --> pdb=" O GLU4F 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER4F 355 " --> pdb=" O LYS4F 351 " (cutoff:3.500A) Processing helix chain '4F' and resid 363 through 378 removed outlier: 3.571A pdb=" N LYS4F 367 " --> pdb=" O ASP4F 363 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL4F 376 " --> pdb=" O ASP4F 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE4F 377 " --> pdb=" O ALA4F 373 " (cutoff:3.500A) Processing helix chain '4F' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA4F 391 " --> pdb=" O ILE4F 387 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LYS4F 392 " --> pdb=" O GLU4F 388 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N SER4F 395 " --> pdb=" O ALA4F 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS4F 402 " --> pdb=" O LEU4F 398 " (cutoff:3.500A) Processing helix chain '4F' and resid 405 through 407 No H-bonds generated for 'chain '4F' and resid 405 through 407' Processing helix chain '4F' and resid 410 through 415 removed outlier: 3.572A pdb=" N SER4F 415 " --> pdb=" O GLU4F 411 " (cutoff:3.500A) Processing helix chain '4F' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA4F 423 " --> pdb=" O LEU4F 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE4F 425 " --> pdb=" O PHE4F 421 " (cutoff:3.500A) Processing helix chain '4F' and resid 426 through 428 No H-bonds generated for 'chain '4F' and resid 426 through 428' Processing helix chain '4F' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN4F 434 " --> pdb=" O TYR4F 431 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR4F 435 " --> pdb=" O ASP4F 432 " (cutoff:3.500A) No H-bonds generated for 'chain '4F' and resid 431 through 435' Processing helix chain '4F' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP4F 455 " --> pdb=" O THR4F 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE4F 456 " --> pdb=" O ARG4F 452 " (cutoff:3.500A) Processing helix chain '4F' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU4F 482 " --> pdb=" O SER4F 479 " (cutoff:3.500A) Processing helix chain '4F' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU4F 494 " --> pdb=" O ASN4F 490 " (cutoff:3.500A) Processing helix chain '4F' and resid 505 through 520 Processing helix chain '4F' and resid 546 through 551 Processing helix chain '4F' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU4F 598 " --> pdb=" O ASN4F 594 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLU4F 605 " --> pdb=" O LYS4F 601 " (cutoff:3.500A) Processing helix chain '4F' and resid 606 through 608 No H-bonds generated for 'chain '4F' and resid 606 through 608' Processing helix chain '4F' and resid 613 through 634 removed outlier: 3.736A pdb=" N ARG4F 619 " --> pdb=" O ASN4F 615 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU4F 630 " --> pdb=" O ASN4F 626 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN4F 631 " --> pdb=" O PHE4F 627 " (cutoff:3.500A) Processing helix chain '4F' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA4F 645 " --> pdb=" O LYS4F 641 " (cutoff:3.500A) No H-bonds generated for 'chain '4F' and resid 641 through 645' Processing helix chain '4F' and resid 657 through 664 Processing helix chain '5A' and resid 58 through 66 removed outlier: 3.633A pdb=" N TYR5A 65 " --> pdb=" O ASP5A 61 " (cutoff:3.500A) Processing helix chain '5A' and resid 104 through 115 Processing helix chain '5A' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU5A 145 " --> pdb=" O ASN5A 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL5A 151 " --> pdb=" O SER5A 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE5A 152 " --> pdb=" O GLY5A 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG5A 153 " --> pdb=" O LEU5A 149 " (cutoff:3.500A) Processing helix chain '5A' and resid 165 through 169 Processing helix chain '5A' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE5A 175 " --> pdb=" O THR5A 171 " (cutoff:3.500A) Processing helix chain '5A' and resid 212 through 221 Processing helix chain '5A' and resid 224 through 229 Processing helix chain '5A' and resid 247 through 251 removed outlier: 3.761A pdb=" N ILE5A 251 " --> pdb=" O ALA5A 248 " (cutoff:3.500A) Processing helix chain '5A' and resid 261 through 274 removed outlier: 3.502A pdb=" N ASN5A 269 " --> pdb=" O THR5A 265 " (cutoff:3.500A) Processing helix chain '5A' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU5A 283 " --> pdb=" O ILE5A 279 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP5A 285 " --> pdb=" O ALA5A 281 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU5A 286 " --> pdb=" O ILE5A 282 " (cutoff:3.500A) Processing helix chain '5A' and resid 322 through 358 removed outlier: 3.695A pdb=" N SER5A 330 " --> pdb=" O ALA5A 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU5A 331 " --> pdb=" O ASN5A 327 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU5A 341 " --> pdb=" O SER5A 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU5A 348 " --> pdb=" O ASP5A 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN5A 350 " --> pdb=" O LYS5A 346 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS5A 351 " --> pdb=" O GLU5A 347 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP5A 352 " --> pdb=" O GLU5A 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER5A 355 " --> pdb=" O LYS5A 351 " (cutoff:3.500A) Processing helix chain '5A' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS5A 367 " --> pdb=" O ASP5A 363 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL5A 376 " --> pdb=" O ASP5A 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE5A 377 " --> pdb=" O ALA5A 373 " (cutoff:3.500A) Processing helix chain '5A' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA5A 391 " --> pdb=" O ILE5A 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS5A 392 " --> pdb=" O GLU5A 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER5A 395 " --> pdb=" O ALA5A 391 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS5A 402 " --> pdb=" O LEU5A 398 " (cutoff:3.500A) Processing helix chain '5A' and resid 405 through 407 No H-bonds generated for 'chain '5A' and resid 405 through 407' Processing helix chain '5A' and resid 410 through 415 removed outlier: 3.572A pdb=" N SER5A 415 " --> pdb=" O GLU5A 411 " (cutoff:3.500A) Processing helix chain '5A' and resid 419 through 425 removed outlier: 4.180A pdb=" N ALA5A 423 " --> pdb=" O LEU5A 419 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N PHE5A 425 " --> pdb=" O PHE5A 421 " (cutoff:3.500A) Processing helix chain '5A' and resid 426 through 428 No H-bonds generated for 'chain '5A' and resid 426 through 428' Processing helix chain '5A' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN5A 434 " --> pdb=" O TYR5A 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR5A 435 " --> pdb=" O ASP5A 432 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 431 through 435' Processing helix chain '5A' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP5A 455 " --> pdb=" O THR5A 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE5A 456 " --> pdb=" O ARG5A 452 " (cutoff:3.500A) Processing helix chain '5A' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU5A 482 " --> pdb=" O SER5A 479 " (cutoff:3.500A) Processing helix chain '5A' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU5A 494 " --> pdb=" O ASN5A 490 " (cutoff:3.500A) Processing helix chain '5A' and resid 505 through 520 Processing helix chain '5A' and resid 546 through 551 Processing helix chain '5A' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU5A 598 " --> pdb=" O ASN5A 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU5A 605 " --> pdb=" O LYS5A 601 " (cutoff:3.500A) Processing helix chain '5A' and resid 606 through 608 No H-bonds generated for 'chain '5A' and resid 606 through 608' Processing helix chain '5A' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG5A 619 " --> pdb=" O ASN5A 615 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU5A 630 " --> pdb=" O ASN5A 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN5A 631 " --> pdb=" O PHE5A 627 " (cutoff:3.500A) Processing helix chain '5A' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA5A 645 " --> pdb=" O LYS5A 641 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 641 through 645' Processing helix chain '5A' and resid 657 through 664 Processing helix chain '5B' and resid 58 through 66 removed outlier: 3.631A pdb=" N TYR5B 65 " --> pdb=" O ASP5B 61 " (cutoff:3.500A) Processing helix chain '5B' and resid 104 through 115 Processing helix chain '5B' and resid 141 through 153 removed outlier: 3.831A pdb=" N LEU5B 145 " --> pdb=" O ASN5B 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL5B 151 " --> pdb=" O SER5B 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE5B 152 " --> pdb=" O GLY5B 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG5B 153 " --> pdb=" O LEU5B 149 " (cutoff:3.500A) Processing helix chain '5B' and resid 165 through 169 Processing helix chain '5B' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE5B 175 " --> pdb=" O THR5B 171 " (cutoff:3.500A) Processing helix chain '5B' and resid 212 through 221 Processing helix chain '5B' and resid 224 through 229 Processing helix chain '5B' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE5B 251 " --> pdb=" O ALA5B 248 " (cutoff:3.500A) Processing helix chain '5B' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN5B 269 " --> pdb=" O THR5B 265 " (cutoff:3.500A) Processing helix chain '5B' and resid 279 through 287 removed outlier: 3.739A pdb=" N LEU5B 283 " --> pdb=" O ILE5B 279 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP5B 285 " --> pdb=" O ALA5B 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU5B 286 " --> pdb=" O ILE5B 282 " (cutoff:3.500A) Processing helix chain '5B' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER5B 330 " --> pdb=" O ALA5B 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU5B 331 " --> pdb=" O ASN5B 327 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU5B 341 " --> pdb=" O SER5B 337 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU5B 348 " --> pdb=" O ASP5B 344 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASN5B 350 " --> pdb=" O LYS5B 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS5B 351 " --> pdb=" O GLU5B 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP5B 352 " --> pdb=" O GLU5B 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER5B 355 " --> pdb=" O LYS5B 351 " (cutoff:3.500A) Processing helix chain '5B' and resid 363 through 378 removed outlier: 3.571A pdb=" N LYS5B 367 " --> pdb=" O ASP5B 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL5B 376 " --> pdb=" O ASP5B 372 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N PHE5B 377 " --> pdb=" O ALA5B 373 " (cutoff:3.500A) Processing helix chain '5B' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA5B 391 " --> pdb=" O ILE5B 387 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS5B 392 " --> pdb=" O GLU5B 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER5B 395 " --> pdb=" O ALA5B 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS5B 402 " --> pdb=" O LEU5B 398 " (cutoff:3.500A) Processing helix chain '5B' and resid 405 through 407 No H-bonds generated for 'chain '5B' and resid 405 through 407' Processing helix chain '5B' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER5B 415 " --> pdb=" O GLU5B 411 " (cutoff:3.500A) Processing helix chain '5B' and resid 419 through 425 removed outlier: 4.182A pdb=" N ALA5B 423 " --> pdb=" O LEU5B 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE5B 425 " --> pdb=" O PHE5B 421 " (cutoff:3.500A) Processing helix chain '5B' and resid 426 through 428 No H-bonds generated for 'chain '5B' and resid 426 through 428' Processing helix chain '5B' and resid 431 through 435 removed outlier: 3.752A pdb=" N ASN5B 434 " --> pdb=" O TYR5B 431 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR5B 435 " --> pdb=" O ASP5B 432 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 431 through 435' Processing helix chain '5B' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP5B 455 " --> pdb=" O THR5B 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE5B 456 " --> pdb=" O ARG5B 452 " (cutoff:3.500A) Processing helix chain '5B' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU5B 482 " --> pdb=" O SER5B 479 " (cutoff:3.500A) Processing helix chain '5B' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU5B 494 " --> pdb=" O ASN5B 490 " (cutoff:3.500A) Processing helix chain '5B' and resid 505 through 520 Processing helix chain '5B' and resid 546 through 551 Processing helix chain '5B' and resid 586 through 605 removed outlier: 3.627A pdb=" N GLU5B 598 " --> pdb=" O ASN5B 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU5B 605 " --> pdb=" O LYS5B 601 " (cutoff:3.500A) Processing helix chain '5B' and resid 606 through 608 No H-bonds generated for 'chain '5B' and resid 606 through 608' Processing helix chain '5B' and resid 613 through 634 removed outlier: 3.736A pdb=" N ARG5B 619 " --> pdb=" O ASN5B 615 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU5B 630 " --> pdb=" O ASN5B 626 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN5B 631 " --> pdb=" O PHE5B 627 " (cutoff:3.500A) Processing helix chain '5B' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA5B 645 " --> pdb=" O LYS5B 641 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 641 through 645' Processing helix chain '5B' and resid 657 through 664 Processing helix chain '5C' and resid 58 through 66 removed outlier: 3.631A pdb=" N TYR5C 65 " --> pdb=" O ASP5C 61 " (cutoff:3.500A) Processing helix chain '5C' and resid 104 through 115 Processing helix chain '5C' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU5C 145 " --> pdb=" O ASN5C 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL5C 151 " --> pdb=" O SER5C 147 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE5C 152 " --> pdb=" O GLY5C 148 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG5C 153 " --> pdb=" O LEU5C 149 " (cutoff:3.500A) Processing helix chain '5C' and resid 165 through 169 Processing helix chain '5C' and resid 171 through 190 removed outlier: 3.564A pdb=" N PHE5C 175 " --> pdb=" O THR5C 171 " (cutoff:3.500A) Processing helix chain '5C' and resid 212 through 221 Processing helix chain '5C' and resid 224 through 229 Processing helix chain '5C' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE5C 251 " --> pdb=" O ALA5C 248 " (cutoff:3.500A) Processing helix chain '5C' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN5C 269 " --> pdb=" O THR5C 265 " (cutoff:3.500A) Processing helix chain '5C' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU5C 283 " --> pdb=" O ILE5C 279 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP5C 285 " --> pdb=" O ALA5C 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU5C 286 " --> pdb=" O ILE5C 282 " (cutoff:3.500A) Processing helix chain '5C' and resid 322 through 358 removed outlier: 3.695A pdb=" N SER5C 330 " --> pdb=" O ALA5C 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU5C 331 " --> pdb=" O ASN5C 327 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU5C 341 " --> pdb=" O SER5C 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU5C 348 " --> pdb=" O ASP5C 344 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN5C 350 " --> pdb=" O LYS5C 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS5C 351 " --> pdb=" O GLU5C 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP5C 352 " --> pdb=" O GLU5C 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER5C 355 " --> pdb=" O LYS5C 351 " (cutoff:3.500A) Processing helix chain '5C' and resid 363 through 378 removed outlier: 3.572A pdb=" N LYS5C 367 " --> pdb=" O ASP5C 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL5C 376 " --> pdb=" O ASP5C 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE5C 377 " --> pdb=" O ALA5C 373 " (cutoff:3.500A) Processing helix chain '5C' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA5C 391 " --> pdb=" O ILE5C 387 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS5C 392 " --> pdb=" O GLU5C 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER5C 395 " --> pdb=" O ALA5C 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS5C 402 " --> pdb=" O LEU5C 398 " (cutoff:3.500A) Processing helix chain '5C' and resid 405 through 407 No H-bonds generated for 'chain '5C' and resid 405 through 407' Processing helix chain '5C' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER5C 415 " --> pdb=" O GLU5C 411 " (cutoff:3.500A) Processing helix chain '5C' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA5C 423 " --> pdb=" O LEU5C 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE5C 425 " --> pdb=" O PHE5C 421 " (cutoff:3.500A) Processing helix chain '5C' and resid 426 through 428 No H-bonds generated for 'chain '5C' and resid 426 through 428' Processing helix chain '5C' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN5C 434 " --> pdb=" O TYR5C 431 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N THR5C 435 " --> pdb=" O ASP5C 432 " (cutoff:3.500A) No H-bonds generated for 'chain '5C' and resid 431 through 435' Processing helix chain '5C' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP5C 455 " --> pdb=" O THR5C 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE5C 456 " --> pdb=" O ARG5C 452 " (cutoff:3.500A) Processing helix chain '5C' and resid 478 through 482 removed outlier: 3.745A pdb=" N GLU5C 482 " --> pdb=" O SER5C 479 " (cutoff:3.500A) Processing helix chain '5C' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU5C 494 " --> pdb=" O ASN5C 490 " (cutoff:3.500A) Processing helix chain '5C' and resid 505 through 520 Processing helix chain '5C' and resid 546 through 551 Processing helix chain '5C' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU5C 598 " --> pdb=" O ASN5C 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU5C 605 " --> pdb=" O LYS5C 601 " (cutoff:3.500A) Processing helix chain '5C' and resid 606 through 608 No H-bonds generated for 'chain '5C' and resid 606 through 608' Processing helix chain '5C' and resid 613 through 634 removed outlier: 3.734A pdb=" N ARG5C 619 " --> pdb=" O ASN5C 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU5C 630 " --> pdb=" O ASN5C 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN5C 631 " --> pdb=" O PHE5C 627 " (cutoff:3.500A) Processing helix chain '5C' and resid 641 through 645 removed outlier: 3.766A pdb=" N ALA5C 645 " --> pdb=" O LYS5C 641 " (cutoff:3.500A) No H-bonds generated for 'chain '5C' and resid 641 through 645' Processing helix chain '5C' and resid 657 through 664 Processing helix chain '5D' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR5D 65 " --> pdb=" O ASP5D 61 " (cutoff:3.500A) Processing helix chain '5D' and resid 104 through 115 Processing helix chain '5D' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU5D 145 " --> pdb=" O ASN5D 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL5D 151 " --> pdb=" O SER5D 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE5D 152 " --> pdb=" O GLY5D 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG5D 153 " --> pdb=" O LEU5D 149 " (cutoff:3.500A) Processing helix chain '5D' and resid 165 through 169 Processing helix chain '5D' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE5D 175 " --> pdb=" O THR5D 171 " (cutoff:3.500A) Processing helix chain '5D' and resid 212 through 221 Processing helix chain '5D' and resid 224 through 229 Processing helix chain '5D' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE5D 251 " --> pdb=" O ALA5D 248 " (cutoff:3.500A) Processing helix chain '5D' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN5D 269 " --> pdb=" O THR5D 265 " (cutoff:3.500A) Processing helix chain '5D' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU5D 283 " --> pdb=" O ILE5D 279 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP5D 285 " --> pdb=" O ALA5D 281 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU5D 286 " --> pdb=" O ILE5D 282 " (cutoff:3.500A) Processing helix chain '5D' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER5D 330 " --> pdb=" O ALA5D 326 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU5D 331 " --> pdb=" O ASN5D 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU5D 341 " --> pdb=" O SER5D 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU5D 348 " --> pdb=" O ASP5D 344 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN5D 350 " --> pdb=" O LYS5D 346 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS5D 351 " --> pdb=" O GLU5D 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP5D 352 " --> pdb=" O GLU5D 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER5D 355 " --> pdb=" O LYS5D 351 " (cutoff:3.500A) Processing helix chain '5D' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS5D 367 " --> pdb=" O ASP5D 363 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL5D 376 " --> pdb=" O ASP5D 372 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE5D 377 " --> pdb=" O ALA5D 373 " (cutoff:3.500A) Processing helix chain '5D' and resid 386 through 404 removed outlier: 3.677A pdb=" N ALA5D 391 " --> pdb=" O ILE5D 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS5D 392 " --> pdb=" O GLU5D 388 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N SER5D 395 " --> pdb=" O ALA5D 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS5D 402 " --> pdb=" O LEU5D 398 " (cutoff:3.500A) Processing helix chain '5D' and resid 405 through 407 No H-bonds generated for 'chain '5D' and resid 405 through 407' Processing helix chain '5D' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER5D 415 " --> pdb=" O GLU5D 411 " (cutoff:3.500A) Processing helix chain '5D' and resid 419 through 425 removed outlier: 4.180A pdb=" N ALA5D 423 " --> pdb=" O LEU5D 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE5D 425 " --> pdb=" O PHE5D 421 " (cutoff:3.500A) Processing helix chain '5D' and resid 426 through 428 No H-bonds generated for 'chain '5D' and resid 426 through 428' Processing helix chain '5D' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN5D 434 " --> pdb=" O TYR5D 431 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR5D 435 " --> pdb=" O ASP5D 432 " (cutoff:3.500A) No H-bonds generated for 'chain '5D' and resid 431 through 435' Processing helix chain '5D' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP5D 455 " --> pdb=" O THR5D 451 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE5D 456 " --> pdb=" O ARG5D 452 " (cutoff:3.500A) Processing helix chain '5D' and resid 478 through 482 removed outlier: 3.745A pdb=" N GLU5D 482 " --> pdb=" O SER5D 479 " (cutoff:3.500A) Processing helix chain '5D' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU5D 494 " --> pdb=" O ASN5D 490 " (cutoff:3.500A) Processing helix chain '5D' and resid 505 through 520 Processing helix chain '5D' and resid 546 through 551 Processing helix chain '5D' and resid 586 through 605 removed outlier: 3.627A pdb=" N GLU5D 598 " --> pdb=" O ASN5D 594 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLU5D 605 " --> pdb=" O LYS5D 601 " (cutoff:3.500A) Processing helix chain '5D' and resid 606 through 608 No H-bonds generated for 'chain '5D' and resid 606 through 608' Processing helix chain '5D' and resid 613 through 634 removed outlier: 3.736A pdb=" N ARG5D 619 " --> pdb=" O ASN5D 615 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU5D 630 " --> pdb=" O ASN5D 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN5D 631 " --> pdb=" O PHE5D 627 " (cutoff:3.500A) Processing helix chain '5D' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA5D 645 " --> pdb=" O LYS5D 641 " (cutoff:3.500A) No H-bonds generated for 'chain '5D' and resid 641 through 645' Processing helix chain '5D' and resid 657 through 664 Processing helix chain '5E' and resid 58 through 66 removed outlier: 3.631A pdb=" N TYR5E 65 " --> pdb=" O ASP5E 61 " (cutoff:3.500A) Processing helix chain '5E' and resid 104 through 115 Processing helix chain '5E' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU5E 145 " --> pdb=" O ASN5E 141 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N VAL5E 151 " --> pdb=" O SER5E 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE5E 152 " --> pdb=" O GLY5E 148 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG5E 153 " --> pdb=" O LEU5E 149 " (cutoff:3.500A) Processing helix chain '5E' and resid 165 through 169 Processing helix chain '5E' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE5E 175 " --> pdb=" O THR5E 171 " (cutoff:3.500A) Processing helix chain '5E' and resid 212 through 221 Processing helix chain '5E' and resid 224 through 229 Processing helix chain '5E' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE5E 251 " --> pdb=" O ALA5E 248 " (cutoff:3.500A) Processing helix chain '5E' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN5E 269 " --> pdb=" O THR5E 265 " (cutoff:3.500A) Processing helix chain '5E' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU5E 283 " --> pdb=" O ILE5E 279 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP5E 285 " --> pdb=" O ALA5E 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU5E 286 " --> pdb=" O ILE5E 282 " (cutoff:3.500A) Processing helix chain '5E' and resid 322 through 358 removed outlier: 3.696A pdb=" N SER5E 330 " --> pdb=" O ALA5E 326 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU5E 331 " --> pdb=" O ASN5E 327 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU5E 341 " --> pdb=" O SER5E 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU5E 348 " --> pdb=" O ASP5E 344 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN5E 350 " --> pdb=" O LYS5E 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS5E 351 " --> pdb=" O GLU5E 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP5E 352 " --> pdb=" O GLU5E 348 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER5E 355 " --> pdb=" O LYS5E 351 " (cutoff:3.500A) Processing helix chain '5E' and resid 363 through 378 removed outlier: 3.570A pdb=" N LYS5E 367 " --> pdb=" O ASP5E 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL5E 376 " --> pdb=" O ASP5E 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE5E 377 " --> pdb=" O ALA5E 373 " (cutoff:3.500A) Processing helix chain '5E' and resid 386 through 404 removed outlier: 3.678A pdb=" N ALA5E 391 " --> pdb=" O ILE5E 387 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS5E 392 " --> pdb=" O GLU5E 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER5E 395 " --> pdb=" O ALA5E 391 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS5E 402 " --> pdb=" O LEU5E 398 " (cutoff:3.500A) Processing helix chain '5E' and resid 405 through 407 No H-bonds generated for 'chain '5E' and resid 405 through 407' Processing helix chain '5E' and resid 410 through 415 removed outlier: 3.573A pdb=" N SER5E 415 " --> pdb=" O GLU5E 411 " (cutoff:3.500A) Processing helix chain '5E' and resid 419 through 425 removed outlier: 4.182A pdb=" N ALA5E 423 " --> pdb=" O LEU5E 419 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE5E 425 " --> pdb=" O PHE5E 421 " (cutoff:3.500A) Processing helix chain '5E' and resid 426 through 428 No H-bonds generated for 'chain '5E' and resid 426 through 428' Processing helix chain '5E' and resid 431 through 435 removed outlier: 3.751A pdb=" N ASN5E 434 " --> pdb=" O TYR5E 431 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR5E 435 " --> pdb=" O ASP5E 432 " (cutoff:3.500A) No H-bonds generated for 'chain '5E' and resid 431 through 435' Processing helix chain '5E' and resid 448 through 460 removed outlier: 3.714A pdb=" N ASP5E 455 " --> pdb=" O THR5E 451 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE5E 456 " --> pdb=" O ARG5E 452 " (cutoff:3.500A) Processing helix chain '5E' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU5E 482 " --> pdb=" O SER5E 479 " (cutoff:3.500A) Processing helix chain '5E' and resid 485 through 497 removed outlier: 3.517A pdb=" N LEU5E 494 " --> pdb=" O ASN5E 490 " (cutoff:3.500A) Processing helix chain '5E' and resid 505 through 520 Processing helix chain '5E' and resid 546 through 551 Processing helix chain '5E' and resid 586 through 605 removed outlier: 3.627A pdb=" N GLU5E 598 " --> pdb=" O ASN5E 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU5E 605 " --> pdb=" O LYS5E 601 " (cutoff:3.500A) Processing helix chain '5E' and resid 606 through 608 No H-bonds generated for 'chain '5E' and resid 606 through 608' Processing helix chain '5E' and resid 613 through 634 removed outlier: 3.735A pdb=" N ARG5E 619 " --> pdb=" O ASN5E 615 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU5E 630 " --> pdb=" O ASN5E 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN5E 631 " --> pdb=" O PHE5E 627 " (cutoff:3.500A) Processing helix chain '5E' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA5E 645 " --> pdb=" O LYS5E 641 " (cutoff:3.500A) No H-bonds generated for 'chain '5E' and resid 641 through 645' Processing helix chain '5E' and resid 657 through 664 Processing helix chain '5F' and resid 58 through 66 removed outlier: 3.632A pdb=" N TYR5F 65 " --> pdb=" O ASP5F 61 " (cutoff:3.500A) Processing helix chain '5F' and resid 104 through 115 Processing helix chain '5F' and resid 141 through 153 removed outlier: 3.832A pdb=" N LEU5F 145 " --> pdb=" O ASN5F 141 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL5F 151 " --> pdb=" O SER5F 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE5F 152 " --> pdb=" O GLY5F 148 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG5F 153 " --> pdb=" O LEU5F 149 " (cutoff:3.500A) Processing helix chain '5F' and resid 165 through 169 Processing helix chain '5F' and resid 171 through 190 removed outlier: 3.565A pdb=" N PHE5F 175 " --> pdb=" O THR5F 171 " (cutoff:3.500A) Processing helix chain '5F' and resid 212 through 221 Processing helix chain '5F' and resid 224 through 229 Processing helix chain '5F' and resid 247 through 251 removed outlier: 3.762A pdb=" N ILE5F 251 " --> pdb=" O ALA5F 248 " (cutoff:3.500A) Processing helix chain '5F' and resid 261 through 274 removed outlier: 3.501A pdb=" N ASN5F 269 " --> pdb=" O THR5F 265 " (cutoff:3.500A) Processing helix chain '5F' and resid 279 through 287 removed outlier: 3.738A pdb=" N LEU5F 283 " --> pdb=" O ILE5F 279 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP5F 285 " --> pdb=" O ALA5F 281 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU5F 286 " --> pdb=" O ILE5F 282 " (cutoff:3.500A) Processing helix chain '5F' and resid 322 through 358 removed outlier: 3.697A pdb=" N SER5F 330 " --> pdb=" O ALA5F 326 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU5F 331 " --> pdb=" O ASN5F 327 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU5F 341 " --> pdb=" O SER5F 337 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU5F 348 " --> pdb=" O ASP5F 344 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN5F 350 " --> pdb=" O LYS5F 346 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS5F 351 " --> pdb=" O GLU5F 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP5F 352 " --> pdb=" O GLU5F 348 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER5F 355 " --> pdb=" O LYS5F 351 " (cutoff:3.500A) Processing helix chain '5F' and resid 363 through 378 removed outlier: 3.572A pdb=" N LYS5F 367 " --> pdb=" O ASP5F 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL5F 376 " --> pdb=" O ASP5F 372 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE5F 377 " --> pdb=" O ALA5F 373 " (cutoff:3.500A) Processing helix chain '5F' and resid 386 through 404 removed outlier: 3.677A pdb=" N ALA5F 391 " --> pdb=" O ILE5F 387 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS5F 392 " --> pdb=" O GLU5F 388 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER5F 395 " --> pdb=" O ALA5F 391 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS5F 402 " --> pdb=" O LEU5F 398 " (cutoff:3.500A) Processing helix chain '5F' and resid 405 through 407 No H-bonds generated for 'chain '5F' and resid 405 through 407' Processing helix chain '5F' and resid 410 through 415 removed outlier: 3.572A pdb=" N SER5F 415 " --> pdb=" O GLU5F 411 " (cutoff:3.500A) Processing helix chain '5F' and resid 419 through 425 removed outlier: 4.181A pdb=" N ALA5F 423 " --> pdb=" O LEU5F 419 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N PHE5F 425 " --> pdb=" O PHE5F 421 " (cutoff:3.500A) Processing helix chain '5F' and resid 426 through 428 No H-bonds generated for 'chain '5F' and resid 426 through 428' Processing helix chain '5F' and resid 431 through 435 removed outlier: 3.752A pdb=" N ASN5F 434 " --> pdb=" O TYR5F 431 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR5F 435 " --> pdb=" O ASP5F 432 " (cutoff:3.500A) No H-bonds generated for 'chain '5F' and resid 431 through 435' Processing helix chain '5F' and resid 448 through 460 removed outlier: 3.713A pdb=" N ASP5F 455 " --> pdb=" O THR5F 451 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE5F 456 " --> pdb=" O ARG5F 452 " (cutoff:3.500A) Processing helix chain '5F' and resid 478 through 482 removed outlier: 3.744A pdb=" N GLU5F 482 " --> pdb=" O SER5F 479 " (cutoff:3.500A) Processing helix chain '5F' and resid 485 through 497 removed outlier: 3.518A pdb=" N LEU5F 494 " --> pdb=" O ASN5F 490 " (cutoff:3.500A) Processing helix chain '5F' and resid 505 through 520 Processing helix chain '5F' and resid 546 through 551 Processing helix chain '5F' and resid 586 through 605 removed outlier: 3.625A pdb=" N GLU5F 598 " --> pdb=" O ASN5F 594 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU5F 605 " --> pdb=" O LYS5F 601 " (cutoff:3.500A) Processing helix chain '5F' and resid 606 through 608 No H-bonds generated for 'chain '5F' and resid 606 through 608' Processing helix chain '5F' and resid 613 through 634 removed outlier: 3.736A pdb=" N ARG5F 619 " --> pdb=" O ASN5F 615 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU5F 630 " --> pdb=" O ASN5F 626 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN5F 631 " --> pdb=" O PHE5F 627 " (cutoff:3.500A) Processing helix chain '5F' and resid 641 through 645 removed outlier: 3.765A pdb=" N ALA5F 645 " --> pdb=" O LYS5F 641 " (cutoff:3.500A) No H-bonds generated for 'chain '5F' and resid 641 through 645' Processing helix chain '5F' and resid 657 through 664 Processing sheet with id=AA1, first strand: chain '3A' and resid 8 through 13 Processing sheet with id=AA2, first strand: chain '3A' and resid 54 through 56 removed outlier: 7.870A pdb=" N VAL3A 123 " --> pdb=" O PRO3A 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE3A 31 " --> pdb=" O VAL3A 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR3A 125 " --> pdb=" O PHE3A 31 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLY3A 33 " --> pdb=" O THR3A 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL3A 127 " --> pdb=" O GLY3A 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR3A 35 " --> pdb=" O VAL3A 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA3A 30 " --> pdb=" O LEU3A 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE3A 195 " --> pdb=" O LEU3A 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN3A 559 " --> pdb=" O GLY3A 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA3A 233 " --> pdb=" O ASN3A 559 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N ILE3A 561 " --> pdb=" O ALA3A 233 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N TYR3A 235 " --> pdb=" O ILE3A 561 " (cutoff:3.500A) removed outlier: 9.269A pdb=" N SER3A 563 " --> pdb=" O TYR3A 235 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA3A 560 " --> pdb=" O TRP3A 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE3A 529 " --> pdb=" O VAL3A 571 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '3A' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL3A 77 " --> pdb=" O GLN3A 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU3A 256 " --> pdb=" O VAL3A 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU3A 79 " --> pdb=" O LEU3A 256 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '3A' and resid 204 through 205 Processing sheet with id=AA5, first strand: chain '3A' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN3A 239 " --> pdb=" O SER3A 535 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '3A' and resid 646 through 649 removed outlier: 6.632A pdb=" N ILE4A 681 " --> pdb=" O TYR4B 10 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU4B 12 " --> pdb=" O ILE4A 681 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LEU4A 683 " --> pdb=" O GLU4B 12 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '3A' and resid 680 through 685 removed outlier: 6.633A pdb=" N ILE3A 681 " --> pdb=" O TYR3B 10 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU3B 12 " --> pdb=" O ILE3A 681 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LEU3A 683 " --> pdb=" O GLU3B 12 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain '3B' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL3B 123 " --> pdb=" O PRO3B 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE3B 31 " --> pdb=" O VAL3B 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR3B 125 " --> pdb=" O PHE3B 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY3B 33 " --> pdb=" O THR3B 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL3B 127 " --> pdb=" O GLY3B 33 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N THR3B 35 " --> pdb=" O VAL3B 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA3B 30 " --> pdb=" O LEU3B 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE3B 195 " --> pdb=" O LEU3B 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN3B 559 " --> pdb=" O GLY3B 231 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA3B 233 " --> pdb=" O ASN3B 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE3B 561 " --> pdb=" O ALA3B 233 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N TYR3B 235 " --> pdb=" O ILE3B 561 " (cutoff:3.500A) removed outlier: 9.269A pdb=" N SER3B 563 " --> pdb=" O TYR3B 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA3B 560 " --> pdb=" O TRP3B 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE3B 529 " --> pdb=" O VAL3B 571 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '3B' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL3B 77 " --> pdb=" O GLN3B 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU3B 256 " --> pdb=" O VAL3B 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU3B 79 " --> pdb=" O LEU3B 256 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '3B' and resid 204 through 205 Processing sheet with id=AB2, first strand: chain '3B' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN3B 239 " --> pdb=" O SER3B 535 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '3B' and resid 646 through 649 removed outlier: 6.632A pdb=" N ILE4B 681 " --> pdb=" O TYR4C 10 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU4C 12 " --> pdb=" O ILE4B 681 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU4B 683 " --> pdb=" O GLU4C 12 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '3B' and resid 680 through 685 removed outlier: 6.631A pdb=" N ILE3B 681 " --> pdb=" O TYR3C 10 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N GLU3C 12 " --> pdb=" O ILE3B 681 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU3B 683 " --> pdb=" O GLU3C 12 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain '3C' and resid 54 through 56 removed outlier: 7.870A pdb=" N VAL3C 123 " --> pdb=" O PRO3C 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE3C 31 " --> pdb=" O VAL3C 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR3C 125 " --> pdb=" O PHE3C 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY3C 33 " --> pdb=" O THR3C 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL3C 127 " --> pdb=" O GLY3C 33 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N THR3C 35 " --> pdb=" O VAL3C 127 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N ALA3C 30 " --> pdb=" O LEU3C 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE3C 195 " --> pdb=" O LEU3C 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN3C 559 " --> pdb=" O GLY3C 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA3C 233 " --> pdb=" O ASN3C 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE3C 561 " --> pdb=" O ALA3C 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR3C 235 " --> pdb=" O ILE3C 561 " (cutoff:3.500A) removed outlier: 9.269A pdb=" N SER3C 563 " --> pdb=" O TYR3C 235 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA3C 560 " --> pdb=" O TRP3C 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE3C 529 " --> pdb=" O VAL3C 571 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '3C' and resid 87 through 93 removed outlier: 6.797A pdb=" N VAL3C 77 " --> pdb=" O GLN3C 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU3C 256 " --> pdb=" O VAL3C 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU3C 79 " --> pdb=" O LEU3C 256 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '3C' and resid 204 through 205 Processing sheet with id=AB8, first strand: chain '3C' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN3C 239 " --> pdb=" O SER3C 535 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '3C' and resid 646 through 649 removed outlier: 6.632A pdb=" N ILE4C 681 " --> pdb=" O TYR4D 10 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N GLU4D 12 " --> pdb=" O ILE4C 681 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU4C 683 " --> pdb=" O GLU4D 12 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain '3C' and resid 680 through 685 removed outlier: 6.632A pdb=" N ILE3C 681 " --> pdb=" O TYR3D 10 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU3D 12 " --> pdb=" O ILE3C 681 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N LEU3C 683 " --> pdb=" O GLU3D 12 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain '3D' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL3D 123 " --> pdb=" O PRO3D 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE3D 31 " --> pdb=" O VAL3D 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR3D 125 " --> pdb=" O PHE3D 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY3D 33 " --> pdb=" O THR3D 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL3D 127 " --> pdb=" O GLY3D 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR3D 35 " --> pdb=" O VAL3D 127 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ALA3D 30 " --> pdb=" O LEU3D 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE3D 195 " --> pdb=" O LEU3D 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN3D 559 " --> pdb=" O GLY3D 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA3D 233 " --> pdb=" O ASN3D 559 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N ILE3D 561 " --> pdb=" O ALA3D 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR3D 235 " --> pdb=" O ILE3D 561 " (cutoff:3.500A) removed outlier: 9.269A pdb=" N SER3D 563 " --> pdb=" O TYR3D 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA3D 560 " --> pdb=" O TRP3D 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE3D 529 " --> pdb=" O VAL3D 571 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain '3D' and resid 87 through 93 removed outlier: 6.795A pdb=" N VAL3D 77 " --> pdb=" O GLN3D 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU3D 256 " --> pdb=" O VAL3D 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU3D 79 " --> pdb=" O LEU3D 256 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain '3D' and resid 204 through 205 Processing sheet with id=AC5, first strand: chain '3D' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN3D 239 " --> pdb=" O SER3D 535 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain '3D' and resid 646 through 649 removed outlier: 6.632A pdb=" N ILE4D 681 " --> pdb=" O TYR4E 10 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N GLU4E 12 " --> pdb=" O ILE4D 681 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU4D 683 " --> pdb=" O GLU4E 12 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain '3D' and resid 680 through 685 removed outlier: 6.633A pdb=" N ILE3D 681 " --> pdb=" O TYR3E 10 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N GLU3E 12 " --> pdb=" O ILE3D 681 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LEU3D 683 " --> pdb=" O GLU3E 12 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain '3E' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL3E 123 " --> pdb=" O PRO3E 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE3E 31 " --> pdb=" O VAL3E 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR3E 125 " --> pdb=" O PHE3E 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY3E 33 " --> pdb=" O THR3E 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL3E 127 " --> pdb=" O GLY3E 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR3E 35 " --> pdb=" O VAL3E 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA3E 30 " --> pdb=" O LEU3E 162 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE3E 195 " --> pdb=" O LEU3E 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN3E 559 " --> pdb=" O GLY3E 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA3E 233 " --> pdb=" O ASN3E 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE3E 561 " --> pdb=" O ALA3E 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR3E 235 " --> pdb=" O ILE3E 561 " (cutoff:3.500A) removed outlier: 9.269A pdb=" N SER3E 563 " --> pdb=" O TYR3E 235 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA3E 560 " --> pdb=" O TRP3E 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE3E 529 " --> pdb=" O VAL3E 571 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain '3E' and resid 87 through 93 removed outlier: 6.797A pdb=" N VAL3E 77 " --> pdb=" O GLN3E 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU3E 256 " --> pdb=" O VAL3E 77 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N LEU3E 79 " --> pdb=" O LEU3E 256 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain '3E' and resid 204 through 205 Processing sheet with id=AD2, first strand: chain '3E' and resid 502 through 503 removed outlier: 7.216A pdb=" N GLN3E 239 " --> pdb=" O SER3E 535 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain '3E' and resid 646 through 649 removed outlier: 6.631A pdb=" N ILE4E 681 " --> pdb=" O TYR4F 10 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N GLU4F 12 " --> pdb=" O ILE4E 681 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU4E 683 " --> pdb=" O GLU4F 12 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain '3E' and resid 680 through 685 removed outlier: 6.631A pdb=" N ILE3E 681 " --> pdb=" O TYR3F 10 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU3F 12 " --> pdb=" O ILE3E 681 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N LEU3E 683 " --> pdb=" O GLU3F 12 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain '3F' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL3F 123 " --> pdb=" O PRO3F 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE3F 31 " --> pdb=" O VAL3F 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR3F 125 " --> pdb=" O PHE3F 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY3F 33 " --> pdb=" O THR3F 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL3F 127 " --> pdb=" O GLY3F 33 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N THR3F 35 " --> pdb=" O VAL3F 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA3F 30 " --> pdb=" O LEU3F 162 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE3F 195 " --> pdb=" O LEU3F 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN3F 559 " --> pdb=" O GLY3F 231 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA3F 233 " --> pdb=" O ASN3F 559 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N ILE3F 561 " --> pdb=" O ALA3F 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR3F 235 " --> pdb=" O ILE3F 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER3F 563 " --> pdb=" O TYR3F 235 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA3F 560 " --> pdb=" O TRP3F 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE3F 529 " --> pdb=" O VAL3F 571 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain '3F' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL3F 77 " --> pdb=" O GLN3F 254 " (cutoff:3.500A) removed outlier: 8.139A pdb=" N LEU3F 256 " --> pdb=" O VAL3F 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU3F 79 " --> pdb=" O LEU3F 256 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain '3F' and resid 204 through 205 Processing sheet with id=AD8, first strand: chain '3F' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN3F 239 " --> pdb=" O SER3F 535 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain '3F' and resid 646 through 649 Processing sheet with id=AE1, first strand: chain '4A' and resid 54 through 56 removed outlier: 7.870A pdb=" N VAL4A 123 " --> pdb=" O PRO4A 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE4A 31 " --> pdb=" O VAL4A 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR4A 125 " --> pdb=" O PHE4A 31 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLY4A 33 " --> pdb=" O THR4A 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL4A 127 " --> pdb=" O GLY4A 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR4A 35 " --> pdb=" O VAL4A 127 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ALA4A 30 " --> pdb=" O LEU4A 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE4A 195 " --> pdb=" O LEU4A 161 " (cutoff:3.500A) removed outlier: 9.093A pdb=" N ASN4A 559 " --> pdb=" O GLY4A 231 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA4A 233 " --> pdb=" O ASN4A 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE4A 561 " --> pdb=" O ALA4A 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR4A 235 " --> pdb=" O ILE4A 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER4A 563 " --> pdb=" O TYR4A 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA4A 560 " --> pdb=" O TRP4A 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE4A 529 " --> pdb=" O VAL4A 571 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain '4A' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL4A 77 " --> pdb=" O GLN4A 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU4A 256 " --> pdb=" O VAL4A 77 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N LEU4A 79 " --> pdb=" O LEU4A 256 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain '4A' and resid 204 through 205 Processing sheet with id=AE4, first strand: chain '4A' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN4A 239 " --> pdb=" O SER4A 535 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain '4A' and resid 646 through 649 removed outlier: 6.631A pdb=" N ILE5A 681 " --> pdb=" O TYR5B 10 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N GLU5B 12 " --> pdb=" O ILE5A 681 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LEU5A 683 " --> pdb=" O GLU5B 12 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain '4B' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL4B 123 " --> pdb=" O PRO4B 29 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N PHE4B 31 " --> pdb=" O VAL4B 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR4B 125 " --> pdb=" O PHE4B 31 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N GLY4B 33 " --> pdb=" O THR4B 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL4B 127 " --> pdb=" O GLY4B 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR4B 35 " --> pdb=" O VAL4B 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA4B 30 " --> pdb=" O LEU4B 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE4B 195 " --> pdb=" O LEU4B 161 " (cutoff:3.500A) removed outlier: 9.093A pdb=" N ASN4B 559 " --> pdb=" O GLY4B 231 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA4B 233 " --> pdb=" O ASN4B 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE4B 561 " --> pdb=" O ALA4B 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR4B 235 " --> pdb=" O ILE4B 561 " (cutoff:3.500A) removed outlier: 9.269A pdb=" N SER4B 563 " --> pdb=" O TYR4B 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA4B 560 " --> pdb=" O TRP4B 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE4B 529 " --> pdb=" O VAL4B 571 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain '4B' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL4B 77 " --> pdb=" O GLN4B 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU4B 256 " --> pdb=" O VAL4B 77 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N LEU4B 79 " --> pdb=" O LEU4B 256 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain '4B' and resid 204 through 205 Processing sheet with id=AE9, first strand: chain '4B' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN4B 239 " --> pdb=" O SER4B 535 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain '4B' and resid 646 through 649 removed outlier: 6.631A pdb=" N ILE5B 681 " --> pdb=" O TYR5C 10 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N GLU5C 12 " --> pdb=" O ILE5B 681 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU5B 683 " --> pdb=" O GLU5C 12 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain '4C' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL4C 123 " --> pdb=" O PRO4C 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE4C 31 " --> pdb=" O VAL4C 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR4C 125 " --> pdb=" O PHE4C 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY4C 33 " --> pdb=" O THR4C 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL4C 127 " --> pdb=" O GLY4C 33 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N THR4C 35 " --> pdb=" O VAL4C 127 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N ALA4C 30 " --> pdb=" O LEU4C 162 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE4C 195 " --> pdb=" O LEU4C 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN4C 559 " --> pdb=" O GLY4C 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA4C 233 " --> pdb=" O ASN4C 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE4C 561 " --> pdb=" O ALA4C 233 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N TYR4C 235 " --> pdb=" O ILE4C 561 " (cutoff:3.500A) removed outlier: 9.269A pdb=" N SER4C 563 " --> pdb=" O TYR4C 235 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA4C 560 " --> pdb=" O TRP4C 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE4C 529 " --> pdb=" O VAL4C 571 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain '4C' and resid 87 through 93 removed outlier: 6.798A pdb=" N VAL4C 77 " --> pdb=" O GLN4C 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU4C 256 " --> pdb=" O VAL4C 77 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N LEU4C 79 " --> pdb=" O LEU4C 256 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain '4C' and resid 204 through 205 Processing sheet with id=AF5, first strand: chain '4C' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN4C 239 " --> pdb=" O SER4C 535 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain '4C' and resid 646 through 649 removed outlier: 6.631A pdb=" N ILE5C 681 " --> pdb=" O TYR5D 10 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N GLU5D 12 " --> pdb=" O ILE5C 681 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N LEU5C 683 " --> pdb=" O GLU5D 12 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain '4D' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL4D 123 " --> pdb=" O PRO4D 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE4D 31 " --> pdb=" O VAL4D 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR4D 125 " --> pdb=" O PHE4D 31 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLY4D 33 " --> pdb=" O THR4D 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL4D 127 " --> pdb=" O GLY4D 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR4D 35 " --> pdb=" O VAL4D 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA4D 30 " --> pdb=" O LEU4D 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE4D 195 " --> pdb=" O LEU4D 161 " (cutoff:3.500A) removed outlier: 9.091A pdb=" N ASN4D 559 " --> pdb=" O GLY4D 231 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA4D 233 " --> pdb=" O ASN4D 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE4D 561 " --> pdb=" O ALA4D 233 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N TYR4D 235 " --> pdb=" O ILE4D 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER4D 563 " --> pdb=" O TYR4D 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA4D 560 " --> pdb=" O TRP4D 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE4D 529 " --> pdb=" O VAL4D 571 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain '4D' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL4D 77 " --> pdb=" O GLN4D 254 " (cutoff:3.500A) removed outlier: 8.139A pdb=" N LEU4D 256 " --> pdb=" O VAL4D 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU4D 79 " --> pdb=" O LEU4D 256 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain '4D' and resid 204 through 205 Processing sheet with id=AG1, first strand: chain '4D' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN4D 239 " --> pdb=" O SER4D 535 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain '4D' and resid 646 through 649 removed outlier: 6.631A pdb=" N ILE5D 681 " --> pdb=" O TYR5E 10 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU5E 12 " --> pdb=" O ILE5D 681 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LEU5D 683 " --> pdb=" O GLU5E 12 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain '4E' and resid 54 through 56 removed outlier: 7.870A pdb=" N VAL4E 123 " --> pdb=" O PRO4E 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE4E 31 " --> pdb=" O VAL4E 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR4E 125 " --> pdb=" O PHE4E 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY4E 33 " --> pdb=" O THR4E 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL4E 127 " --> pdb=" O GLY4E 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR4E 35 " --> pdb=" O VAL4E 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA4E 30 " --> pdb=" O LEU4E 162 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE4E 195 " --> pdb=" O LEU4E 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN4E 559 " --> pdb=" O GLY4E 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA4E 233 " --> pdb=" O ASN4E 559 " (cutoff:3.500A) removed outlier: 7.936A pdb=" N ILE4E 561 " --> pdb=" O ALA4E 233 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N TYR4E 235 " --> pdb=" O ILE4E 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER4E 563 " --> pdb=" O TYR4E 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA4E 560 " --> pdb=" O TRP4E 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE4E 529 " --> pdb=" O VAL4E 571 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain '4E' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL4E 77 " --> pdb=" O GLN4E 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU4E 256 " --> pdb=" O VAL4E 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU4E 79 " --> pdb=" O LEU4E 256 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain '4E' and resid 204 through 205 Processing sheet with id=AG6, first strand: chain '4E' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN4E 239 " --> pdb=" O SER4E 535 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain '4E' and resid 646 through 649 removed outlier: 6.632A pdb=" N ILE5E 681 " --> pdb=" O TYR5F 10 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N GLU5F 12 " --> pdb=" O ILE5E 681 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N LEU5E 683 " --> pdb=" O GLU5F 12 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain '4F' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL4F 123 " --> pdb=" O PRO4F 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE4F 31 " --> pdb=" O VAL4F 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR4F 125 " --> pdb=" O PHE4F 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY4F 33 " --> pdb=" O THR4F 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL4F 127 " --> pdb=" O GLY4F 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR4F 35 " --> pdb=" O VAL4F 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA4F 30 " --> pdb=" O LEU4F 162 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE4F 195 " --> pdb=" O LEU4F 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN4F 559 " --> pdb=" O GLY4F 231 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA4F 233 " --> pdb=" O ASN4F 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE4F 561 " --> pdb=" O ALA4F 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR4F 235 " --> pdb=" O ILE4F 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER4F 563 " --> pdb=" O TYR4F 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA4F 560 " --> pdb=" O TRP4F 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE4F 529 " --> pdb=" O VAL4F 571 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain '4F' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL4F 77 " --> pdb=" O GLN4F 254 " (cutoff:3.500A) removed outlier: 8.139A pdb=" N LEU4F 256 " --> pdb=" O VAL4F 77 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N LEU4F 79 " --> pdb=" O LEU4F 256 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain '4F' and resid 204 through 205 Processing sheet with id=AH2, first strand: chain '4F' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN4F 239 " --> pdb=" O SER4F 535 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain '4F' and resid 646 through 649 Processing sheet with id=AH4, first strand: chain '5A' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL5A 123 " --> pdb=" O PRO5A 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE5A 31 " --> pdb=" O VAL5A 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR5A 125 " --> pdb=" O PHE5A 31 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLY5A 33 " --> pdb=" O THR5A 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL5A 127 " --> pdb=" O GLY5A 33 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N THR5A 35 " --> pdb=" O VAL5A 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA5A 30 " --> pdb=" O LEU5A 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE5A 195 " --> pdb=" O LEU5A 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN5A 559 " --> pdb=" O GLY5A 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA5A 233 " --> pdb=" O ASN5A 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE5A 561 " --> pdb=" O ALA5A 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR5A 235 " --> pdb=" O ILE5A 561 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N SER5A 563 " --> pdb=" O TYR5A 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA5A 560 " --> pdb=" O TRP5A 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE5A 529 " --> pdb=" O VAL5A 571 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain '5A' and resid 87 through 93 removed outlier: 6.797A pdb=" N VAL5A 77 " --> pdb=" O GLN5A 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU5A 256 " --> pdb=" O VAL5A 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU5A 79 " --> pdb=" O LEU5A 256 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain '5A' and resid 204 through 205 Processing sheet with id=AH7, first strand: chain '5A' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN5A 239 " --> pdb=" O SER5A 535 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain '5A' and resid 646 through 649 Processing sheet with id=AH9, first strand: chain '5B' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL5B 123 " --> pdb=" O PRO5B 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE5B 31 " --> pdb=" O VAL5B 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR5B 125 " --> pdb=" O PHE5B 31 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLY5B 33 " --> pdb=" O THR5B 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL5B 127 " --> pdb=" O GLY5B 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR5B 35 " --> pdb=" O VAL5B 127 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ALA5B 30 " --> pdb=" O LEU5B 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE5B 195 " --> pdb=" O LEU5B 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN5B 559 " --> pdb=" O GLY5B 231 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA5B 233 " --> pdb=" O ASN5B 559 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N ILE5B 561 " --> pdb=" O ALA5B 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR5B 235 " --> pdb=" O ILE5B 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER5B 563 " --> pdb=" O TYR5B 235 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA5B 560 " --> pdb=" O TRP5B 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE5B 529 " --> pdb=" O VAL5B 571 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain '5B' and resid 87 through 93 removed outlier: 6.797A pdb=" N VAL5B 77 " --> pdb=" O GLN5B 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU5B 256 " --> pdb=" O VAL5B 77 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N LEU5B 79 " --> pdb=" O LEU5B 256 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain '5B' and resid 204 through 205 Processing sheet with id=AI3, first strand: chain '5B' and resid 502 through 503 removed outlier: 7.216A pdb=" N GLN5B 239 " --> pdb=" O SER5B 535 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain '5B' and resid 646 through 649 Processing sheet with id=AI5, first strand: chain '5C' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL5C 123 " --> pdb=" O PRO5C 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE5C 31 " --> pdb=" O VAL5C 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR5C 125 " --> pdb=" O PHE5C 31 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLY5C 33 " --> pdb=" O THR5C 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL5C 127 " --> pdb=" O GLY5C 33 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N THR5C 35 " --> pdb=" O VAL5C 127 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ALA5C 30 " --> pdb=" O LEU5C 162 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE5C 195 " --> pdb=" O LEU5C 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN5C 559 " --> pdb=" O GLY5C 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA5C 233 " --> pdb=" O ASN5C 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE5C 561 " --> pdb=" O ALA5C 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR5C 235 " --> pdb=" O ILE5C 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER5C 563 " --> pdb=" O TYR5C 235 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA5C 560 " --> pdb=" O TRP5C 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE5C 529 " --> pdb=" O VAL5C 571 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain '5C' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL5C 77 " --> pdb=" O GLN5C 254 " (cutoff:3.500A) removed outlier: 8.139A pdb=" N LEU5C 256 " --> pdb=" O VAL5C 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU5C 79 " --> pdb=" O LEU5C 256 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain '5C' and resid 204 through 205 Processing sheet with id=AI8, first strand: chain '5C' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN5C 239 " --> pdb=" O SER5C 535 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain '5C' and resid 646 through 649 Processing sheet with id=AJ1, first strand: chain '5D' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL5D 123 " --> pdb=" O PRO5D 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE5D 31 " --> pdb=" O VAL5D 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR5D 125 " --> pdb=" O PHE5D 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY5D 33 " --> pdb=" O THR5D 125 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL5D 127 " --> pdb=" O GLY5D 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR5D 35 " --> pdb=" O VAL5D 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA5D 30 " --> pdb=" O LEU5D 162 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE5D 195 " --> pdb=" O LEU5D 161 " (cutoff:3.500A) removed outlier: 9.091A pdb=" N ASN5D 559 " --> pdb=" O GLY5D 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA5D 233 " --> pdb=" O ASN5D 559 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N ILE5D 561 " --> pdb=" O ALA5D 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR5D 235 " --> pdb=" O ILE5D 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER5D 563 " --> pdb=" O TYR5D 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA5D 560 " --> pdb=" O TRP5D 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE5D 529 " --> pdb=" O VAL5D 571 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain '5D' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL5D 77 " --> pdb=" O GLN5D 254 " (cutoff:3.500A) removed outlier: 8.139A pdb=" N LEU5D 256 " --> pdb=" O VAL5D 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU5D 79 " --> pdb=" O LEU5D 256 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain '5D' and resid 204 through 205 Processing sheet with id=AJ4, first strand: chain '5D' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN5D 239 " --> pdb=" O SER5D 535 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain '5D' and resid 646 through 649 Processing sheet with id=AJ6, first strand: chain '5E' and resid 54 through 56 removed outlier: 7.869A pdb=" N VAL5E 123 " --> pdb=" O PRO5E 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N PHE5E 31 " --> pdb=" O VAL5E 123 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR5E 125 " --> pdb=" O PHE5E 31 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N GLY5E 33 " --> pdb=" O THR5E 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL5E 127 " --> pdb=" O GLY5E 33 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N THR5E 35 " --> pdb=" O VAL5E 127 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N ALA5E 30 " --> pdb=" O LEU5E 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE5E 195 " --> pdb=" O LEU5E 161 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N ASN5E 559 " --> pdb=" O GLY5E 231 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA5E 233 " --> pdb=" O ASN5E 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE5E 561 " --> pdb=" O ALA5E 233 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N TYR5E 235 " --> pdb=" O ILE5E 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER5E 563 " --> pdb=" O TYR5E 235 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA5E 560 " --> pdb=" O TRP5E 572 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE5E 529 " --> pdb=" O VAL5E 571 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain '5E' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL5E 77 " --> pdb=" O GLN5E 254 " (cutoff:3.500A) removed outlier: 8.141A pdb=" N LEU5E 256 " --> pdb=" O VAL5E 77 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N LEU5E 79 " --> pdb=" O LEU5E 256 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain '5E' and resid 204 through 205 Processing sheet with id=AJ9, first strand: chain '5E' and resid 502 through 503 removed outlier: 7.214A pdb=" N GLN5E 239 " --> pdb=" O SER5E 535 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain '5E' and resid 646 through 649 Processing sheet with id=AK2, first strand: chain '5F' and resid 54 through 56 removed outlier: 7.868A pdb=" N VAL5F 123 " --> pdb=" O PRO5F 29 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE5F 31 " --> pdb=" O VAL5F 123 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR5F 125 " --> pdb=" O PHE5F 31 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N GLY5F 33 " --> pdb=" O THR5F 125 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL5F 127 " --> pdb=" O GLY5F 33 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N THR5F 35 " --> pdb=" O VAL5F 127 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ALA5F 30 " --> pdb=" O LEU5F 162 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE5F 195 " --> pdb=" O LEU5F 161 " (cutoff:3.500A) removed outlier: 9.093A pdb=" N ASN5F 559 " --> pdb=" O GLY5F 231 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA5F 233 " --> pdb=" O ASN5F 559 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILE5F 561 " --> pdb=" O ALA5F 233 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N TYR5F 235 " --> pdb=" O ILE5F 561 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N SER5F 563 " --> pdb=" O TYR5F 235 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA5F 560 " --> pdb=" O TRP5F 572 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE5F 529 " --> pdb=" O VAL5F 571 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain '5F' and resid 87 through 93 removed outlier: 6.796A pdb=" N VAL5F 77 " --> pdb=" O GLN5F 254 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N LEU5F 256 " --> pdb=" O VAL5F 77 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU5F 79 " --> pdb=" O LEU5F 256 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain '5F' and resid 204 through 205 Processing sheet with id=AK5, first strand: chain '5F' and resid 502 through 503 removed outlier: 7.215A pdb=" N GLN5F 239 " --> pdb=" O SER5F 535 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain '5F' and resid 646 through 649 3609 hydrogen bonds defined for protein. 10269 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: 41.11 Time building geometry restraints manager: 28.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 17812 1.33 - 1.45: 21986 1.45 - 1.57: 52686 1.57 - 1.69: 0 1.69 - 1.81: 396 Bond restraints: 92880 Sorted by residual: bond pdb=" N ILE4C 75 " pdb=" CA ILE4C 75 " ideal model delta sigma weight residual 1.459 1.496 -0.037 1.27e-02 6.20e+03 8.50e+00 bond pdb=" N ILE5C 75 " pdb=" CA ILE5C 75 " ideal model delta sigma weight residual 1.459 1.496 -0.037 1.27e-02 6.20e+03 8.45e+00 bond pdb=" N ILE3E 75 " pdb=" CA ILE3E 75 " ideal model delta sigma weight residual 1.459 1.496 -0.037 1.27e-02 6.20e+03 8.38e+00 bond pdb=" N ILE4E 75 " pdb=" CA ILE4E 75 " ideal model delta sigma weight residual 1.459 1.496 -0.037 1.27e-02 6.20e+03 8.38e+00 bond pdb=" N ILE5F 75 " pdb=" CA ILE5F 75 " ideal model delta sigma weight residual 1.459 1.495 -0.037 1.27e-02 6.20e+03 8.29e+00 ... (remaining 92875 not shown) Histogram of bond angle deviations from ideal: 100.14 - 107.20: 2638 107.20 - 114.25: 52237 114.25 - 121.31: 47972 121.31 - 128.36: 23207 128.36 - 135.41: 450 Bond angle restraints: 126504 Sorted by residual: angle pdb=" C LEU4C 189 " pdb=" N GLN4C 190 " pdb=" CA GLN4C 190 " ideal model delta sigma weight residual 122.07 129.11 -7.04 1.43e+00 4.89e-01 2.42e+01 angle pdb=" C LEU4E 189 " pdb=" N GLN4E 190 " pdb=" CA GLN4E 190 " ideal model delta sigma weight residual 122.07 129.10 -7.03 1.43e+00 4.89e-01 2.41e+01 angle pdb=" C LEU4D 189 " pdb=" N GLN4D 190 " pdb=" CA GLN4D 190 " ideal model delta sigma weight residual 122.07 129.10 -7.03 1.43e+00 4.89e-01 2.41e+01 angle pdb=" C LEU4F 189 " pdb=" N GLN4F 190 " pdb=" CA GLN4F 190 " ideal model delta sigma weight residual 122.07 129.07 -7.00 1.43e+00 4.89e-01 2.39e+01 angle pdb=" C LEU4A 189 " pdb=" N GLN4A 190 " pdb=" CA GLN4A 190 " ideal model delta sigma weight residual 122.07 129.06 -6.99 1.43e+00 4.89e-01 2.39e+01 ... (remaining 126499 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.11: 50365 16.11 - 32.21: 4194 32.21 - 48.32: 935 48.32 - 64.43: 270 64.43 - 80.54: 126 Dihedral angle restraints: 55890 sinusoidal: 21330 harmonic: 34560 Sorted by residual: dihedral pdb=" CA LEU4E 419 " pdb=" C LEU4E 419 " pdb=" N ASN4E 420 " pdb=" CA ASN4E 420 " ideal model delta harmonic sigma weight residual -180.00 -155.01 -24.99 0 5.00e+00 4.00e-02 2.50e+01 dihedral pdb=" CA LEU5E 419 " pdb=" C LEU5E 419 " pdb=" N ASN5E 420 " pdb=" CA ASN5E 420 " ideal model delta harmonic sigma weight residual -180.00 -155.02 -24.98 0 5.00e+00 4.00e-02 2.50e+01 dihedral pdb=" CA LEU5D 419 " pdb=" C LEU5D 419 " pdb=" N ASN5D 420 " pdb=" CA ASN5D 420 " ideal model delta harmonic sigma weight residual -180.00 -155.03 -24.97 0 5.00e+00 4.00e-02 2.49e+01 ... (remaining 55887 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 11024 0.054 - 0.107: 2620 0.107 - 0.161: 798 0.161 - 0.215: 102 0.215 - 0.268: 36 Chirality restraints: 14580 Sorted by residual: chirality pdb=" CA PHE4F 37 " pdb=" N PHE4F 37 " pdb=" C PHE4F 37 " pdb=" CB PHE4F 37 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.80e+00 chirality pdb=" CA PHE5F 37 " pdb=" N PHE5F 37 " pdb=" C PHE5F 37 " pdb=" CB PHE5F 37 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.79e+00 chirality pdb=" CA PHE4E 37 " pdb=" N PHE4E 37 " pdb=" C PHE4E 37 " pdb=" CB PHE4E 37 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.78e+00 ... (remaining 14577 not shown) Planarity restraints: 16596 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE4E 163 " 0.037 5.00e-02 4.00e+02 5.58e-02 4.98e+00 pdb=" N PRO4E 164 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO4E 164 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO4E 164 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE5E 163 " 0.037 5.00e-02 4.00e+02 5.57e-02 4.97e+00 pdb=" N PRO5E 164 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO5E 164 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO5E 164 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE4D 163 " 0.037 5.00e-02 4.00e+02 5.56e-02 4.94e+00 pdb=" N PRO4D 164 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO4D 164 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO4D 164 " 0.031 5.00e-02 4.00e+02 ... (remaining 16593 not shown) Histogram of nonbonded interaction distances: 1.55 - 2.22: 12 2.22 - 2.89: 32289 2.89 - 3.56: 111245 3.56 - 4.23: 213771 4.23 - 4.90: 345619 Nonbonded interactions: 702936 Sorted by model distance: nonbonded pdb=" O VAL3A 608 " pdb=" O ALA4A 678 " model vdw 1.547 3.040 nonbonded pdb=" O VAL3E 608 " pdb=" O ALA4E 678 " model vdw 1.547 3.040 nonbonded pdb=" O VAL3D 608 " pdb=" O ALA4D 678 " model vdw 1.548 3.040 nonbonded pdb=" O VAL3F 608 " pdb=" O ALA4F 678 " model vdw 1.548 3.040 nonbonded pdb=" O VAL3B 608 " pdb=" O ALA4B 678 " model vdw 1.548 3.040 ... (remaining 702931 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 '3A' selection = chain '3B' selection = chain '3C' selection = chain '3D' selection = chain '3E' selection = chain '3F' selection = chain '4A' selection = chain '4B' selection = chain '4C' selection = chain '4D' selection = chain '4E' selection = chain '4F' selection = chain '5A' selection = chain '5B' selection = chain '5C' selection = chain '5D' selection = chain '5E' selection = chain '5F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 11.340 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: 0.110 Extract box with map and model: 25.190 Check model and map are aligned: 1.060 Set scattering table: 0.670 Process input model: 190.640 Find NCS groups from input model: 5.530 Set up NCS constraints: 0.640 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: 0.030 Load rotamer database and sin/cos tables:12.000 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 247.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 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 : 0.005 0.064 92880 Z= 0.304 Angle : 0.868 9.311 126504 Z= 0.513 Chirality : 0.052 0.268 14580 Planarity : 0.007 0.056 16596 Dihedral : 13.769 80.536 33570 Min Nonbonded Distance : 1.547 Molprobity Statistics. All-atom Clashscore : 1.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.80 (0.06), residues: 11736 helix: -4.01 (0.03), residues: 4644 sheet: 0.54 (0.14), residues: 1494 loop : -1.95 (0.07), residues: 5598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP5E 131 HIS 0.006 0.002 HIS5F 543 PHE 0.021 0.002 PHE5E 37 TYR 0.014 0.003 TYR5B 533 ARG 0.009 0.001 ARG5C 39 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1339 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1339 time to evaluate : 7.847 Fit side-chains REVERT: 3A 45 ASP cc_start: 0.6489 (t70) cc_final: 0.6069 (m-30) REVERT: 3A 98 THR cc_start: 0.8325 (p) cc_final: 0.8097 (p) REVERT: 3A 111 MET cc_start: 0.9254 (mmm) cc_final: 0.8669 (mmm) REVERT: 3A 134 SER cc_start: 0.8631 (m) cc_final: 0.8327 (p) REVERT: 3A 549 MET cc_start: 0.9184 (mtp) cc_final: 0.8409 (mtt) REVERT: 3A 623 MET cc_start: 0.8934 (ttp) cc_final: 0.8704 (ttp) REVERT: 3A 625 GLU cc_start: 0.8213 (mt-10) cc_final: 0.7908 (mt-10) REVERT: 3A 633 ARG cc_start: 0.8103 (mtp180) cc_final: 0.7881 (mtm-85) REVERT: 3B 98 THR cc_start: 0.8320 (p) cc_final: 0.8058 (p) REVERT: 3B 134 SER cc_start: 0.8585 (m) cc_final: 0.8303 (p) REVERT: 3B 202 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7783 (mp10) REVERT: 3B 633 ARG cc_start: 0.8200 (mtp180) cc_final: 0.7971 (mtm-85) REVERT: 3C 348 GLU cc_start: 0.6918 (tp30) cc_final: 0.6685 (tm-30) REVERT: 3C 549 MET cc_start: 0.9194 (mtp) cc_final: 0.8688 (mtt) REVERT: 3C 623 MET cc_start: 0.8913 (ttp) cc_final: 0.8106 (ttp) REVERT: 3C 654 GLN cc_start: 0.8349 (mt0) cc_final: 0.7982 (mt0) REVERT: 3D 45 ASP cc_start: 0.6448 (t70) cc_final: 0.6052 (m-30) REVERT: 3D 98 THR cc_start: 0.8321 (p) cc_final: 0.8103 (p) REVERT: 3D 134 SER cc_start: 0.8667 (m) cc_final: 0.8352 (p) REVERT: 3D 549 MET cc_start: 0.9200 (mtp) cc_final: 0.8486 (mtt) REVERT: 3D 615 ASN cc_start: 0.7978 (t0) cc_final: 0.7647 (t0) REVERT: 3D 623 MET cc_start: 0.8956 (ttp) cc_final: 0.8713 (ttp) REVERT: 3D 625 GLU cc_start: 0.8207 (mt-10) cc_final: 0.7908 (mt-10) REVERT: 3D 633 ARG cc_start: 0.8132 (mtp180) cc_final: 0.7915 (mtm-85) REVERT: 3E 98 THR cc_start: 0.8331 (p) cc_final: 0.8068 (p) REVERT: 3E 134 SER cc_start: 0.8598 (m) cc_final: 0.8307 (p) REVERT: 3E 202 GLN cc_start: 0.8142 (mm-40) cc_final: 0.7746 (mp10) REVERT: 3E 633 ARG cc_start: 0.8205 (mtp180) cc_final: 0.7983 (mtm-85) REVERT: 3F 348 GLU cc_start: 0.6912 (tp30) cc_final: 0.6679 (tm-30) REVERT: 3F 549 MET cc_start: 0.9200 (mtp) cc_final: 0.8785 (mtp) REVERT: 3F 623 MET cc_start: 0.8916 (ttp) cc_final: 0.8101 (ttp) REVERT: 3F 654 GLN cc_start: 0.8374 (mt0) cc_final: 0.8006 (mt0) REVERT: 4A 61 ASP cc_start: 0.7861 (m-30) cc_final: 0.7381 (m-30) REVERT: 4A 388 GLU cc_start: 0.6825 (mt-10) cc_final: 0.6571 (tt0) REVERT: 4A 549 MET cc_start: 0.9135 (mtp) cc_final: 0.8933 (mtp) REVERT: 4A 654 GLN cc_start: 0.8150 (mt0) cc_final: 0.7938 (mt0) REVERT: 4B 188 ASP cc_start: 0.7816 (m-30) cc_final: 0.7482 (m-30) REVERT: 4B 344 ASP cc_start: 0.6700 (m-30) cc_final: 0.6447 (m-30) REVERT: 4B 595 MET cc_start: 0.8728 (tmm) cc_final: 0.8500 (tmm) REVERT: 4C 61 ASP cc_start: 0.7875 (m-30) cc_final: 0.7588 (m-30) REVERT: 4C 340 ASN cc_start: 0.7209 (m-40) cc_final: 0.6844 (m110) REVERT: 4C 351 LYS cc_start: 0.7867 (mttm) cc_final: 0.7612 (mtmt) REVERT: 4C 388 GLU cc_start: 0.6571 (mt-10) cc_final: 0.6262 (tt0) REVERT: 4D 61 ASP cc_start: 0.7904 (m-30) cc_final: 0.7415 (m-30) REVERT: 4D 388 GLU cc_start: 0.6826 (mt-10) cc_final: 0.6547 (tt0) REVERT: 4E 188 ASP cc_start: 0.7817 (m-30) cc_final: 0.7442 (m-30) REVERT: 4E 344 ASP cc_start: 0.6733 (m-30) cc_final: 0.6471 (m-30) REVERT: 4E 595 MET cc_start: 0.8747 (tmm) cc_final: 0.8504 (tmm) REVERT: 4F 61 ASP cc_start: 0.7850 (m-30) cc_final: 0.7567 (m-30) REVERT: 4F 340 ASN cc_start: 0.7170 (m-40) cc_final: 0.6772 (m110) REVERT: 4F 351 LYS cc_start: 0.7836 (mttm) cc_final: 0.7560 (mtmt) REVERT: 4F 388 GLU cc_start: 0.6632 (mt-10) cc_final: 0.6335 (tt0) REVERT: 5A 93 ASN cc_start: 0.8022 (t0) cc_final: 0.7777 (t0) REVERT: 5A 226 ASP cc_start: 0.7579 (m-30) cc_final: 0.7373 (m-30) REVERT: 5A 348 GLU cc_start: 0.6834 (tp30) cc_final: 0.6583 (tm-30) REVERT: 5A 595 MET cc_start: 0.8895 (tmm) cc_final: 0.8364 (tmm) REVERT: 5A 615 ASN cc_start: 0.8423 (t0) cc_final: 0.8141 (t0) REVERT: 5A 656 MET cc_start: 0.8968 (mtm) cc_final: 0.8667 (mtm) REVERT: 5B 344 ASP cc_start: 0.6834 (m-30) cc_final: 0.6460 (m-30) REVERT: 5B 388 GLU cc_start: 0.7059 (mt-10) cc_final: 0.6836 (tt0) REVERT: 5B 509 MET cc_start: 0.8998 (mmm) cc_final: 0.8664 (mmm) REVERT: 5B 595 MET cc_start: 0.8925 (tmm) cc_final: 0.8456 (tmm) REVERT: 5B 623 MET cc_start: 0.8939 (ttp) cc_final: 0.8660 (ttp) REVERT: 5C 111 MET cc_start: 0.9317 (mmm) cc_final: 0.9064 (mmm) REVERT: 5C 347 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6707 (mm-30) REVERT: 5C 388 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6875 (tt0) REVERT: 5C 595 MET cc_start: 0.8878 (tmm) cc_final: 0.8532 (tmm) REVERT: 5C 623 MET cc_start: 0.8975 (ttp) cc_final: 0.8622 (ttp) REVERT: 5D 93 ASN cc_start: 0.7973 (t0) cc_final: 0.7751 (t0) REVERT: 5D 348 GLU cc_start: 0.6840 (tp30) cc_final: 0.6578 (tm-30) REVERT: 5D 549 MET cc_start: 0.9089 (mtp) cc_final: 0.8802 (mtp) REVERT: 5D 595 MET cc_start: 0.8918 (tmm) cc_final: 0.8405 (tmm) REVERT: 5D 615 ASN cc_start: 0.8439 (t0) cc_final: 0.8170 (t0) REVERT: 5D 656 MET cc_start: 0.9005 (mtm) cc_final: 0.8712 (mtm) REVERT: 5E 344 ASP cc_start: 0.6780 (m-30) cc_final: 0.6417 (m-30) REVERT: 5E 388 GLU cc_start: 0.7049 (mt-10) cc_final: 0.6806 (tt0) REVERT: 5E 509 MET cc_start: 0.8983 (mmm) cc_final: 0.8652 (mmm) REVERT: 5E 595 MET cc_start: 0.8934 (tmm) cc_final: 0.8421 (tmm) REVERT: 5E 623 MET cc_start: 0.8947 (ttp) cc_final: 0.8676 (ttp) REVERT: 5E 660 ASP cc_start: 0.8076 (m-30) cc_final: 0.7718 (m-30) REVERT: 5F 347 GLU cc_start: 0.6963 (mm-30) cc_final: 0.6713 (mm-30) REVERT: 5F 595 MET cc_start: 0.8852 (tmm) cc_final: 0.8281 (tmm) REVERT: 5F 623 MET cc_start: 0.8988 (ttp) cc_final: 0.8653 (ttp) outliers start: 0 outliers final: 0 residues processed: 1339 average time/residue: 1.6446 time to fit residues: 2972.0161 Evaluate side-chains 967 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 967 time to evaluate : 7.868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 987 optimal weight: 7.9990 chunk 886 optimal weight: 20.0000 chunk 492 optimal weight: 0.5980 chunk 302 optimal weight: 20.0000 chunk 598 optimal weight: 0.3980 chunk 473 optimal weight: 2.9990 chunk 917 optimal weight: 5.9990 chunk 354 optimal weight: 30.0000 chunk 557 optimal weight: 3.9990 chunk 682 optimal weight: 20.0000 chunk 1062 optimal weight: 6.9990 overall best weight: 2.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 23 GLN 3A 93 ASN 3A 141 ASN 3A 654 GLN 3A 690 GLN 3B 239 GLN 3B 378 ASN 3B 690 GLN 3C 239 GLN 3C 470 ASN 3C 690 GLN 3D 23 GLN 3D 93 ASN 3D 654 GLN 3D 690 GLN 3E 378 ASN 3E 690 GLN 3F 239 GLN 3F 470 ASN 3F 690 GLN 4A 23 GLN ** 4A 321 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 470 ASN 4A 690 GLN 4B 202 GLN 4B 261 ASN 4B 690 GLN 4C 690 GLN 4D 23 GLN ** 4D 321 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4D 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4D 690 GLN 4E 202 GLN 4E 690 GLN 4F 690 GLN 5A 274 ASN 5A 690 GLN 5B 274 ASN 5B 350 ASN 5B 378 ASN 5B 690 GLN 5C 23 GLN 5C 690 GLN 5D 690 GLN 5E 23 GLN 5E 350 ASN 5E 378 ASN 5E 690 GLN 5F 690 GLN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8407 moved from start: 0.1687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 92880 Z= 0.196 Angle : 0.626 8.206 126504 Z= 0.346 Chirality : 0.045 0.155 14580 Planarity : 0.005 0.045 16596 Dihedral : 4.980 22.833 12600 Min Nonbonded Distance : 2.300 Molprobity Statistics. All-atom Clashscore : 3.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 2.08 % Allowed : 7.38 % Favored : 90.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % 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: -1.51 (0.07), residues: 11736 helix: -0.94 (0.06), residues: 4680 sheet: 0.70 (0.14), residues: 1386 loop : -1.45 (0.08), residues: 5670 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP5F 131 HIS 0.005 0.001 HIS5E 687 PHE 0.023 0.002 PHE3D 175 TYR 0.015 0.002 TYR5D 179 ARG 0.007 0.001 ARG4B 575 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1219 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 1014 time to evaluate : 8.766 Fit side-chains REVERT: 3A 78 LYS cc_start: 0.8449 (OUTLIER) cc_final: 0.8195 (tttm) REVERT: 3A 98 THR cc_start: 0.8434 (p) cc_final: 0.8199 (p) REVERT: 3A 111 MET cc_start: 0.9274 (mmm) cc_final: 0.8699 (mmm) REVERT: 3A 134 SER cc_start: 0.8687 (m) cc_final: 0.8385 (p) REVERT: 3A 202 GLN cc_start: 0.8186 (OUTLIER) cc_final: 0.7840 (mp10) REVERT: 3A 337 SER cc_start: 0.7891 (t) cc_final: 0.7413 (m) REVERT: 3A 489 TYR cc_start: 0.8750 (t80) cc_final: 0.8448 (t80) REVERT: 3A 549 MET cc_start: 0.9170 (mtp) cc_final: 0.8484 (mtt) REVERT: 3A 598 GLU cc_start: 0.8526 (OUTLIER) cc_final: 0.8241 (tt0) REVERT: 3A 605 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7369 (mt-10) REVERT: 3B 98 THR cc_start: 0.8399 (p) cc_final: 0.8132 (p) REVERT: 3B 130 ASP cc_start: 0.8007 (OUTLIER) cc_final: 0.7747 (m-30) REVERT: 3B 134 SER cc_start: 0.8717 (m) cc_final: 0.8406 (p) REVERT: 3B 598 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7866 (tt0) REVERT: 3C 79 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8253 (mp) REVERT: 3C 348 GLU cc_start: 0.6915 (tp30) cc_final: 0.6715 (tm-30) REVERT: 3C 549 MET cc_start: 0.9160 (mtp) cc_final: 0.8638 (mtt) REVERT: 3C 605 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7342 (mp0) REVERT: 3C 623 MET cc_start: 0.8869 (ttp) cc_final: 0.8298 (ttp) REVERT: 3C 625 GLU cc_start: 0.8330 (mt-10) cc_final: 0.8040 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8421 (OUTLIER) cc_final: 0.8157 (ptmt) REVERT: 3C 654 GLN cc_start: 0.8430 (mt0) cc_final: 0.8119 (mt0) REVERT: 3D 45 ASP cc_start: 0.6428 (t70) cc_final: 0.6068 (m-30) REVERT: 3D 98 THR cc_start: 0.8411 (p) cc_final: 0.8185 (p) REVERT: 3D 134 SER cc_start: 0.8771 (m) cc_final: 0.8454 (p) REVERT: 3D 202 GLN cc_start: 0.8134 (OUTLIER) cc_final: 0.7836 (mp10) REVERT: 3D 337 SER cc_start: 0.7891 (t) cc_final: 0.7391 (m) REVERT: 3D 489 TYR cc_start: 0.8734 (t80) cc_final: 0.8409 (t80) REVERT: 3D 549 MET cc_start: 0.9174 (mtp) cc_final: 0.8477 (mtt) REVERT: 3D 598 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.8234 (tt0) REVERT: 3D 605 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7407 (mt-10) REVERT: 3D 615 ASN cc_start: 0.7901 (t0) cc_final: 0.7649 (t0) REVERT: 3E 98 THR cc_start: 0.8430 (p) cc_final: 0.8155 (p) REVERT: 3E 130 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7730 (m-30) REVERT: 3E 134 SER cc_start: 0.8723 (m) cc_final: 0.8395 (p) REVERT: 3E 598 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7874 (tt0) REVERT: 3E 633 ARG cc_start: 0.8027 (mtp180) cc_final: 0.7719 (mtm-85) REVERT: 3F 79 LEU cc_start: 0.8520 (OUTLIER) cc_final: 0.8259 (mp) REVERT: 3F 549 MET cc_start: 0.9165 (mtp) cc_final: 0.8611 (mtt) REVERT: 3F 605 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7384 (mp0) REVERT: 3F 623 MET cc_start: 0.8864 (ttp) cc_final: 0.8300 (ttp) REVERT: 3F 641 LYS cc_start: 0.8445 (OUTLIER) cc_final: 0.8191 (ptmt) REVERT: 3F 654 GLN cc_start: 0.8451 (mt0) cc_final: 0.8139 (mt0) REVERT: 4A 89 ASN cc_start: 0.7098 (t0) cc_final: 0.6850 (t0) REVERT: 4A 401 ILE cc_start: 0.8180 (tt) cc_final: 0.7931 (tt) REVERT: 4A 605 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7314 (mt-10) REVERT: 4A 654 GLN cc_start: 0.8298 (mt0) cc_final: 0.8080 (mt0) REVERT: 4B 154 LYS cc_start: 0.8697 (OUTLIER) cc_final: 0.8263 (mtpp) REVERT: 4B 344 ASP cc_start: 0.6764 (m-30) cc_final: 0.6487 (m-30) REVERT: 4B 598 GLU cc_start: 0.8463 (OUTLIER) cc_final: 0.8225 (tt0) REVERT: 4B 605 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7539 (mp0) REVERT: 4C 605 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7055 (mt-10) REVERT: 4D 89 ASN cc_start: 0.7069 (t0) cc_final: 0.6810 (t0) REVERT: 4D 605 GLU cc_start: 0.7665 (OUTLIER) cc_final: 0.7326 (mt-10) REVERT: 4E 154 LYS cc_start: 0.8695 (OUTLIER) cc_final: 0.8254 (mtpp) REVERT: 4E 344 ASP cc_start: 0.6803 (m-30) cc_final: 0.6547 (m-30) REVERT: 4E 598 GLU cc_start: 0.8463 (OUTLIER) cc_final: 0.8227 (tt0) REVERT: 4E 605 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7539 (mp0) REVERT: 4E 615 ASN cc_start: 0.8079 (t0) cc_final: 0.7823 (t0) REVERT: 4F 605 GLU cc_start: 0.7808 (OUTLIER) cc_final: 0.7024 (mt-10) REVERT: 5A 344 ASP cc_start: 0.6887 (m-30) cc_final: 0.6497 (m-30) REVERT: 5A 348 GLU cc_start: 0.6952 (tp30) cc_final: 0.6742 (tm-30) REVERT: 5A 483 PRO cc_start: 0.8069 (Cg_exo) cc_final: 0.7865 (Cg_endo) REVERT: 5A 595 MET cc_start: 0.8663 (tmm) cc_final: 0.8189 (tmm) REVERT: 5A 615 ASN cc_start: 0.8199 (t0) cc_final: 0.7992 (t0) REVERT: 5A 623 MET cc_start: 0.8948 (ttp) cc_final: 0.8411 (ttp) REVERT: 5A 641 LYS cc_start: 0.8476 (OUTLIER) cc_final: 0.8258 (ptmm) REVERT: 5B 249 ASP cc_start: 0.7993 (OUTLIER) cc_final: 0.7744 (m-30) REVERT: 5B 344 ASP cc_start: 0.6642 (m-30) cc_final: 0.6198 (m-30) REVERT: 5B 347 GLU cc_start: 0.6843 (mm-30) cc_final: 0.6629 (mt-10) REVERT: 5B 509 MET cc_start: 0.8914 (mmm) cc_final: 0.8518 (mmm) REVERT: 5B 595 MET cc_start: 0.8812 (tmm) cc_final: 0.8434 (tmm) REVERT: 5B 623 MET cc_start: 0.8947 (ttp) cc_final: 0.8648 (ttp) REVERT: 5C 344 ASP cc_start: 0.6482 (m-30) cc_final: 0.6082 (m-30) REVERT: 5C 347 GLU cc_start: 0.6928 (mm-30) cc_final: 0.6724 (mm-30) REVERT: 5C 595 MET cc_start: 0.8649 (tmm) cc_final: 0.8336 (tmm) REVERT: 5C 605 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7573 (mt-10) REVERT: 5C 623 MET cc_start: 0.8982 (ttp) cc_final: 0.8670 (ttp) REVERT: 5D 344 ASP cc_start: 0.6841 (m-30) cc_final: 0.6442 (m-30) REVERT: 5D 595 MET cc_start: 0.8674 (tmm) cc_final: 0.8196 (tmm) REVERT: 5D 615 ASN cc_start: 0.8235 (t0) cc_final: 0.8034 (t0) REVERT: 5D 623 MET cc_start: 0.8948 (ttp) cc_final: 0.8395 (ttp) REVERT: 5D 641 LYS cc_start: 0.8482 (OUTLIER) cc_final: 0.8260 (ptmm) REVERT: 5E 249 ASP cc_start: 0.7974 (OUTLIER) cc_final: 0.7756 (m-30) REVERT: 5E 344 ASP cc_start: 0.6603 (m-30) cc_final: 0.6135 (m-30) REVERT: 5E 347 GLU cc_start: 0.6839 (mm-30) cc_final: 0.6620 (mt-10) REVERT: 5E 371 SER cc_start: 0.7701 (t) cc_final: 0.7322 (m) REVERT: 5E 509 MET cc_start: 0.8889 (mmm) cc_final: 0.8516 (mmm) REVERT: 5E 595 MET cc_start: 0.8819 (tmm) cc_final: 0.8416 (tmm) REVERT: 5E 623 MET cc_start: 0.8944 (ttp) cc_final: 0.8655 (ttp) REVERT: 5F 344 ASP cc_start: 0.6553 (m-30) cc_final: 0.6134 (m-30) REVERT: 5F 595 MET cc_start: 0.8664 (tmm) cc_final: 0.8373 (tmm) REVERT: 5F 605 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7585 (mt-10) REVERT: 5F 623 MET cc_start: 0.8990 (ttp) cc_final: 0.8677 (ttp) outliers start: 205 outliers final: 69 residues processed: 1106 average time/residue: 1.6206 time to fit residues: 2435.9977 Evaluate side-chains 1023 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 921 time to evaluate : 7.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 57 SER Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 132 SER Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 598 GLU Chi-restraints excluded: chain 3C residue 57 SER Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 105 MET Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 132 SER Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 598 GLU Chi-restraints excluded: chain 3F residue 57 SER Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 105 MET Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 105 MET Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 135 GLU Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 57 SER Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 134 SER Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 494 LEU Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 134 SER Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 105 MET Chi-restraints excluded: chain 4D residue 135 GLU Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 57 SER Chi-restraints excluded: chain 4E residue 134 SER Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 494 LEU Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 134 SER Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 249 ASP Chi-restraints excluded: chain 5A residue 494 LEU Chi-restraints excluded: chain 5A residue 641 LYS Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 105 MET Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 494 LEU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 105 MET Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 254 GLN Chi-restraints excluded: chain 5F residue 605 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 590 optimal weight: 6.9990 chunk 329 optimal weight: 0.0170 chunk 884 optimal weight: 30.0000 chunk 723 optimal weight: 4.9990 chunk 293 optimal weight: 30.0000 chunk 1064 optimal weight: 9.9990 chunk 1149 optimal weight: 20.0000 chunk 947 optimal weight: 9.9990 chunk 1055 optimal weight: 9.9990 chunk 362 optimal weight: 0.0270 chunk 853 optimal weight: 20.0000 overall best weight: 4.4082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 93 ASN 3A 654 GLN 3B 93 ASN 3B 187 ASN 3C 187 ASN 3C 470 ASN 3D 93 ASN 3D 654 GLN 3E 93 ASN 3F 187 ASN 3F 470 ASN 4A 497 ASN 4B 202 GLN 4B 245 GLN 4C 378 ASN 4C 470 ASN 4C 644 HIS ** 4D 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4E 202 GLN 4E 245 GLN 4F 378 ASN ** 4F 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4F 644 HIS 5A 245 GLN 5C 245 GLN 5D 245 GLN 5F 245 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8441 moved from start: 0.2034 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 92880 Z= 0.249 Angle : 0.659 9.386 126504 Z= 0.364 Chirality : 0.047 0.180 14580 Planarity : 0.005 0.053 16596 Dihedral : 4.955 23.500 12600 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.09 % Allowed : 8.64 % Favored : 89.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.07), residues: 11736 helix: 0.46 (0.07), residues: 4716 sheet: 0.76 (0.13), residues: 1494 loop : -1.26 (0.08), residues: 5526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP5E 131 HIS 0.009 0.001 HIS5B 687 PHE 0.025 0.002 PHE5D 175 TYR 0.018 0.002 TYR4A 234 ARG 0.007 0.001 ARG3B 575 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1138 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 932 time to evaluate : 8.267 Fit side-chains REVERT: 3A 79 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8270 (mp) REVERT: 3A 98 THR cc_start: 0.8552 (p) cc_final: 0.8294 (p) REVERT: 3A 134 SER cc_start: 0.8775 (m) cc_final: 0.8447 (p) REVERT: 3A 202 GLN cc_start: 0.8202 (OUTLIER) cc_final: 0.7824 (mp10) REVERT: 3A 549 MET cc_start: 0.9143 (mtp) cc_final: 0.8507 (mtt) REVERT: 3A 598 GLU cc_start: 0.8567 (OUTLIER) cc_final: 0.8348 (tt0) REVERT: 3A 605 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7393 (mt-10) REVERT: 3B 79 LEU cc_start: 0.8668 (OUTLIER) cc_final: 0.8316 (mp) REVERT: 3B 98 THR cc_start: 0.8545 (p) cc_final: 0.8263 (p) REVERT: 3B 130 ASP cc_start: 0.8104 (OUTLIER) cc_final: 0.7828 (m-30) REVERT: 3B 134 SER cc_start: 0.8764 (m) cc_final: 0.8431 (p) REVERT: 3B 598 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7889 (tt0) REVERT: 3C 79 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8260 (mp) REVERT: 3C 549 MET cc_start: 0.9092 (mtp) cc_final: 0.8617 (mtt) REVERT: 3C 598 GLU cc_start: 0.8428 (OUTLIER) cc_final: 0.8154 (tt0) REVERT: 3C 605 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7198 (mt-10) REVERT: 3C 623 MET cc_start: 0.8904 (ttp) cc_final: 0.8183 (ttp) REVERT: 3C 625 GLU cc_start: 0.8332 (mt-10) cc_final: 0.8040 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8384 (OUTLIER) cc_final: 0.8155 (ptmt) REVERT: 3D 98 THR cc_start: 0.8548 (p) cc_final: 0.8292 (p) REVERT: 3D 134 SER cc_start: 0.8769 (m) cc_final: 0.8434 (p) REVERT: 3D 202 GLN cc_start: 0.8152 (OUTLIER) cc_final: 0.7819 (mp10) REVERT: 3D 549 MET cc_start: 0.9156 (mtp) cc_final: 0.8612 (mtt) REVERT: 3D 598 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8351 (tt0) REVERT: 3D 615 ASN cc_start: 0.7869 (t0) cc_final: 0.7655 (t0) REVERT: 3E 79 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8304 (mp) REVERT: 3E 98 THR cc_start: 0.8546 (p) cc_final: 0.8267 (p) REVERT: 3E 130 ASP cc_start: 0.8103 (OUTLIER) cc_final: 0.7827 (m-30) REVERT: 3E 134 SER cc_start: 0.8766 (m) cc_final: 0.8430 (p) REVERT: 3E 598 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7843 (tt0) REVERT: 3F 79 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8257 (mp) REVERT: 3F 549 MET cc_start: 0.9086 (mtp) cc_final: 0.8574 (mtt) REVERT: 3F 598 GLU cc_start: 0.8367 (OUTLIER) cc_final: 0.8115 (tt0) REVERT: 3F 605 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7078 (mt-10) REVERT: 3F 623 MET cc_start: 0.8913 (ttp) cc_final: 0.8207 (ttp) REVERT: 3F 641 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8158 (ptmt) REVERT: 4A 78 LYS cc_start: 0.8364 (OUTLIER) cc_final: 0.7842 (tppp) REVERT: 4A 89 ASN cc_start: 0.7051 (t0) cc_final: 0.6768 (t0) REVERT: 4A 472 LYS cc_start: 0.7609 (OUTLIER) cc_final: 0.7323 (ttmm) REVERT: 4A 605 GLU cc_start: 0.7733 (OUTLIER) cc_final: 0.7387 (mt-10) REVERT: 4B 154 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8235 (mtpp) REVERT: 4B 598 GLU cc_start: 0.8496 (OUTLIER) cc_final: 0.8218 (tt0) REVERT: 4B 605 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7512 (mp0) REVERT: 4B 621 ARG cc_start: 0.8401 (OUTLIER) cc_final: 0.7994 (ttt-90) REVERT: 4C 605 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7194 (mt-10) REVERT: 4D 89 ASN cc_start: 0.7035 (t0) cc_final: 0.6749 (t0) REVERT: 4D 98 THR cc_start: 0.8393 (p) cc_final: 0.8004 (t) REVERT: 4D 472 LYS cc_start: 0.7633 (OUTLIER) cc_final: 0.7362 (ttmm) REVERT: 4D 605 GLU cc_start: 0.7738 (OUTLIER) cc_final: 0.7381 (mt-10) REVERT: 4E 135 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7777 (mt-10) REVERT: 4E 154 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8231 (mtpp) REVERT: 4E 598 GLU cc_start: 0.8502 (OUTLIER) cc_final: 0.8246 (tt0) REVERT: 4E 605 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7510 (mp0) REVERT: 4E 621 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.8028 (ttt-90) REVERT: 4F 605 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7098 (mt-10) REVERT: 5A 96 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.7644 (tm-30) REVERT: 5A 344 ASP cc_start: 0.6732 (m-30) cc_final: 0.6314 (m-30) REVERT: 5A 595 MET cc_start: 0.8645 (tmm) cc_final: 0.8120 (tmm) REVERT: 5A 615 ASN cc_start: 0.8249 (t0) cc_final: 0.8034 (t0) REVERT: 5B 96 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7558 (tm-30) REVERT: 5B 249 ASP cc_start: 0.7984 (OUTLIER) cc_final: 0.7762 (m-30) REVERT: 5B 344 ASP cc_start: 0.6551 (m-30) cc_final: 0.6330 (m-30) REVERT: 5B 347 GLU cc_start: 0.6980 (mm-30) cc_final: 0.6746 (mt-10) REVERT: 5B 371 SER cc_start: 0.7512 (t) cc_final: 0.7148 (m) REVERT: 5B 494 LEU cc_start: 0.8956 (OUTLIER) cc_final: 0.8711 (tp) REVERT: 5B 595 MET cc_start: 0.8814 (tmm) cc_final: 0.8416 (tmm) REVERT: 5B 623 MET cc_start: 0.8909 (ttp) cc_final: 0.8664 (ttp) REVERT: 5C 344 ASP cc_start: 0.6438 (m-30) cc_final: 0.6022 (m-30) REVERT: 5C 595 MET cc_start: 0.8642 (tmm) cc_final: 0.8357 (tmm) REVERT: 5C 598 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7887 (tt0) REVERT: 5C 605 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.7577 (mt-10) REVERT: 5C 615 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.8043 (t0) REVERT: 5C 623 MET cc_start: 0.9018 (ttp) cc_final: 0.8697 (ttp) REVERT: 5D 96 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7644 (tm-30) REVERT: 5D 344 ASP cc_start: 0.6720 (m-30) cc_final: 0.6298 (m-30) REVERT: 5D 595 MET cc_start: 0.8655 (tmm) cc_final: 0.8122 (tmm) REVERT: 5D 615 ASN cc_start: 0.8272 (t0) cc_final: 0.8055 (t0) REVERT: 5D 641 LYS cc_start: 0.8487 (OUTLIER) cc_final: 0.8262 (ptmm) REVERT: 5E 96 GLU cc_start: 0.7933 (pt0) cc_final: 0.7600 (tm-30) REVERT: 5E 249 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7728 (m-30) REVERT: 5E 344 ASP cc_start: 0.6552 (m-30) cc_final: 0.6324 (m-30) REVERT: 5E 347 GLU cc_start: 0.7003 (mm-30) cc_final: 0.6765 (mt-10) REVERT: 5E 494 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8700 (tp) REVERT: 5E 595 MET cc_start: 0.8836 (tmm) cc_final: 0.8411 (tmm) REVERT: 5E 623 MET cc_start: 0.8920 (ttp) cc_final: 0.8675 (ttp) REVERT: 5F 344 ASP cc_start: 0.6468 (m-30) cc_final: 0.6072 (m-30) REVERT: 5F 595 MET cc_start: 0.8662 (tmm) cc_final: 0.8398 (tmm) REVERT: 5F 598 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7892 (tt0) REVERT: 5F 605 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7559 (mt-10) REVERT: 5F 623 MET cc_start: 0.9022 (ttp) cc_final: 0.8700 (ttp) REVERT: 5F 641 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8217 (ptpt) outliers start: 206 outliers final: 86 residues processed: 1021 average time/residue: 1.6720 time to fit residues: 2322.2375 Evaluate side-chains 1043 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 907 time to evaluate : 8.182 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 79 LEU Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 132 SER Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 349 ILE Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 132 SER Chi-restraints excluded: chain 3B residue 135 GLU Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 598 GLU Chi-restraints excluded: chain 3C residue 57 SER Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 334 SER Chi-restraints excluded: chain 3C residue 349 ILE Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 132 SER Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 349 ILE Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 132 SER Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 598 GLU Chi-restraints excluded: chain 3F residue 57 SER Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 334 SER Chi-restraints excluded: chain 3F residue 598 GLU Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 4A residue 78 LYS Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 135 GLU Chi-restraints excluded: chain 4A residue 472 LYS Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 57 SER Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 134 SER Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 254 GLN Chi-restraints excluded: chain 4B residue 494 LEU Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 57 SER Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 134 SER Chi-restraints excluded: chain 4C residue 135 GLU Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 249 ASP Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 135 GLU Chi-restraints excluded: chain 4D residue 472 LYS Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 57 SER Chi-restraints excluded: chain 4E residue 134 SER Chi-restraints excluded: chain 4E residue 135 GLU Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 494 LEU Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 57 SER Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 135 GLU Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 249 ASP Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 96 GLU Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 249 ASP Chi-restraints excluded: chain 5A residue 494 LEU Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 96 GLU Chi-restraints excluded: chain 5B residue 105 MET Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 494 LEU Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 629 ILE Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 96 GLU Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 494 LEU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 494 LEU Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 629 ILE Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 254 GLN Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 641 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 1051 optimal weight: 10.0000 chunk 800 optimal weight: 6.9990 chunk 552 optimal weight: 20.0000 chunk 117 optimal weight: 10.0000 chunk 507 optimal weight: 6.9990 chunk 714 optimal weight: 2.9990 chunk 1068 optimal weight: 0.0370 chunk 1130 optimal weight: 8.9990 chunk 558 optimal weight: 20.0000 chunk 1012 optimal weight: 20.0000 chunk 304 optimal weight: 20.0000 overall best weight: 5.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 654 GLN 3B 93 ASN 3C 470 ASN 3D 93 ASN 3D 470 ASN 3D 654 GLN 3E 93 ASN 3E 187 ASN 3F 470 ASN 4A 245 GLN 4B 202 GLN 4C 245 GLN ** 4D 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4E 202 GLN 4F 245 GLN ** 4F 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8452 moved from start: 0.2288 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 92880 Z= 0.277 Angle : 0.691 10.078 126504 Z= 0.382 Chirality : 0.048 0.194 14580 Planarity : 0.005 0.056 16596 Dihedral : 5.016 24.594 12600 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 2.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 2.45 % Allowed : 9.24 % Favored : 88.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.08), residues: 11736 helix: 0.95 (0.07), residues: 4734 sheet: 0.79 (0.13), residues: 1494 loop : -1.26 (0.08), residues: 5508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP5C 131 HIS 0.007 0.002 HIS5A 687 PHE 0.028 0.003 PHE3B 37 TYR 0.023 0.003 TYR3B 179 ARG 0.008 0.001 ARG4A 575 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1181 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 940 time to evaluate : 8.711 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 3A 98 THR cc_start: 0.8517 (p) cc_final: 0.8268 (p) REVERT: 3A 202 GLN cc_start: 0.8206 (OUTLIER) cc_final: 0.7810 (mp10) REVERT: 3A 489 TYR cc_start: 0.8756 (t80) cc_final: 0.8474 (t80) REVERT: 3A 549 MET cc_start: 0.9114 (mtp) cc_final: 0.8495 (mtt) REVERT: 3A 598 GLU cc_start: 0.8565 (OUTLIER) cc_final: 0.8341 (tt0) REVERT: 3A 605 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7381 (mt-10) REVERT: 3A 615 ASN cc_start: 0.7913 (OUTLIER) cc_final: 0.7700 (t0) REVERT: 3B 79 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8354 (mp) REVERT: 3B 98 THR cc_start: 0.8582 (p) cc_final: 0.8279 (p) REVERT: 3B 130 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7874 (m-30) REVERT: 3B 134 SER cc_start: 0.8847 (m) cc_final: 0.8516 (p) REVERT: 3B 598 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7897 (tt0) REVERT: 3C 79 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.8265 (mp) REVERT: 3C 598 GLU cc_start: 0.8437 (OUTLIER) cc_final: 0.8161 (tt0) REVERT: 3C 605 GLU cc_start: 0.7794 (OUTLIER) cc_final: 0.7064 (mt-10) REVERT: 3C 623 MET cc_start: 0.8895 (ttp) cc_final: 0.8208 (ttp) REVERT: 3C 625 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8028 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8407 (OUTLIER) cc_final: 0.8113 (ptmt) REVERT: 3C 669 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7775 (mt-10) REVERT: 3D 98 THR cc_start: 0.8610 (p) cc_final: 0.8286 (p) REVERT: 3D 146 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7881 (mm-30) REVERT: 3D 202 GLN cc_start: 0.8182 (OUTLIER) cc_final: 0.7809 (mp10) REVERT: 3D 489 TYR cc_start: 0.8748 (t80) cc_final: 0.8453 (t80) REVERT: 3D 549 MET cc_start: 0.9117 (mtp) cc_final: 0.8483 (mtt) REVERT: 3D 598 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.8348 (tt0) REVERT: 3D 605 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7343 (mt-10) REVERT: 3E 79 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8328 (mp) REVERT: 3E 98 THR cc_start: 0.8587 (p) cc_final: 0.8282 (p) REVERT: 3E 130 ASP cc_start: 0.8147 (OUTLIER) cc_final: 0.7873 (m-30) REVERT: 3E 598 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7870 (tt0) REVERT: 3F 79 LEU cc_start: 0.8662 (OUTLIER) cc_final: 0.8265 (mp) REVERT: 3F 598 GLU cc_start: 0.8448 (OUTLIER) cc_final: 0.8166 (tt0) REVERT: 3F 605 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7087 (mt-10) REVERT: 3F 623 MET cc_start: 0.8900 (ttp) cc_final: 0.8230 (ttp) REVERT: 3F 641 LYS cc_start: 0.8358 (OUTLIER) cc_final: 0.8087 (ptmt) REVERT: 3F 669 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7819 (mt-10) REVERT: 4A 78 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.7977 (tppp) REVERT: 4A 89 ASN cc_start: 0.7096 (t0) cc_final: 0.6819 (t0) REVERT: 4A 98 THR cc_start: 0.8439 (p) cc_final: 0.8051 (t) REVERT: 4A 154 LYS cc_start: 0.8792 (OUTLIER) cc_final: 0.8286 (mtpp) REVERT: 4A 477 LEU cc_start: 0.8529 (mt) cc_final: 0.8314 (mt) REVERT: 4A 585 ARG cc_start: 0.8889 (OUTLIER) cc_final: 0.8158 (ptp-110) REVERT: 4A 605 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7385 (mt-10) REVERT: 4B 154 LYS cc_start: 0.8741 (OUTLIER) cc_final: 0.8222 (mtpp) REVERT: 4B 585 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8494 (ptp-170) REVERT: 4B 598 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8220 (tt0) REVERT: 4B 605 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7519 (mp0) REVERT: 4B 621 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.8009 (ttt-90) REVERT: 4C 61 ASP cc_start: 0.8085 (m-30) cc_final: 0.7643 (m-30) REVERT: 4C 605 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7189 (mt-10) REVERT: 4D 78 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.7832 (tppp) REVERT: 4D 89 ASN cc_start: 0.7096 (t0) cc_final: 0.6820 (t0) REVERT: 4D 98 THR cc_start: 0.8462 (p) cc_final: 0.8069 (t) REVERT: 4D 154 LYS cc_start: 0.8787 (OUTLIER) cc_final: 0.8280 (mtpp) REVERT: 4D 477 LEU cc_start: 0.8556 (mt) cc_final: 0.8330 (mt) REVERT: 4D 585 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8169 (ptp-110) REVERT: 4D 605 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7382 (mt-10) REVERT: 4E 78 LYS cc_start: 0.8224 (tttt) cc_final: 0.7957 (ttpt) REVERT: 4E 154 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8230 (mtpp) REVERT: 4E 585 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8492 (ptp-170) REVERT: 4E 598 GLU cc_start: 0.8508 (OUTLIER) cc_final: 0.8236 (tt0) REVERT: 4E 605 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7524 (mp0) REVERT: 4E 621 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.8022 (ttt-90) REVERT: 4F 61 ASP cc_start: 0.8089 (m-30) cc_final: 0.7644 (m-30) REVERT: 4F 605 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7149 (mt-10) REVERT: 5A 96 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7661 (tm-30) REVERT: 5A 344 ASP cc_start: 0.6726 (m-30) cc_final: 0.6315 (m-30) REVERT: 5A 347 GLU cc_start: 0.7096 (mm-30) cc_final: 0.6356 (mm-30) REVERT: 5A 595 MET cc_start: 0.8651 (tmm) cc_final: 0.8114 (tmm) REVERT: 5A 615 ASN cc_start: 0.8266 (t0) cc_final: 0.8039 (t0) REVERT: 5B 96 GLU cc_start: 0.7940 (OUTLIER) cc_final: 0.7729 (tt0) REVERT: 5B 249 ASP cc_start: 0.7855 (OUTLIER) cc_final: 0.7624 (m-30) REVERT: 5B 344 ASP cc_start: 0.6495 (m-30) cc_final: 0.6291 (m-30) REVERT: 5B 371 SER cc_start: 0.7513 (t) cc_final: 0.7122 (m) REVERT: 5B 595 MET cc_start: 0.8822 (tmm) cc_final: 0.8415 (tmm) REVERT: 5B 598 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.8220 (tt0) REVERT: 5B 623 MET cc_start: 0.8903 (ttp) cc_final: 0.8595 (ttp) REVERT: 5C 344 ASP cc_start: 0.6326 (m-30) cc_final: 0.5948 (m-30) REVERT: 5C 595 MET cc_start: 0.8620 (tmm) cc_final: 0.8269 (tmm) REVERT: 5C 598 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7894 (tt0) REVERT: 5C 605 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7577 (mp0) REVERT: 5C 615 ASN cc_start: 0.8255 (OUTLIER) cc_final: 0.8033 (t0) REVERT: 5C 623 MET cc_start: 0.9014 (ttp) cc_final: 0.8644 (ttp) REVERT: 5D 344 ASP cc_start: 0.6712 (m-30) cc_final: 0.6295 (m-30) REVERT: 5D 347 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6350 (mm-30) REVERT: 5D 595 MET cc_start: 0.8662 (tmm) cc_final: 0.8117 (tmm) REVERT: 5D 615 ASN cc_start: 0.8285 (t0) cc_final: 0.8059 (t0) REVERT: 5D 641 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.8224 (ptmm) REVERT: 5E 41 LYS cc_start: 0.7877 (mtpt) cc_final: 0.7567 (mmtt) REVERT: 5E 249 ASP cc_start: 0.7866 (OUTLIER) cc_final: 0.7649 (m-30) REVERT: 5E 344 ASP cc_start: 0.6492 (m-30) cc_final: 0.6287 (m-30) REVERT: 5E 347 GLU cc_start: 0.6959 (mm-30) cc_final: 0.6757 (mt-10) REVERT: 5E 371 SER cc_start: 0.7544 (t) cc_final: 0.7246 (m) REVERT: 5E 494 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8715 (tp) REVERT: 5E 595 MET cc_start: 0.8842 (tmm) cc_final: 0.8407 (tmm) REVERT: 5E 598 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.8218 (tt0) REVERT: 5E 623 MET cc_start: 0.8913 (ttp) cc_final: 0.8607 (ttp) REVERT: 5F 344 ASP cc_start: 0.6343 (m-30) cc_final: 0.5942 (m-30) REVERT: 5F 347 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6846 (mt-10) REVERT: 5F 595 MET cc_start: 0.8635 (tmm) cc_final: 0.8325 (tmm) REVERT: 5F 598 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7899 (tt0) REVERT: 5F 605 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7580 (mp0) REVERT: 5F 623 MET cc_start: 0.9016 (ttp) cc_final: 0.8647 (ttp) REVERT: 5F 641 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.8190 (ptpt) outliers start: 241 outliers final: 108 residues processed: 1059 average time/residue: 1.6630 time to fit residues: 2382.9122 Evaluate side-chains 1075 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 912 time to evaluate : 7.913 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 132 SER Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 334 SER Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3A residue 615 ASN Chi-restraints excluded: chain 3A residue 649 LYS Chi-restraints excluded: chain 3A residue 666 MET Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 132 SER Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 598 GLU Chi-restraints excluded: chain 3C residue 57 SER Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 154 LYS Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 334 SER Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 78 LYS Chi-restraints excluded: chain 3D residue 105 MET Chi-restraints excluded: chain 3D residue 132 SER Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 334 SER Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3D residue 666 MET Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 132 SER Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 334 SER Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 598 GLU Chi-restraints excluded: chain 3F residue 57 SER Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 154 LYS Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 334 SER Chi-restraints excluded: chain 3F residue 598 GLU Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 4A residue 57 SER Chi-restraints excluded: chain 4A residue 61 ASP Chi-restraints excluded: chain 4A residue 78 LYS Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 135 GLU Chi-restraints excluded: chain 4A residue 154 LYS Chi-restraints excluded: chain 4A residue 481 ILE Chi-restraints excluded: chain 4A residue 585 ARG Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 57 SER Chi-restraints excluded: chain 4B residue 61 ASP Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 134 SER Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 585 ARG Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 57 SER Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 134 SER Chi-restraints excluded: chain 4C residue 135 GLU Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 249 ASP Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 57 SER Chi-restraints excluded: chain 4D residue 61 ASP Chi-restraints excluded: chain 4D residue 78 LYS Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 135 GLU Chi-restraints excluded: chain 4D residue 154 LYS Chi-restraints excluded: chain 4D residue 481 ILE Chi-restraints excluded: chain 4D residue 585 ARG Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 80 THR Chi-restraints excluded: chain 4E residue 134 SER Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 585 ARG Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 57 SER Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 134 SER Chi-restraints excluded: chain 4F residue 135 GLU Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 249 ASP Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 96 GLU Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 494 LEU Chi-restraints excluded: chain 5B residue 20 SER Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 96 GLU Chi-restraints excluded: chain 5B residue 105 MET Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 254 GLN Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 585 ARG Chi-restraints excluded: chain 5B residue 598 GLU Chi-restraints excluded: chain 5B residue 629 ILE Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 506 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5C residue 629 ILE Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 494 LEU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 20 SER Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 254 GLN Chi-restraints excluded: chain 5E residue 494 LEU Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 585 ARG Chi-restraints excluded: chain 5E residue 598 GLU Chi-restraints excluded: chain 5E residue 629 ILE Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 506 SER Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 629 ILE Chi-restraints excluded: chain 5F residue 641 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 941 optimal weight: 20.0000 chunk 641 optimal weight: 9.9990 chunk 16 optimal weight: 8.9990 chunk 842 optimal weight: 3.9990 chunk 466 optimal weight: 8.9990 chunk 965 optimal weight: 10.0000 chunk 781 optimal weight: 7.9990 chunk 1 optimal weight: 20.0000 chunk 577 optimal weight: 7.9990 chunk 1015 optimal weight: 50.0000 chunk 285 optimal weight: 9.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 470 ASN 3A 654 GLN 3B 93 ASN 3B 350 ASN 3B 470 ASN 3C 350 ASN 3C 470 ASN 3D 93 ASN 3D 654 GLN 3E 93 ASN 3E 470 ASN 3F 350 ASN 3F 470 ASN 4B 202 GLN 4D 245 GLN ** 4D 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4E 202 GLN ** 4F 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 245 GLN 5B 582 ASN 5E 245 GLN 5E 582 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8477 moved from start: 0.2452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.060 92880 Z= 0.378 Angle : 0.807 12.047 126504 Z= 0.448 Chirality : 0.053 0.232 14580 Planarity : 0.006 0.074 16596 Dihedral : 5.299 24.994 12600 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 3.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.42 % Favored : 96.58 % Rotamer: Outliers : 2.79 % Allowed : 9.79 % Favored : 87.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.24 (0.07), residues: 11736 helix: 0.96 (0.07), residues: 4734 sheet: 0.83 (0.14), residues: 1314 loop : -1.40 (0.08), residues: 5688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.004 TRP4F 523 HIS 0.008 0.002 HIS5B 687 PHE 0.036 0.003 PHE3E 37 TYR 0.030 0.003 TYR3E 179 ARG 0.014 0.001 ARG5D 585 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1194 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 275 poor density : 919 time to evaluate : 7.962 Fit side-chains REVERT: 3A 98 THR cc_start: 0.8600 (p) cc_final: 0.8356 (p) REVERT: 3A 202 GLN cc_start: 0.8259 (OUTLIER) cc_final: 0.7832 (mp10) REVERT: 3A 489 TYR cc_start: 0.8762 (t80) cc_final: 0.8496 (t80) REVERT: 3A 549 MET cc_start: 0.9126 (mtp) cc_final: 0.8570 (mtt) REVERT: 3A 598 GLU cc_start: 0.8564 (OUTLIER) cc_final: 0.8331 (tt0) REVERT: 3A 605 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7362 (mt-10) REVERT: 3B 79 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8391 (mp) REVERT: 3B 98 THR cc_start: 0.8630 (p) cc_final: 0.8313 (p) REVERT: 3B 130 ASP cc_start: 0.8253 (OUTLIER) cc_final: 0.7969 (m-30) REVERT: 3B 605 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7348 (mt-10) REVERT: 3B 666 MET cc_start: 0.9050 (OUTLIER) cc_final: 0.8802 (ttm) REVERT: 3C 79 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8296 (mp) REVERT: 3C 598 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.8162 (tt0) REVERT: 3C 605 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7361 (mp0) REVERT: 3C 623 MET cc_start: 0.8885 (ttp) cc_final: 0.8199 (ttp) REVERT: 3C 625 GLU cc_start: 0.8333 (mt-10) cc_final: 0.8043 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8463 (OUTLIER) cc_final: 0.8225 (ptmt) REVERT: 3C 669 GLU cc_start: 0.8097 (mt-10) cc_final: 0.7824 (mt-10) REVERT: 3D 146 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7922 (mm-30) REVERT: 3D 202 GLN cc_start: 0.8213 (OUTLIER) cc_final: 0.7830 (mp10) REVERT: 3D 380 ASP cc_start: 0.5683 (OUTLIER) cc_final: 0.4638 (p0) REVERT: 3D 489 TYR cc_start: 0.8754 (t80) cc_final: 0.8479 (t80) REVERT: 3D 549 MET cc_start: 0.9135 (mtp) cc_final: 0.8560 (mtt) REVERT: 3D 598 GLU cc_start: 0.8573 (OUTLIER) cc_final: 0.8335 (tt0) REVERT: 3D 605 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7303 (mt-10) REVERT: 3E 79 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8406 (mp) REVERT: 3E 98 THR cc_start: 0.8637 (p) cc_final: 0.8319 (p) REVERT: 3E 130 ASP cc_start: 0.8233 (OUTLIER) cc_final: 0.7943 (m-30) REVERT: 3E 263 ILE cc_start: 0.7017 (OUTLIER) cc_final: 0.6604 (mm) REVERT: 3E 605 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7336 (mt-10) REVERT: 3F 79 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.8291 (mp) REVERT: 3F 598 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.8156 (tt0) REVERT: 3F 605 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7386 (mp0) REVERT: 3F 623 MET cc_start: 0.8891 (ttp) cc_final: 0.8219 (ttp) REVERT: 3F 641 LYS cc_start: 0.8450 (OUTLIER) cc_final: 0.8222 (ptmt) REVERT: 3F 666 MET cc_start: 0.8980 (OUTLIER) cc_final: 0.8777 (ttm) REVERT: 3F 669 GLU cc_start: 0.8090 (mt-10) cc_final: 0.7840 (mt-10) REVERT: 4A 78 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.7986 (tppp) REVERT: 4A 89 ASN cc_start: 0.7172 (t0) cc_final: 0.6872 (t0) REVERT: 4A 98 THR cc_start: 0.8449 (p) cc_final: 0.8066 (t) REVERT: 4A 154 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.8295 (mtpp) REVERT: 4A 477 LEU cc_start: 0.8598 (mt) cc_final: 0.8367 (mt) REVERT: 4A 585 ARG cc_start: 0.9013 (OUTLIER) cc_final: 0.8269 (ptp-170) REVERT: 4A 605 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7420 (mt-10) REVERT: 4B 146 GLU cc_start: 0.7937 (OUTLIER) cc_final: 0.7676 (mm-30) REVERT: 4B 154 LYS cc_start: 0.8794 (OUTLIER) cc_final: 0.8226 (mtpp) REVERT: 4B 598 GLU cc_start: 0.8501 (OUTLIER) cc_final: 0.8224 (tt0) REVERT: 4B 605 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7579 (mp0) REVERT: 4B 621 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.8014 (ttt-90) REVERT: 4C 61 ASP cc_start: 0.8148 (m-30) cc_final: 0.7744 (m-30) REVERT: 4C 78 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7871 (tptt) REVERT: 4C 146 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7552 (mm-30) REVERT: 4C 605 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7547 (mp0) REVERT: 4D 78 LYS cc_start: 0.8589 (OUTLIER) cc_final: 0.7989 (tppp) REVERT: 4D 89 ASN cc_start: 0.7172 (t0) cc_final: 0.6870 (t0) REVERT: 4D 98 THR cc_start: 0.8475 (p) cc_final: 0.8074 (t) REVERT: 4D 154 LYS cc_start: 0.8798 (OUTLIER) cc_final: 0.8289 (mtpp) REVERT: 4D 477 LEU cc_start: 0.8594 (mt) cc_final: 0.8366 (mt) REVERT: 4D 585 ARG cc_start: 0.9016 (OUTLIER) cc_final: 0.8276 (ptp-170) REVERT: 4D 605 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.7455 (mt-10) REVERT: 4E 146 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7680 (mm-30) REVERT: 4E 154 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.8228 (mtpp) REVERT: 4E 476 ARG cc_start: 0.8447 (OUTLIER) cc_final: 0.7888 (mtt90) REVERT: 4E 598 GLU cc_start: 0.8507 (OUTLIER) cc_final: 0.8248 (tt0) REVERT: 4E 605 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7572 (mp0) REVERT: 4E 621 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.8029 (ttt-90) REVERT: 4F 61 ASP cc_start: 0.8152 (m-30) cc_final: 0.7746 (m-30) REVERT: 4F 78 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7898 (tptt) REVERT: 4F 146 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7550 (mm-30) REVERT: 4F 605 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7497 (mp0) REVERT: 5A 16 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.8276 (mttt) REVERT: 5A 344 ASP cc_start: 0.6749 (m-30) cc_final: 0.6330 (m-30) REVERT: 5A 347 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6265 (mm-30) REVERT: 5A 595 MET cc_start: 0.8696 (tmm) cc_final: 0.8287 (tmm) REVERT: 5A 615 ASN cc_start: 0.8367 (t0) cc_final: 0.8142 (t0) REVERT: 5B 249 ASP cc_start: 0.8052 (OUTLIER) cc_final: 0.7834 (m-30) REVERT: 5B 371 SER cc_start: 0.7589 (t) cc_final: 0.7197 (m) REVERT: 5B 595 MET cc_start: 0.8841 (tmm) cc_final: 0.8399 (tmm) REVERT: 5B 598 GLU cc_start: 0.8449 (OUTLIER) cc_final: 0.8232 (tt0) REVERT: 5B 623 MET cc_start: 0.8929 (ttp) cc_final: 0.8671 (ttp) REVERT: 5B 649 LYS cc_start: 0.8807 (OUTLIER) cc_final: 0.8590 (mtpt) REVERT: 5C 344 ASP cc_start: 0.6378 (m-30) cc_final: 0.5990 (m-30) REVERT: 5C 595 MET cc_start: 0.8591 (tmm) cc_final: 0.8311 (tmm) REVERT: 5C 598 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7901 (tt0) REVERT: 5C 605 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7599 (mp0) REVERT: 5C 615 ASN cc_start: 0.8380 (OUTLIER) cc_final: 0.8167 (t0) REVERT: 5D 16 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.8278 (mttt) REVERT: 5D 344 ASP cc_start: 0.6738 (m-30) cc_final: 0.6321 (m-30) REVERT: 5D 347 GLU cc_start: 0.7027 (mm-30) cc_final: 0.6257 (mm-30) REVERT: 5D 595 MET cc_start: 0.8699 (tmm) cc_final: 0.8270 (tmm) REVERT: 5D 615 ASN cc_start: 0.8381 (t0) cc_final: 0.8154 (t0) REVERT: 5D 641 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8213 (ptmm) REVERT: 5E 41 LYS cc_start: 0.8084 (mtpt) cc_final: 0.7783 (mmtt) REVERT: 5E 249 ASP cc_start: 0.8049 (OUTLIER) cc_final: 0.7845 (m-30) REVERT: 5E 344 ASP cc_start: 0.6498 (m-30) cc_final: 0.6268 (m-30) REVERT: 5E 371 SER cc_start: 0.7569 (t) cc_final: 0.7302 (m) REVERT: 5E 494 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8690 (tp) REVERT: 5E 595 MET cc_start: 0.8859 (tmm) cc_final: 0.8374 (tmm) REVERT: 5E 598 GLU cc_start: 0.8458 (OUTLIER) cc_final: 0.8233 (tt0) REVERT: 5E 623 MET cc_start: 0.8933 (ttp) cc_final: 0.8684 (ttp) REVERT: 5E 649 LYS cc_start: 0.8778 (OUTLIER) cc_final: 0.8566 (mtpt) REVERT: 5E 660 ASP cc_start: 0.8208 (m-30) cc_final: 0.7988 (m-30) REVERT: 5F 45 ASP cc_start: 0.7913 (t0) cc_final: 0.7687 (t0) REVERT: 5F 344 ASP cc_start: 0.6463 (m-30) cc_final: 0.6047 (m-30) REVERT: 5F 595 MET cc_start: 0.8614 (tmm) cc_final: 0.8339 (tmm) REVERT: 5F 598 GLU cc_start: 0.8289 (OUTLIER) cc_final: 0.7913 (tt0) REVERT: 5F 605 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.7594 (mp0) REVERT: 5F 615 ASN cc_start: 0.8361 (OUTLIER) cc_final: 0.8151 (t0) REVERT: 5F 641 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.8220 (ptpt) outliers start: 275 outliers final: 135 residues processed: 1071 average time/residue: 1.6459 time to fit residues: 2383.5815 Evaluate side-chains 1109 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 908 time to evaluate : 7.930 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 82 THR Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 132 SER Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 334 SER Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3A residue 649 LYS Chi-restraints excluded: chain 3A residue 666 MET Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 132 SER Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 420 ASN Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 605 GLU Chi-restraints excluded: chain 3B residue 666 MET Chi-restraints excluded: chain 3C residue 57 SER Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 154 LYS Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 334 SER Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 40 THR Chi-restraints excluded: chain 3D residue 41 LYS Chi-restraints excluded: chain 3D residue 78 LYS Chi-restraints excluded: chain 3D residue 82 THR Chi-restraints excluded: chain 3D residue 105 MET Chi-restraints excluded: chain 3D residue 132 SER Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 334 SER Chi-restraints excluded: chain 3D residue 380 ASP Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3D residue 666 MET Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 132 SER Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 263 ILE Chi-restraints excluded: chain 3E residue 334 SER Chi-restraints excluded: chain 3E residue 420 ASN Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 605 GLU Chi-restraints excluded: chain 3F residue 57 SER Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 154 LYS Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 334 SER Chi-restraints excluded: chain 3F residue 598 GLU Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 3F residue 666 MET Chi-restraints excluded: chain 4A residue 57 SER Chi-restraints excluded: chain 4A residue 78 LYS Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 82 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 135 GLU Chi-restraints excluded: chain 4A residue 154 LYS Chi-restraints excluded: chain 4A residue 472 LYS Chi-restraints excluded: chain 4A residue 481 ILE Chi-restraints excluded: chain 4A residue 585 ARG Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 61 ASP Chi-restraints excluded: chain 4B residue 80 THR Chi-restraints excluded: chain 4B residue 82 THR Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 134 SER Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 146 GLU Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 481 ILE Chi-restraints excluded: chain 4B residue 585 ARG Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 78 LYS Chi-restraints excluded: chain 4C residue 82 THR Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 134 SER Chi-restraints excluded: chain 4C residue 135 GLU Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 146 GLU Chi-restraints excluded: chain 4C residue 249 ASP Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 57 SER Chi-restraints excluded: chain 4D residue 78 LYS Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 82 THR Chi-restraints excluded: chain 4D residue 135 GLU Chi-restraints excluded: chain 4D residue 154 LYS Chi-restraints excluded: chain 4D residue 472 LYS Chi-restraints excluded: chain 4D residue 481 ILE Chi-restraints excluded: chain 4D residue 585 ARG Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 61 ASP Chi-restraints excluded: chain 4E residue 80 THR Chi-restraints excluded: chain 4E residue 82 THR Chi-restraints excluded: chain 4E residue 134 SER Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 146 GLU Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 476 ARG Chi-restraints excluded: chain 4E residue 481 ILE Chi-restraints excluded: chain 4E residue 585 ARG Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 78 LYS Chi-restraints excluded: chain 4F residue 82 THR Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 134 SER Chi-restraints excluded: chain 4F residue 135 GLU Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 146 GLU Chi-restraints excluded: chain 4F residue 249 ASP Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 16 LYS Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 82 THR Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 420 ASN Chi-restraints excluded: chain 5A residue 494 LEU Chi-restraints excluded: chain 5B residue 20 SER Chi-restraints excluded: chain 5B residue 43 SER Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 82 THR Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 585 ARG Chi-restraints excluded: chain 5B residue 598 GLU Chi-restraints excluded: chain 5B residue 629 ILE Chi-restraints excluded: chain 5B residue 641 LYS Chi-restraints excluded: chain 5B residue 649 LYS Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 249 ASP Chi-restraints excluded: chain 5C residue 420 ASN Chi-restraints excluded: chain 5C residue 506 SER Chi-restraints excluded: chain 5C residue 563 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5C residue 629 ILE Chi-restraints excluded: chain 5D residue 16 LYS Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 82 THR Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 420 ASN Chi-restraints excluded: chain 5D residue 494 LEU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 20 SER Chi-restraints excluded: chain 5E residue 43 SER Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 82 THR Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 494 LEU Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 585 ARG Chi-restraints excluded: chain 5E residue 598 GLU Chi-restraints excluded: chain 5E residue 629 ILE Chi-restraints excluded: chain 5E residue 649 LYS Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 249 ASP Chi-restraints excluded: chain 5F residue 420 ASN Chi-restraints excluded: chain 5F residue 506 SER Chi-restraints excluded: chain 5F residue 563 SER Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 615 ASN Chi-restraints excluded: chain 5F residue 629 ILE Chi-restraints excluded: chain 5F residue 641 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 380 optimal weight: 9.9990 chunk 1018 optimal weight: 8.9990 chunk 223 optimal weight: 30.0000 chunk 663 optimal weight: 9.9990 chunk 279 optimal weight: 9.9990 chunk 1132 optimal weight: 4.9990 chunk 939 optimal weight: 20.0000 chunk 524 optimal weight: 6.9990 chunk 94 optimal weight: 8.9990 chunk 374 optimal weight: 5.9990 chunk 594 optimal weight: 5.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 654 GLN 3B 93 ASN 3C 470 ASN 3D 654 GLN 3E 93 ASN 3E 274 ASN 3E 350 ASN 3F 470 ASN 4B 202 GLN ** 4D 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4E 202 GLN ** 4F 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 187 ASN 5E 187 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 92880 Z= 0.332 Angle : 0.745 10.608 126504 Z= 0.414 Chirality : 0.051 0.208 14580 Planarity : 0.006 0.062 16596 Dihedral : 5.215 25.146 12600 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 2.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 2.72 % Allowed : 10.41 % Favored : 86.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.08), residues: 11736 helix: 1.10 (0.07), residues: 4734 sheet: 0.85 (0.14), residues: 1314 loop : -1.40 (0.08), residues: 5688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP4F 523 HIS 0.008 0.002 HIS5E 687 PHE 0.032 0.003 PHE3B 37 TYR 0.023 0.003 TYR4A 234 ARG 0.011 0.001 ARG3A 585 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1199 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 931 time to evaluate : 7.981 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 3A 79 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8258 (mp) REVERT: 3A 202 GLN cc_start: 0.8227 (OUTLIER) cc_final: 0.7806 (mp10) REVERT: 3A 380 ASP cc_start: 0.5639 (OUTLIER) cc_final: 0.4911 (p0) REVERT: 3A 489 TYR cc_start: 0.8750 (t80) cc_final: 0.8458 (t80) REVERT: 3A 549 MET cc_start: 0.9074 (mtp) cc_final: 0.8633 (mtt) REVERT: 3A 598 GLU cc_start: 0.8567 (OUTLIER) cc_final: 0.8338 (tt0) REVERT: 3A 605 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7340 (mt-10) REVERT: 3A 615 ASN cc_start: 0.7976 (t0) cc_final: 0.7763 (t0) REVERT: 3B 79 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8378 (mp) REVERT: 3B 98 THR cc_start: 0.8715 (p) cc_final: 0.8317 (p) REVERT: 3B 130 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7899 (m-30) REVERT: 3B 605 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7418 (mt-10) REVERT: 3C 79 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8298 (mp) REVERT: 3C 598 GLU cc_start: 0.8464 (OUTLIER) cc_final: 0.8171 (tt0) REVERT: 3C 605 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7036 (mt-10) REVERT: 3C 623 MET cc_start: 0.8883 (ttp) cc_final: 0.8204 (ttp) REVERT: 3C 625 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8026 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.8131 (ptmt) REVERT: 3C 669 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7778 (mt-10) REVERT: 3D 146 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7891 (mm-30) REVERT: 3D 202 GLN cc_start: 0.8205 (OUTLIER) cc_final: 0.7820 (mp10) REVERT: 3D 549 MET cc_start: 0.9082 (mtp) cc_final: 0.8622 (mtt) REVERT: 3D 598 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8341 (tt0) REVERT: 3D 605 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7250 (mt-10) REVERT: 3E 79 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8383 (mp) REVERT: 3E 130 ASP cc_start: 0.8229 (OUTLIER) cc_final: 0.7943 (m-30) REVERT: 3E 263 ILE cc_start: 0.7082 (OUTLIER) cc_final: 0.6674 (mm) REVERT: 3E 598 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.7883 (tt0) REVERT: 3E 605 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7401 (mt-10) REVERT: 3F 79 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8297 (mp) REVERT: 3F 605 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7107 (mt-10) REVERT: 3F 623 MET cc_start: 0.8892 (ttp) cc_final: 0.8233 (ttp) REVERT: 3F 641 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8169 (ptmt) REVERT: 3F 669 GLU cc_start: 0.8087 (mt-10) cc_final: 0.7785 (mt-10) REVERT: 4A 78 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.7897 (tppp) REVERT: 4A 98 THR cc_start: 0.8458 (p) cc_final: 0.8073 (t) REVERT: 4A 154 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8299 (mtpp) REVERT: 4A 347 GLU cc_start: 0.7035 (mm-30) cc_final: 0.6829 (mm-30) REVERT: 4A 477 LEU cc_start: 0.8585 (mt) cc_final: 0.8342 (mt) REVERT: 4A 585 ARG cc_start: 0.8935 (OUTLIER) cc_final: 0.8208 (ptp-170) REVERT: 4A 605 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.7420 (mt-10) REVERT: 4A 689 MET cc_start: 0.8001 (tpt) cc_final: 0.7707 (mmt) REVERT: 4B 154 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8230 (mtpp) REVERT: 4B 598 GLU cc_start: 0.8490 (OUTLIER) cc_final: 0.8216 (tt0) REVERT: 4B 605 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7568 (mp0) REVERT: 4B 621 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.8020 (ttt-90) REVERT: 4C 61 ASP cc_start: 0.8154 (m-30) cc_final: 0.7751 (m-30) REVERT: 4C 78 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.7842 (tptt) REVERT: 4C 605 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.7393 (mt-10) REVERT: 4D 78 LYS cc_start: 0.8464 (OUTLIER) cc_final: 0.7845 (tppp) REVERT: 4D 98 THR cc_start: 0.8483 (p) cc_final: 0.8091 (t) REVERT: 4D 154 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8292 (mtpp) REVERT: 4D 347 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6817 (mm-30) REVERT: 4D 477 LEU cc_start: 0.8583 (mt) cc_final: 0.8330 (mt) REVERT: 4D 585 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8147 (ptp-170) REVERT: 4D 605 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7418 (mt-10) REVERT: 4D 689 MET cc_start: 0.7995 (tpt) cc_final: 0.7708 (mmt) REVERT: 4E 154 LYS cc_start: 0.8772 (OUTLIER) cc_final: 0.8237 (mtpp) REVERT: 4E 598 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8236 (tt0) REVERT: 4E 605 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7575 (mp0) REVERT: 4E 621 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.8038 (ttt-90) REVERT: 4F 61 ASP cc_start: 0.8157 (m-30) cc_final: 0.7756 (m-30) REVERT: 4F 78 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.7845 (tptt) REVERT: 4F 605 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7145 (mt-10) REVERT: 5A 16 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.8264 (mttt) REVERT: 5A 344 ASP cc_start: 0.6742 (m-30) cc_final: 0.6323 (m-30) REVERT: 5A 347 GLU cc_start: 0.6961 (mm-30) cc_final: 0.6199 (mm-30) REVERT: 5A 595 MET cc_start: 0.8678 (tmm) cc_final: 0.8301 (tmm) REVERT: 5A 598 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.8222 (tt0) REVERT: 5A 615 ASN cc_start: 0.8329 (t0) cc_final: 0.8105 (t0) REVERT: 5B 41 LYS cc_start: 0.8029 (mtpt) cc_final: 0.7762 (mmtt) REVERT: 5B 249 ASP cc_start: 0.8044 (OUTLIER) cc_final: 0.7830 (m-30) REVERT: 5B 351 LYS cc_start: 0.7758 (mttm) cc_final: 0.7547 (mttt) REVERT: 5B 371 SER cc_start: 0.7532 (t) cc_final: 0.7162 (m) REVERT: 5B 595 MET cc_start: 0.8827 (tmm) cc_final: 0.8377 (tmm) REVERT: 5B 598 GLU cc_start: 0.8449 (OUTLIER) cc_final: 0.8231 (tt0) REVERT: 5B 623 MET cc_start: 0.8891 (ttp) cc_final: 0.8596 (ttp) REVERT: 5B 649 LYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8560 (mtpt) REVERT: 5B 660 ASP cc_start: 0.8247 (m-30) cc_final: 0.8038 (m-30) REVERT: 5C 344 ASP cc_start: 0.6368 (m-30) cc_final: 0.5952 (m-30) REVERT: 5C 595 MET cc_start: 0.8607 (tmm) cc_final: 0.8312 (tmm) REVERT: 5C 598 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7895 (tt0) REVERT: 5C 605 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7599 (mp0) REVERT: 5C 615 ASN cc_start: 0.8326 (OUTLIER) cc_final: 0.8119 (t0) REVERT: 5D 16 LYS cc_start: 0.8639 (OUTLIER) cc_final: 0.8262 (mttt) REVERT: 5D 344 ASP cc_start: 0.6740 (m-30) cc_final: 0.6316 (m-30) REVERT: 5D 347 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6204 (mm-30) REVERT: 5D 595 MET cc_start: 0.8697 (tmm) cc_final: 0.8275 (tmm) REVERT: 5D 615 ASN cc_start: 0.8351 (t0) cc_final: 0.8126 (t0) REVERT: 5D 641 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.8205 (ptmm) REVERT: 5E 41 LYS cc_start: 0.8040 (mtpt) cc_final: 0.7749 (mmtt) REVERT: 5E 135 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7530 (mt-10) REVERT: 5E 249 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7838 (m-30) REVERT: 5E 344 ASP cc_start: 0.6475 (m-30) cc_final: 0.6256 (m-30) REVERT: 5E 371 SER cc_start: 0.7544 (t) cc_final: 0.7289 (m) REVERT: 5E 494 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8711 (tp) REVERT: 5E 595 MET cc_start: 0.8847 (tmm) cc_final: 0.8358 (tmm) REVERT: 5E 598 GLU cc_start: 0.8453 (OUTLIER) cc_final: 0.8230 (tt0) REVERT: 5E 621 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7567 (ttt90) REVERT: 5E 623 MET cc_start: 0.8899 (ttp) cc_final: 0.8610 (ttp) REVERT: 5E 649 LYS cc_start: 0.8755 (OUTLIER) cc_final: 0.8530 (mtpt) REVERT: 5E 660 ASP cc_start: 0.8166 (m-30) cc_final: 0.7932 (m-30) REVERT: 5F 344 ASP cc_start: 0.6408 (m-30) cc_final: 0.6009 (m-30) REVERT: 5F 595 MET cc_start: 0.8630 (tmm) cc_final: 0.8339 (tmm) REVERT: 5F 598 GLU cc_start: 0.8264 (OUTLIER) cc_final: 0.7904 (tt0) REVERT: 5F 605 GLU cc_start: 0.7855 (OUTLIER) cc_final: 0.7593 (mp0) REVERT: 5F 615 ASN cc_start: 0.8295 (OUTLIER) cc_final: 0.8080 (t0) REVERT: 5F 641 LYS cc_start: 0.8492 (OUTLIER) cc_final: 0.8217 (ptpt) outliers start: 268 outliers final: 140 residues processed: 1088 average time/residue: 1.6362 time to fit residues: 2410.8063 Evaluate side-chains 1113 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 910 time to evaluate : 7.774 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 40 THR Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 79 LEU Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 132 SER Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 380 ASP Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 563 SER Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3A residue 649 LYS Chi-restraints excluded: chain 3A residue 666 MET Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 82 THR Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 420 ASN Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 605 GLU Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 154 LYS Chi-restraints excluded: chain 3C residue 239 GLN Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 78 LYS Chi-restraints excluded: chain 3D residue 105 MET Chi-restraints excluded: chain 3D residue 132 SER Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 563 SER Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3D residue 666 MET Chi-restraints excluded: chain 3E residue 40 THR Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 82 THR Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 263 ILE Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 598 GLU Chi-restraints excluded: chain 3E residue 605 GLU Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 154 LYS Chi-restraints excluded: chain 3F residue 239 GLN Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 4A residue 40 THR Chi-restraints excluded: chain 4A residue 57 SER Chi-restraints excluded: chain 4A residue 61 ASP Chi-restraints excluded: chain 4A residue 78 LYS Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 82 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 135 GLU Chi-restraints excluded: chain 4A residue 154 LYS Chi-restraints excluded: chain 4A residue 472 LYS Chi-restraints excluded: chain 4A residue 481 ILE Chi-restraints excluded: chain 4A residue 585 ARG Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 61 ASP Chi-restraints excluded: chain 4B residue 82 THR Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 134 SER Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 481 ILE Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 57 SER Chi-restraints excluded: chain 4C residue 78 LYS Chi-restraints excluded: chain 4C residue 82 THR Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 134 SER Chi-restraints excluded: chain 4C residue 135 GLU Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 249 ASP Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 481 ILE Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4C residue 608 VAL Chi-restraints excluded: chain 4D residue 57 SER Chi-restraints excluded: chain 4D residue 61 ASP Chi-restraints excluded: chain 4D residue 78 LYS Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 82 THR Chi-restraints excluded: chain 4D residue 135 GLU Chi-restraints excluded: chain 4D residue 154 LYS Chi-restraints excluded: chain 4D residue 481 ILE Chi-restraints excluded: chain 4D residue 585 ARG Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 57 SER Chi-restraints excluded: chain 4E residue 61 ASP Chi-restraints excluded: chain 4E residue 80 THR Chi-restraints excluded: chain 4E residue 82 THR Chi-restraints excluded: chain 4E residue 134 SER Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 481 ILE Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 57 SER Chi-restraints excluded: chain 4F residue 78 LYS Chi-restraints excluded: chain 4F residue 82 THR Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 134 SER Chi-restraints excluded: chain 4F residue 135 GLU Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 249 ASP Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 481 ILE Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 4F residue 608 VAL Chi-restraints excluded: chain 5A residue 16 LYS Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 82 THR Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 494 LEU Chi-restraints excluded: chain 5A residue 563 SER Chi-restraints excluded: chain 5A residue 598 GLU Chi-restraints excluded: chain 5B residue 20 SER Chi-restraints excluded: chain 5B residue 43 SER Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 78 LYS Chi-restraints excluded: chain 5B residue 82 THR Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 420 ASN Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 563 SER Chi-restraints excluded: chain 5B residue 585 ARG Chi-restraints excluded: chain 5B residue 598 GLU Chi-restraints excluded: chain 5B residue 629 ILE Chi-restraints excluded: chain 5B residue 641 LYS Chi-restraints excluded: chain 5B residue 649 LYS Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 82 THR Chi-restraints excluded: chain 5C residue 420 ASN Chi-restraints excluded: chain 5C residue 506 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5C residue 629 ILE Chi-restraints excluded: chain 5D residue 16 LYS Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 82 THR Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 494 LEU Chi-restraints excluded: chain 5D residue 563 SER Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 20 SER Chi-restraints excluded: chain 5E residue 43 SER Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 78 LYS Chi-restraints excluded: chain 5E residue 82 THR Chi-restraints excluded: chain 5E residue 135 GLU Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 420 ASN Chi-restraints excluded: chain 5E residue 494 LEU Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 563 SER Chi-restraints excluded: chain 5E residue 585 ARG Chi-restraints excluded: chain 5E residue 598 GLU Chi-restraints excluded: chain 5E residue 621 ARG Chi-restraints excluded: chain 5E residue 629 ILE Chi-restraints excluded: chain 5E residue 649 LYS Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 82 THR Chi-restraints excluded: chain 5F residue 395 SER Chi-restraints excluded: chain 5F residue 420 ASN Chi-restraints excluded: chain 5F residue 506 SER Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 615 ASN Chi-restraints excluded: chain 5F residue 629 ILE Chi-restraints excluded: chain 5F residue 641 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 1091 optimal weight: 5.9990 chunk 127 optimal weight: 3.9990 chunk 644 optimal weight: 0.7980 chunk 826 optimal weight: 10.0000 chunk 640 optimal weight: 4.9990 chunk 952 optimal weight: 20.0000 chunk 632 optimal weight: 9.9990 chunk 1127 optimal weight: 10.0000 chunk 705 optimal weight: 0.9990 chunk 687 optimal weight: 30.0000 chunk 520 optimal weight: 10.0000 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 654 GLN 3B 93 ASN 3C 141 ASN 3C 470 ASN 3D 654 GLN 3E 93 ASN 3F 470 ASN 4B 202 GLN 4D 470 ASN 4E 202 GLN ** 4F 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8429 moved from start: 0.2626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 92880 Z= 0.207 Angle : 0.618 8.995 126504 Z= 0.340 Chirality : 0.045 0.170 14580 Planarity : 0.005 0.053 16596 Dihedral : 4.908 23.557 12600 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 2.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 2.26 % Allowed : 11.22 % Favored : 86.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.08), residues: 11736 helix: 1.48 (0.08), residues: 4716 sheet: 0.98 (0.14), residues: 1278 loop : -1.30 (0.08), residues: 5742 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP5F 131 HIS 0.006 0.001 HIS5E 687 PHE 0.027 0.002 PHE4A 175 TYR 0.017 0.002 TYR4F 179 ARG 0.006 0.001 ARG5E 585 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1144 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 921 time to evaluate : 7.841 Fit side-chains REVERT: 3A 79 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8312 (mp) REVERT: 3A 202 GLN cc_start: 0.8188 (OUTLIER) cc_final: 0.7806 (mp10) REVERT: 3A 249 ASP cc_start: 0.7292 (OUTLIER) cc_final: 0.7087 (m-30) REVERT: 3A 489 TYR cc_start: 0.8747 (t80) cc_final: 0.8485 (t80) REVERT: 3A 549 MET cc_start: 0.8947 (mtp) cc_final: 0.8630 (mtp) REVERT: 3A 598 GLU cc_start: 0.8555 (OUTLIER) cc_final: 0.8352 (tt0) REVERT: 3A 615 ASN cc_start: 0.7989 (t0) cc_final: 0.7768 (t0) REVERT: 3B 79 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8389 (mp) REVERT: 3B 98 THR cc_start: 0.8690 (p) cc_final: 0.8294 (p) REVERT: 3B 130 ASP cc_start: 0.8135 (OUTLIER) cc_final: 0.7879 (m-30) REVERT: 3B 254 GLN cc_start: 0.8547 (OUTLIER) cc_final: 0.8311 (pt0) REVERT: 3B 598 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7904 (tt0) REVERT: 3B 605 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.7261 (mt-10) REVERT: 3C 79 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8315 (mp) REVERT: 3C 598 GLU cc_start: 0.8430 (OUTLIER) cc_final: 0.8171 (tt0) REVERT: 3C 605 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7014 (mt-10) REVERT: 3C 623 MET cc_start: 0.8852 (ttp) cc_final: 0.8206 (ttp) REVERT: 3C 625 GLU cc_start: 0.8336 (mt-10) cc_final: 0.8064 (mt-10) REVERT: 3D 146 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7891 (mm-30) REVERT: 3D 202 GLN cc_start: 0.8183 (OUTLIER) cc_final: 0.7823 (mp10) REVERT: 3D 549 MET cc_start: 0.8955 (mtp) cc_final: 0.8615 (mtp) REVERT: 3D 598 GLU cc_start: 0.8574 (OUTLIER) cc_final: 0.8352 (tt0) REVERT: 3D 605 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7245 (mt-10) REVERT: 3E 79 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8385 (mp) REVERT: 3E 130 ASP cc_start: 0.8127 (OUTLIER) cc_final: 0.7872 (m-30) REVERT: 3E 254 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.8309 (pt0) REVERT: 3E 598 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7866 (tt0) REVERT: 3E 605 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7257 (mt-10) REVERT: 3F 79 LEU cc_start: 0.8741 (OUTLIER) cc_final: 0.8311 (mp) REVERT: 3F 605 GLU cc_start: 0.7737 (OUTLIER) cc_final: 0.7053 (mt-10) REVERT: 3F 623 MET cc_start: 0.8864 (ttp) cc_final: 0.8241 (ttp) REVERT: 3F 669 GLU cc_start: 0.8073 (mt-10) cc_final: 0.7785 (mt-10) REVERT: 4A 89 ASN cc_start: 0.7101 (t0) cc_final: 0.6792 (t0) REVERT: 4A 98 THR cc_start: 0.8489 (p) cc_final: 0.8066 (t) REVERT: 4A 154 LYS cc_start: 0.8789 (OUTLIER) cc_final: 0.8315 (mtpp) REVERT: 4A 347 GLU cc_start: 0.7030 (mm-30) cc_final: 0.6741 (mm-30) REVERT: 4A 477 LEU cc_start: 0.8553 (mt) cc_final: 0.8312 (mt) REVERT: 4A 585 ARG cc_start: 0.8775 (OUTLIER) cc_final: 0.7946 (ptp-170) REVERT: 4A 689 MET cc_start: 0.7978 (tpt) cc_final: 0.7703 (mmt) REVERT: 4B 154 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8235 (mtpp) REVERT: 4B 598 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8208 (tt0) REVERT: 4B 605 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7442 (mp0) REVERT: 4B 621 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.8010 (ttt-90) REVERT: 4C 61 ASP cc_start: 0.8108 (m-30) cc_final: 0.7774 (m-30) REVERT: 4C 605 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7391 (mt-10) REVERT: 4D 78 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.7904 (tppp) REVERT: 4D 89 ASN cc_start: 0.7095 (t0) cc_final: 0.6792 (t0) REVERT: 4D 98 THR cc_start: 0.8448 (p) cc_final: 0.8048 (t) REVERT: 4D 154 LYS cc_start: 0.8784 (OUTLIER) cc_final: 0.8309 (mtpp) REVERT: 4D 347 GLU cc_start: 0.7052 (mm-30) cc_final: 0.6847 (mm-30) REVERT: 4D 477 LEU cc_start: 0.8595 (mt) cc_final: 0.8340 (mt) REVERT: 4D 585 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.7963 (ptp-170) REVERT: 4D 689 MET cc_start: 0.7965 (tpt) cc_final: 0.7707 (mmt) REVERT: 4E 78 LYS cc_start: 0.8240 (tttt) cc_final: 0.8009 (ttpt) REVERT: 4E 154 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8243 (mtpp) REVERT: 4E 598 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.8224 (tt0) REVERT: 4E 605 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7442 (mp0) REVERT: 4E 621 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.8025 (ttt-90) REVERT: 4F 61 ASP cc_start: 0.8113 (m-30) cc_final: 0.7782 (m-30) REVERT: 4F 605 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7165 (mt-10) REVERT: 5A 16 LYS cc_start: 0.8622 (OUTLIER) cc_final: 0.8245 (mttt) REVERT: 5A 344 ASP cc_start: 0.6736 (m-30) cc_final: 0.6322 (m-30) REVERT: 5A 347 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6230 (mm-30) REVERT: 5A 595 MET cc_start: 0.8581 (tmm) cc_final: 0.8205 (tmm) REVERT: 5A 598 GLU cc_start: 0.8491 (OUTLIER) cc_final: 0.8212 (tt0) REVERT: 5A 615 ASN cc_start: 0.8188 (t0) cc_final: 0.7971 (t0) REVERT: 5A 660 ASP cc_start: 0.8081 (m-30) cc_final: 0.7627 (m-30) REVERT: 5B 14 ILE cc_start: 0.8788 (OUTLIER) cc_final: 0.8484 (mp) REVERT: 5B 41 LYS cc_start: 0.7811 (mtpt) cc_final: 0.7554 (mmtt) REVERT: 5B 249 ASP cc_start: 0.7831 (OUTLIER) cc_final: 0.7622 (m-30) REVERT: 5B 371 SER cc_start: 0.7431 (t) cc_final: 0.7110 (m) REVERT: 5B 595 MET cc_start: 0.8780 (tmm) cc_final: 0.8358 (tmm) REVERT: 5B 623 MET cc_start: 0.8839 (ttp) cc_final: 0.8628 (ttp) REVERT: 5B 660 ASP cc_start: 0.8228 (m-30) cc_final: 0.7900 (m-30) REVERT: 5C 344 ASP cc_start: 0.6303 (m-30) cc_final: 0.5913 (m-30) REVERT: 5C 595 MET cc_start: 0.8563 (tmm) cc_final: 0.8349 (tmm) REVERT: 5C 598 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7931 (tt0) REVERT: 5C 605 GLU cc_start: 0.7690 (OUTLIER) cc_final: 0.7451 (mt-10) REVERT: 5C 615 ASN cc_start: 0.8202 (OUTLIER) cc_final: 0.7977 (t0) REVERT: 5D 16 LYS cc_start: 0.8620 (OUTLIER) cc_final: 0.8245 (mttt) REVERT: 5D 344 ASP cc_start: 0.6727 (m-30) cc_final: 0.6308 (m-30) REVERT: 5D 347 GLU cc_start: 0.6937 (mm-30) cc_final: 0.6228 (mm-30) REVERT: 5D 595 MET cc_start: 0.8609 (tmm) cc_final: 0.8230 (tmm) REVERT: 5D 598 GLU cc_start: 0.8427 (OUTLIER) cc_final: 0.8132 (tt0) REVERT: 5D 615 ASN cc_start: 0.8208 (t0) cc_final: 0.7992 (t0) REVERT: 5D 641 LYS cc_start: 0.8494 (OUTLIER) cc_final: 0.8263 (ptmm) REVERT: 5E 14 ILE cc_start: 0.8822 (OUTLIER) cc_final: 0.8532 (mp) REVERT: 5E 41 LYS cc_start: 0.7871 (mtpt) cc_final: 0.7563 (mmtt) REVERT: 5E 249 ASP cc_start: 0.7832 (OUTLIER) cc_final: 0.7631 (m-30) REVERT: 5E 344 ASP cc_start: 0.6455 (m-30) cc_final: 0.6224 (m-30) REVERT: 5E 371 SER cc_start: 0.7511 (t) cc_final: 0.7272 (m) REVERT: 5E 595 MET cc_start: 0.8797 (tmm) cc_final: 0.8349 (tmm) REVERT: 5E 623 MET cc_start: 0.8849 (ttp) cc_final: 0.8637 (ttp) REVERT: 5F 344 ASP cc_start: 0.6315 (m-30) cc_final: 0.5906 (m-30) REVERT: 5F 347 GLU cc_start: 0.6954 (mt-10) cc_final: 0.6583 (mt-10) REVERT: 5F 595 MET cc_start: 0.8584 (tmm) cc_final: 0.8377 (tmm) REVERT: 5F 598 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7939 (tt0) REVERT: 5F 605 GLU cc_start: 0.7685 (OUTLIER) cc_final: 0.7483 (mt-10) REVERT: 5F 615 ASN cc_start: 0.8209 (OUTLIER) cc_final: 0.7986 (t0) outliers start: 223 outliers final: 117 residues processed: 1050 average time/residue: 1.6283 time to fit residues: 2314.5975 Evaluate side-chains 1058 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 889 time to evaluate : 7.749 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 40 THR Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 79 LEU Chi-restraints excluded: chain 3A residue 82 THR Chi-restraints excluded: chain 3A residue 91 THR Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 420 ASN Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 649 LYS Chi-restraints excluded: chain 3B residue 40 THR Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 80 THR Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 254 GLN Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 598 GLU Chi-restraints excluded: chain 3B residue 605 GLU Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 239 GLN Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3D residue 40 THR Chi-restraints excluded: chain 3D residue 78 LYS Chi-restraints excluded: chain 3D residue 82 THR Chi-restraints excluded: chain 3D residue 91 THR Chi-restraints excluded: chain 3D residue 105 MET Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 334 SER Chi-restraints excluded: chain 3D residue 420 ASN Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3E residue 40 THR Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 80 THR Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 254 GLN Chi-restraints excluded: chain 3E residue 334 SER Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 598 GLU Chi-restraints excluded: chain 3E residue 605 GLU Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 334 SER Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 4A residue 57 SER Chi-restraints excluded: chain 4A residue 82 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 154 LYS Chi-restraints excluded: chain 4A residue 585 ARG Chi-restraints excluded: chain 4B residue 57 SER Chi-restraints excluded: chain 4B residue 82 THR Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 420 ASN Chi-restraints excluded: chain 4B residue 481 ILE Chi-restraints excluded: chain 4B residue 585 ARG Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 57 SER Chi-restraints excluded: chain 4C residue 82 THR Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 135 GLU Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 481 ILE Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 57 SER Chi-restraints excluded: chain 4D residue 78 LYS Chi-restraints excluded: chain 4D residue 82 THR Chi-restraints excluded: chain 4D residue 154 LYS Chi-restraints excluded: chain 4D residue 585 ARG Chi-restraints excluded: chain 4E residue 57 SER Chi-restraints excluded: chain 4E residue 61 ASP Chi-restraints excluded: chain 4E residue 82 THR Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 420 ASN Chi-restraints excluded: chain 4E residue 481 ILE Chi-restraints excluded: chain 4E residue 585 ARG Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 57 SER Chi-restraints excluded: chain 4F residue 82 THR Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 135 GLU Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 249 ASP Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 481 ILE Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 16 LYS Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 82 THR Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 420 ASN Chi-restraints excluded: chain 5A residue 563 SER Chi-restraints excluded: chain 5A residue 598 GLU Chi-restraints excluded: chain 5B residue 14 ILE Chi-restraints excluded: chain 5B residue 20 SER Chi-restraints excluded: chain 5B residue 43 SER Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 78 LYS Chi-restraints excluded: chain 5B residue 82 THR Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 420 ASN Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 563 SER Chi-restraints excluded: chain 5B residue 641 LYS Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 78 LYS Chi-restraints excluded: chain 5C residue 563 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5C residue 629 ILE Chi-restraints excluded: chain 5D residue 16 LYS Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 82 THR Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 420 ASN Chi-restraints excluded: chain 5D residue 563 SER Chi-restraints excluded: chain 5D residue 598 GLU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 14 ILE Chi-restraints excluded: chain 5E residue 20 SER Chi-restraints excluded: chain 5E residue 43 SER Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 78 LYS Chi-restraints excluded: chain 5E residue 82 THR Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 420 ASN Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 563 SER Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 254 GLN Chi-restraints excluded: chain 5F residue 563 SER Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 615 ASN Chi-restraints excluded: chain 5F residue 629 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 697 optimal weight: 9.9990 chunk 450 optimal weight: 9.9990 chunk 673 optimal weight: 2.9990 chunk 339 optimal weight: 10.0000 chunk 221 optimal weight: 30.0000 chunk 218 optimal weight: 6.9990 chunk 716 optimal weight: 7.9990 chunk 768 optimal weight: 7.9990 chunk 557 optimal weight: 20.0000 chunk 105 optimal weight: 7.9990 chunk 886 optimal weight: 30.0000 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 245 GLN 3A 654 GLN 3B 93 ASN 3C 470 ASN 3D 654 GLN 3E 93 ASN 3F 470 ASN 4B 202 GLN 4D 497 ASN 4E 202 GLN ** 4F 470 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 327 ASN 5F 327 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.2641 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 92880 Z= 0.340 Angle : 0.768 11.550 126504 Z= 0.424 Chirality : 0.051 0.221 14580 Planarity : 0.006 0.064 16596 Dihedral : 5.176 25.299 12600 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 3.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.42 % Favored : 96.58 % Rotamer: Outliers : 2.60 % Allowed : 11.09 % Favored : 86.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.08 (0.08), residues: 11736 helix: 1.20 (0.07), residues: 4788 sheet: 0.77 (0.14), residues: 1458 loop : -1.21 (0.08), residues: 5490 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP4F 523 HIS 0.008 0.002 HIS5D 687 PHE 0.036 0.003 PHE3E 37 TYR 0.027 0.003 TYR3B 179 ARG 0.010 0.001 ARG3A 585 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1160 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 904 time to evaluate : 10.722 Fit side-chains revert: symmetry clash REVERT: 3A 79 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8250 (mp) REVERT: 3A 202 GLN cc_start: 0.8223 (OUTLIER) cc_final: 0.7811 (mp10) REVERT: 3A 489 TYR cc_start: 0.8756 (t80) cc_final: 0.8461 (t80) REVERT: 3A 598 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8311 (tt0) REVERT: 3A 605 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7350 (mt-10) REVERT: 3A 615 ASN cc_start: 0.8091 (t0) cc_final: 0.7867 (t0) REVERT: 3B 79 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8403 (mp) REVERT: 3B 130 ASP cc_start: 0.8228 (OUTLIER) cc_final: 0.7947 (m-30) REVERT: 3B 254 GLN cc_start: 0.8623 (OUTLIER) cc_final: 0.8375 (pt0) REVERT: 3B 598 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7898 (tt0) REVERT: 3B 605 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7393 (mt-10) REVERT: 3C 79 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.8323 (mp) REVERT: 3C 598 GLU cc_start: 0.8450 (OUTLIER) cc_final: 0.8160 (tt0) REVERT: 3C 605 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7340 (mp0) REVERT: 3C 623 MET cc_start: 0.8868 (ttp) cc_final: 0.8306 (ttp) REVERT: 3C 625 GLU cc_start: 0.8286 (mt-10) cc_final: 0.8010 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8120 (ptmt) REVERT: 3D 146 GLU cc_start: 0.8134 (mm-30) cc_final: 0.7882 (mm-30) REVERT: 3D 202 GLN cc_start: 0.8207 (OUTLIER) cc_final: 0.7810 (mp10) REVERT: 3D 598 GLU cc_start: 0.8569 (OUTLIER) cc_final: 0.8310 (tt0) REVERT: 3D 605 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7295 (mt-10) REVERT: 3E 79 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8375 (mp) REVERT: 3E 130 ASP cc_start: 0.8237 (OUTLIER) cc_final: 0.7954 (m-30) REVERT: 3E 254 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8376 (pt0) REVERT: 3E 605 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7394 (mt-10) REVERT: 3F 79 LEU cc_start: 0.8770 (OUTLIER) cc_final: 0.8321 (mp) REVERT: 3F 598 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.8165 (tt0) REVERT: 3F 605 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7358 (mp0) REVERT: 3F 623 MET cc_start: 0.8884 (ttp) cc_final: 0.8244 (ttp) REVERT: 3F 641 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.8152 (ptmt) REVERT: 4A 78 LYS cc_start: 0.8565 (OUTLIER) cc_final: 0.8002 (tppp) REVERT: 4A 98 THR cc_start: 0.8497 (p) cc_final: 0.8084 (t) REVERT: 4A 154 LYS cc_start: 0.8807 (OUTLIER) cc_final: 0.8298 (mtpp) REVERT: 4A 347 GLU cc_start: 0.7013 (mm-30) cc_final: 0.6796 (mm-30) REVERT: 4A 477 LEU cc_start: 0.8611 (mt) cc_final: 0.8376 (mt) REVERT: 4A 585 ARG cc_start: 0.8971 (OUTLIER) cc_final: 0.8190 (ptp-170) REVERT: 4A 605 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7435 (mt-10) REVERT: 4B 154 LYS cc_start: 0.8783 (OUTLIER) cc_final: 0.8235 (mtpp) REVERT: 4B 598 GLU cc_start: 0.8513 (OUTLIER) cc_final: 0.8231 (tt0) REVERT: 4B 605 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7574 (mp0) REVERT: 4B 621 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.8008 (ttt-90) REVERT: 4C 61 ASP cc_start: 0.8158 (m-30) cc_final: 0.7751 (m-30) REVERT: 4C 78 LYS cc_start: 0.8352 (OUTLIER) cc_final: 0.7901 (tptt) REVERT: 4C 605 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7540 (mp0) REVERT: 4D 78 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.7989 (tppp) REVERT: 4D 98 THR cc_start: 0.8464 (p) cc_final: 0.8070 (t) REVERT: 4D 154 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8292 (mtpp) REVERT: 4D 347 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6815 (mm-30) REVERT: 4D 477 LEU cc_start: 0.8609 (mt) cc_final: 0.8365 (mt) REVERT: 4D 585 ARG cc_start: 0.8975 (OUTLIER) cc_final: 0.8203 (ptp-170) REVERT: 4D 605 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7434 (mt-10) REVERT: 4E 154 LYS cc_start: 0.8788 (OUTLIER) cc_final: 0.8245 (mtpp) REVERT: 4E 476 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.7921 (mtt90) REVERT: 4E 598 GLU cc_start: 0.8515 (OUTLIER) cc_final: 0.8248 (tt0) REVERT: 4E 605 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7525 (mp0) REVERT: 4E 621 ARG cc_start: 0.8420 (OUTLIER) cc_final: 0.8024 (ttt-90) REVERT: 4F 61 ASP cc_start: 0.8162 (m-30) cc_final: 0.7756 (m-30) REVERT: 4F 598 GLU cc_start: 0.8552 (OUTLIER) cc_final: 0.8298 (tt0) REVERT: 4F 605 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7108 (mt-10) REVERT: 5A 16 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8281 (mttt) REVERT: 5A 344 ASP cc_start: 0.6752 (m-30) cc_final: 0.6334 (m-30) REVERT: 5A 347 GLU cc_start: 0.6952 (mm-30) cc_final: 0.6307 (mm-30) REVERT: 5A 595 MET cc_start: 0.8651 (tmm) cc_final: 0.8258 (tmm) REVERT: 5A 598 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.8229 (tt0) REVERT: 5A 615 ASN cc_start: 0.8305 (t0) cc_final: 0.8080 (t0) REVERT: 5B 14 ILE cc_start: 0.8811 (OUTLIER) cc_final: 0.8512 (mp) REVERT: 5B 41 LYS cc_start: 0.8031 (mtpt) cc_final: 0.7758 (mmtt) REVERT: 5B 105 MET cc_start: 0.8559 (OUTLIER) cc_final: 0.8111 (tpt) REVERT: 5B 249 ASP cc_start: 0.8042 (OUTLIER) cc_final: 0.7831 (m-30) REVERT: 5B 371 SER cc_start: 0.7459 (t) cc_final: 0.7135 (m) REVERT: 5B 595 MET cc_start: 0.8838 (tmm) cc_final: 0.8392 (tmm) REVERT: 5B 623 MET cc_start: 0.8892 (ttp) cc_final: 0.8671 (ttp) REVERT: 5B 660 ASP cc_start: 0.8259 (m-30) cc_final: 0.8018 (m-30) REVERT: 5C 344 ASP cc_start: 0.6345 (m-30) cc_final: 0.5945 (m-30) REVERT: 5C 547 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7857 (mt-10) REVERT: 5C 595 MET cc_start: 0.8616 (tmm) cc_final: 0.8326 (tmm) REVERT: 5C 598 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.7878 (tt0) REVERT: 5C 605 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7610 (mp0) REVERT: 5C 615 ASN cc_start: 0.8341 (OUTLIER) cc_final: 0.8131 (t0) REVERT: 5D 16 LYS cc_start: 0.8652 (OUTLIER) cc_final: 0.8271 (mttt) REVERT: 5D 344 ASP cc_start: 0.6748 (m-30) cc_final: 0.6324 (m-30) REVERT: 5D 347 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6197 (mm-30) REVERT: 5D 595 MET cc_start: 0.8662 (tmm) cc_final: 0.8250 (tmm) REVERT: 5D 598 GLU cc_start: 0.8462 (OUTLIER) cc_final: 0.8163 (tt0) REVERT: 5D 615 ASN cc_start: 0.8320 (t0) cc_final: 0.8093 (t0) REVERT: 5D 641 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8196 (ptmm) REVERT: 5E 14 ILE cc_start: 0.8823 (OUTLIER) cc_final: 0.8514 (mp) REVERT: 5E 41 LYS cc_start: 0.8036 (mtpt) cc_final: 0.7762 (mmtt) REVERT: 5E 249 ASP cc_start: 0.8045 (OUTLIER) cc_final: 0.7841 (m-30) REVERT: 5E 344 ASP cc_start: 0.6472 (m-30) cc_final: 0.6252 (m-30) REVERT: 5E 371 SER cc_start: 0.7540 (t) cc_final: 0.7314 (m) REVERT: 5E 595 MET cc_start: 0.8859 (tmm) cc_final: 0.8375 (tmm) REVERT: 5E 621 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.7572 (ttt90) REVERT: 5E 623 MET cc_start: 0.8901 (ttp) cc_final: 0.8689 (ttp) REVERT: 5F 344 ASP cc_start: 0.6369 (m-30) cc_final: 0.5965 (m-30) REVERT: 5F 595 MET cc_start: 0.8638 (tmm) cc_final: 0.8352 (tmm) REVERT: 5F 598 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7884 (tt0) REVERT: 5F 605 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7604 (mp0) REVERT: 5F 615 ASN cc_start: 0.8283 (OUTLIER) cc_final: 0.8066 (t0) outliers start: 256 outliers final: 152 residues processed: 1062 average time/residue: 1.6065 time to fit residues: 2319.8889 Evaluate side-chains 1096 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 881 time to evaluate : 7.817 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 40 THR Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 79 LEU Chi-restraints excluded: chain 3A residue 82 THR Chi-restraints excluded: chain 3A residue 91 THR Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 154 LYS Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 334 SER Chi-restraints excluded: chain 3A residue 349 ILE Chi-restraints excluded: chain 3A residue 398 LEU Chi-restraints excluded: chain 3A residue 420 ASN Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 563 SER Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3A residue 649 LYS Chi-restraints excluded: chain 3B residue 40 THR Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 80 THR Chi-restraints excluded: chain 3B residue 82 THR Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 254 GLN Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 420 ASN Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 598 GLU Chi-restraints excluded: chain 3B residue 605 GLU Chi-restraints excluded: chain 3C residue 57 SER Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 154 LYS Chi-restraints excluded: chain 3C residue 239 GLN Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 334 SER Chi-restraints excluded: chain 3C residue 420 ASN Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 40 THR Chi-restraints excluded: chain 3D residue 41 LYS Chi-restraints excluded: chain 3D residue 78 LYS Chi-restraints excluded: chain 3D residue 82 THR Chi-restraints excluded: chain 3D residue 91 THR Chi-restraints excluded: chain 3D residue 105 MET Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 334 SER Chi-restraints excluded: chain 3D residue 420 ASN Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 563 SER Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3E residue 40 THR Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 80 THR Chi-restraints excluded: chain 3E residue 82 THR Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 254 GLN Chi-restraints excluded: chain 3E residue 334 SER Chi-restraints excluded: chain 3E residue 420 ASN Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 605 GLU Chi-restraints excluded: chain 3F residue 57 SER Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 154 LYS Chi-restraints excluded: chain 3F residue 239 GLN Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 334 SER Chi-restraints excluded: chain 3F residue 420 ASN Chi-restraints excluded: chain 3F residue 598 GLU Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 4A residue 40 THR Chi-restraints excluded: chain 4A residue 57 SER Chi-restraints excluded: chain 4A residue 78 LYS Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 82 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 154 LYS Chi-restraints excluded: chain 4A residue 481 ILE Chi-restraints excluded: chain 4A residue 585 ARG Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 80 THR Chi-restraints excluded: chain 4B residue 82 THR Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 481 ILE Chi-restraints excluded: chain 4B residue 585 ARG Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 57 SER Chi-restraints excluded: chain 4C residue 78 LYS Chi-restraints excluded: chain 4C residue 82 THR Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 135 GLU Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 481 ILE Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 57 SER Chi-restraints excluded: chain 4D residue 78 LYS Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 82 THR Chi-restraints excluded: chain 4D residue 154 LYS Chi-restraints excluded: chain 4D residue 481 ILE Chi-restraints excluded: chain 4D residue 585 ARG Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 61 ASP Chi-restraints excluded: chain 4E residue 82 THR Chi-restraints excluded: chain 4E residue 134 SER Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 476 ARG Chi-restraints excluded: chain 4E residue 481 ILE Chi-restraints excluded: chain 4E residue 585 ARG Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 57 SER Chi-restraints excluded: chain 4F residue 82 THR Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 134 SER Chi-restraints excluded: chain 4F residue 135 GLU Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 249 ASP Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 481 ILE Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 598 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 16 LYS Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 82 THR Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 420 ASN Chi-restraints excluded: chain 5A residue 494 LEU Chi-restraints excluded: chain 5A residue 563 SER Chi-restraints excluded: chain 5A residue 598 GLU Chi-restraints excluded: chain 5B residue 14 ILE Chi-restraints excluded: chain 5B residue 20 SER Chi-restraints excluded: chain 5B residue 43 SER Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 78 LYS Chi-restraints excluded: chain 5B residue 82 THR Chi-restraints excluded: chain 5B residue 105 MET Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 420 ASN Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 563 SER Chi-restraints excluded: chain 5B residue 585 ARG Chi-restraints excluded: chain 5B residue 641 LYS Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 78 LYS Chi-restraints excluded: chain 5C residue 82 THR Chi-restraints excluded: chain 5C residue 420 ASN Chi-restraints excluded: chain 5C residue 481 ILE Chi-restraints excluded: chain 5C residue 547 GLU Chi-restraints excluded: chain 5C residue 563 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5C residue 629 ILE Chi-restraints excluded: chain 5D residue 16 LYS Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 82 THR Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 420 ASN Chi-restraints excluded: chain 5D residue 494 LEU Chi-restraints excluded: chain 5D residue 563 SER Chi-restraints excluded: chain 5D residue 598 GLU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 14 ILE Chi-restraints excluded: chain 5E residue 20 SER Chi-restraints excluded: chain 5E residue 43 SER Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 78 LYS Chi-restraints excluded: chain 5E residue 82 THR Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 420 ASN Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 563 SER Chi-restraints excluded: chain 5E residue 621 ARG Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 82 THR Chi-restraints excluded: chain 5F residue 254 GLN Chi-restraints excluded: chain 5F residue 420 ASN Chi-restraints excluded: chain 5F residue 481 ILE Chi-restraints excluded: chain 5F residue 563 SER Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 615 ASN Chi-restraints excluded: chain 5F residue 629 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 1025 optimal weight: 0.2980 chunk 1080 optimal weight: 50.0000 chunk 985 optimal weight: 9.9990 chunk 1050 optimal weight: 9.9990 chunk 632 optimal weight: 5.9990 chunk 457 optimal weight: 5.9990 chunk 825 optimal weight: 7.9990 chunk 322 optimal weight: 3.9990 chunk 949 optimal weight: 20.0000 chunk 993 optimal weight: 1.9990 chunk 1047 optimal weight: 5.9990 overall best weight: 3.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 93 ASN 3A 350 ASN 3A 470 ASN 3A 654 GLN 3B 93 ASN 3C 470 ASN 3D 93 ASN 3D 350 ASN 3D 470 ASN 3D 654 GLN 3E 93 ASN 3F 141 ASN 3F 470 ASN 4B 202 GLN 4E 202 GLN 4F 470 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8434 moved from start: 0.2705 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 92880 Z= 0.220 Angle : 0.636 9.101 126504 Z= 0.349 Chirality : 0.046 0.176 14580 Planarity : 0.005 0.053 16596 Dihedral : 4.937 23.794 12600 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 2.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.08 % Favored : 96.92 % Rotamer: Outliers : 2.22 % Allowed : 11.70 % Favored : 86.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.08), residues: 11736 helix: 1.45 (0.08), residues: 4788 sheet: 1.00 (0.14), residues: 1278 loop : -1.25 (0.08), residues: 5670 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP4D 584 HIS 0.007 0.001 HIS5B 687 PHE 0.025 0.002 PHE4A 175 TYR 0.019 0.002 TYR3B 179 ARG 0.006 0.001 ARG5B 585 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1108 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 889 time to evaluate : 7.854 Fit side-chains REVERT: 3A 79 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8283 (mp) REVERT: 3A 202 GLN cc_start: 0.8172 (OUTLIER) cc_final: 0.7809 (mp10) REVERT: 3A 489 TYR cc_start: 0.8754 (t80) cc_final: 0.8471 (t80) REVERT: 3A 598 GLU cc_start: 0.8568 (OUTLIER) cc_final: 0.8350 (tt0) REVERT: 3A 605 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7238 (mt-10) REVERT: 3A 615 ASN cc_start: 0.8007 (t0) cc_final: 0.7792 (t0) REVERT: 3B 79 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8384 (mp) REVERT: 3B 130 ASP cc_start: 0.8134 (OUTLIER) cc_final: 0.7873 (m-30) REVERT: 3B 254 GLN cc_start: 0.8559 (OUTLIER) cc_final: 0.8325 (pt0) REVERT: 3B 598 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7903 (tt0) REVERT: 3B 605 GLU cc_start: 0.7690 (OUTLIER) cc_final: 0.7250 (mt-10) REVERT: 3C 79 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8347 (mp) REVERT: 3C 598 GLU cc_start: 0.8435 (OUTLIER) cc_final: 0.8174 (tt0) REVERT: 3C 605 GLU cc_start: 0.7753 (OUTLIER) cc_final: 0.7051 (mt-10) REVERT: 3C 623 MET cc_start: 0.8849 (ttp) cc_final: 0.8176 (ttp) REVERT: 3C 625 GLU cc_start: 0.8306 (mt-10) cc_final: 0.8030 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8372 (OUTLIER) cc_final: 0.8112 (ptmt) REVERT: 3D 146 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7897 (mm-30) REVERT: 3D 202 GLN cc_start: 0.8185 (OUTLIER) cc_final: 0.7824 (mp10) REVERT: 3D 598 GLU cc_start: 0.8584 (OUTLIER) cc_final: 0.8353 (tt0) REVERT: 3D 605 GLU cc_start: 0.7796 (OUTLIER) cc_final: 0.7254 (mt-10) REVERT: 3E 79 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8388 (mp) REVERT: 3E 130 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7887 (m-30) REVERT: 3E 254 GLN cc_start: 0.8560 (OUTLIER) cc_final: 0.8313 (pt0) REVERT: 3E 598 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7860 (tt0) REVERT: 3E 605 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.7243 (mt-10) REVERT: 3F 79 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8344 (mp) REVERT: 3F 598 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.8138 (tt0) REVERT: 3F 605 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7060 (mt-10) REVERT: 3F 623 MET cc_start: 0.8862 (ttp) cc_final: 0.8209 (ttp) REVERT: 3F 641 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.8110 (ptmt) REVERT: 4A 98 THR cc_start: 0.8488 (p) cc_final: 0.8074 (t) REVERT: 4A 154 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8318 (mtpp) REVERT: 4A 347 GLU cc_start: 0.6989 (mm-30) cc_final: 0.6693 (mm-30) REVERT: 4A 477 LEU cc_start: 0.8577 (mt) cc_final: 0.8327 (mt) REVERT: 4A 585 ARG cc_start: 0.8839 (OUTLIER) cc_final: 0.8014 (ptp-170) REVERT: 4A 605 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7388 (mt-10) REVERT: 4A 689 MET cc_start: 0.8015 (tpt) cc_final: 0.7712 (mmt) REVERT: 4B 154 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8236 (mtpp) REVERT: 4B 598 GLU cc_start: 0.8488 (OUTLIER) cc_final: 0.8207 (tt0) REVERT: 4B 605 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7451 (mp0) REVERT: 4B 621 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.8017 (ttt-90) REVERT: 4C 61 ASP cc_start: 0.8129 (m-30) cc_final: 0.7692 (m-30) REVERT: 4C 605 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7429 (mt-10) REVERT: 4D 78 LYS cc_start: 0.8449 (OUTLIER) cc_final: 0.7908 (tppp) REVERT: 4D 98 THR cc_start: 0.8457 (p) cc_final: 0.8060 (t) REVERT: 4D 154 LYS cc_start: 0.8788 (OUTLIER) cc_final: 0.8312 (mtpp) REVERT: 4D 347 GLU cc_start: 0.7053 (mm-30) cc_final: 0.6772 (mm-30) REVERT: 4D 477 LEU cc_start: 0.8610 (mt) cc_final: 0.8341 (mt) REVERT: 4D 585 ARG cc_start: 0.8844 (OUTLIER) cc_final: 0.8027 (ptp-170) REVERT: 4D 605 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7385 (mt-10) REVERT: 4D 689 MET cc_start: 0.7972 (tpt) cc_final: 0.7680 (mmt) REVERT: 4E 154 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.8245 (mtpp) REVERT: 4E 476 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.7935 (mtt90) REVERT: 4E 598 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.8218 (tt0) REVERT: 4E 605 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7445 (mp0) REVERT: 4E 621 ARG cc_start: 0.8395 (OUTLIER) cc_final: 0.8032 (ttt-90) REVERT: 4F 61 ASP cc_start: 0.8132 (m-30) cc_final: 0.7697 (m-30) REVERT: 4F 598 GLU cc_start: 0.8483 (OUTLIER) cc_final: 0.8244 (tt0) REVERT: 4F 605 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7079 (mt-10) REVERT: 5A 16 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.8239 (mttt) REVERT: 5A 344 ASP cc_start: 0.6745 (m-30) cc_final: 0.6327 (m-30) REVERT: 5A 347 GLU cc_start: 0.6917 (mm-30) cc_final: 0.6306 (mm-30) REVERT: 5A 595 MET cc_start: 0.8607 (tmm) cc_final: 0.8231 (tmm) REVERT: 5A 598 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.8192 (tt0) REVERT: 5A 615 ASN cc_start: 0.8198 (t0) cc_final: 0.7984 (t0) REVERT: 5A 660 ASP cc_start: 0.8074 (m-30) cc_final: 0.7612 (m-30) REVERT: 5B 14 ILE cc_start: 0.8791 (OUTLIER) cc_final: 0.8486 (mp) REVERT: 5B 41 LYS cc_start: 0.7829 (mtpt) cc_final: 0.7566 (mmtt) REVERT: 5B 105 MET cc_start: 0.8475 (OUTLIER) cc_final: 0.8081 (tpt) REVERT: 5B 249 ASP cc_start: 0.8017 (OUTLIER) cc_final: 0.7807 (m-30) REVERT: 5B 371 SER cc_start: 0.7427 (t) cc_final: 0.7122 (m) REVERT: 5B 585 ARG cc_start: 0.8831 (OUTLIER) cc_final: 0.6464 (ptp-170) REVERT: 5B 595 MET cc_start: 0.8804 (tmm) cc_final: 0.8378 (tmm) REVERT: 5B 649 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8551 (mtpt) REVERT: 5B 660 ASP cc_start: 0.8233 (m-30) cc_final: 0.7903 (m-30) REVERT: 5C 344 ASP cc_start: 0.6307 (m-30) cc_final: 0.5941 (m-30) REVERT: 5C 547 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7832 (mt-10) REVERT: 5C 595 MET cc_start: 0.8569 (tmm) cc_final: 0.8352 (tmm) REVERT: 5C 598 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7895 (tt0) REVERT: 5C 605 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7476 (mt-10) REVERT: 5C 615 ASN cc_start: 0.8234 (OUTLIER) cc_final: 0.8015 (t0) REVERT: 5D 16 LYS cc_start: 0.8619 (OUTLIER) cc_final: 0.8238 (mttt) REVERT: 5D 344 ASP cc_start: 0.6741 (m-30) cc_final: 0.6319 (m-30) REVERT: 5D 347 GLU cc_start: 0.6883 (mm-30) cc_final: 0.6264 (mm-30) REVERT: 5D 595 MET cc_start: 0.8616 (tmm) cc_final: 0.8229 (tmm) REVERT: 5D 598 GLU cc_start: 0.8430 (OUTLIER) cc_final: 0.8134 (tt0) REVERT: 5D 615 ASN cc_start: 0.8219 (t0) cc_final: 0.8003 (t0) REVERT: 5D 641 LYS cc_start: 0.8496 (OUTLIER) cc_final: 0.8268 (ptmm) REVERT: 5E 14 ILE cc_start: 0.8796 (OUTLIER) cc_final: 0.8500 (mp) REVERT: 5E 41 LYS cc_start: 0.7869 (mtpt) cc_final: 0.7581 (mmtt) REVERT: 5E 105 MET cc_start: 0.8467 (OUTLIER) cc_final: 0.8021 (tpt) REVERT: 5E 249 ASP cc_start: 0.7840 (OUTLIER) cc_final: 0.7628 (m-30) REVERT: 5E 344 ASP cc_start: 0.6458 (m-30) cc_final: 0.6228 (m-30) REVERT: 5E 371 SER cc_start: 0.7507 (t) cc_final: 0.7280 (m) REVERT: 5E 595 MET cc_start: 0.8821 (tmm) cc_final: 0.8360 (tmm) REVERT: 5E 649 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8490 (mtpt) REVERT: 5E 660 ASP cc_start: 0.8166 (m-30) cc_final: 0.7909 (m-30) REVERT: 5F 344 ASP cc_start: 0.6325 (m-30) cc_final: 0.5915 (m-30) REVERT: 5F 347 GLU cc_start: 0.6678 (mt-10) cc_final: 0.6204 (mt-10) REVERT: 5F 598 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7896 (tt0) REVERT: 5F 605 GLU cc_start: 0.7739 (OUTLIER) cc_final: 0.7475 (mt-10) REVERT: 5F 615 ASN cc_start: 0.8223 (OUTLIER) cc_final: 0.8007 (t0) outliers start: 219 outliers final: 140 residues processed: 1025 average time/residue: 1.6589 time to fit residues: 2302.8246 Evaluate side-chains 1077 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 872 time to evaluate : 7.873 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 79 LEU Chi-restraints excluded: chain 3A residue 82 THR Chi-restraints excluded: chain 3A residue 91 THR Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 132 SER Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 334 SER Chi-restraints excluded: chain 3A residue 420 ASN Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 563 SER Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3A residue 649 LYS Chi-restraints excluded: chain 3B residue 40 THR Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 80 THR Chi-restraints excluded: chain 3B residue 82 THR Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 254 GLN Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 598 GLU Chi-restraints excluded: chain 3B residue 605 GLU Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 154 LYS Chi-restraints excluded: chain 3C residue 239 GLN Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 334 SER Chi-restraints excluded: chain 3C residue 420 ASN Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 78 LYS Chi-restraints excluded: chain 3D residue 82 THR Chi-restraints excluded: chain 3D residue 91 THR Chi-restraints excluded: chain 3D residue 105 MET Chi-restraints excluded: chain 3D residue 132 SER Chi-restraints excluded: chain 3D residue 154 LYS Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 334 SER Chi-restraints excluded: chain 3D residue 420 ASN Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 563 SER Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3E residue 40 THR Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 80 THR Chi-restraints excluded: chain 3E residue 82 THR Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 254 GLN Chi-restraints excluded: chain 3E residue 334 SER Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 598 GLU Chi-restraints excluded: chain 3E residue 605 GLU Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 154 LYS Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 420 ASN Chi-restraints excluded: chain 3F residue 598 GLU Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 4A residue 40 THR Chi-restraints excluded: chain 4A residue 57 SER Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 82 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 154 LYS Chi-restraints excluded: chain 4A residue 481 ILE Chi-restraints excluded: chain 4A residue 585 ARG Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 57 SER Chi-restraints excluded: chain 4B residue 80 THR Chi-restraints excluded: chain 4B residue 82 THR Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 481 ILE Chi-restraints excluded: chain 4B residue 585 ARG Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 57 SER Chi-restraints excluded: chain 4C residue 82 THR Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 481 ILE Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 57 SER Chi-restraints excluded: chain 4D residue 78 LYS Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 82 THR Chi-restraints excluded: chain 4D residue 154 LYS Chi-restraints excluded: chain 4D residue 352 ASP Chi-restraints excluded: chain 4D residue 481 ILE Chi-restraints excluded: chain 4D residue 585 ARG Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 57 SER Chi-restraints excluded: chain 4E residue 61 ASP Chi-restraints excluded: chain 4E residue 82 THR Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 476 ARG Chi-restraints excluded: chain 4E residue 481 ILE Chi-restraints excluded: chain 4E residue 585 ARG Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 57 SER Chi-restraints excluded: chain 4F residue 82 THR Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 481 ILE Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 598 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 16 LYS Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 82 THR Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 420 ASN Chi-restraints excluded: chain 5A residue 563 SER Chi-restraints excluded: chain 5A residue 598 GLU Chi-restraints excluded: chain 5B residue 14 ILE Chi-restraints excluded: chain 5B residue 20 SER Chi-restraints excluded: chain 5B residue 43 SER Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 78 LYS Chi-restraints excluded: chain 5B residue 82 THR Chi-restraints excluded: chain 5B residue 105 MET Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 420 ASN Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 563 SER Chi-restraints excluded: chain 5B residue 585 ARG Chi-restraints excluded: chain 5B residue 629 ILE Chi-restraints excluded: chain 5B residue 641 LYS Chi-restraints excluded: chain 5B residue 649 LYS Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 78 LYS Chi-restraints excluded: chain 5C residue 82 THR Chi-restraints excluded: chain 5C residue 254 GLN Chi-restraints excluded: chain 5C residue 420 ASN Chi-restraints excluded: chain 5C residue 547 GLU Chi-restraints excluded: chain 5C residue 563 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5C residue 629 ILE Chi-restraints excluded: chain 5D residue 16 LYS Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 82 THR Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 420 ASN Chi-restraints excluded: chain 5D residue 563 SER Chi-restraints excluded: chain 5D residue 598 GLU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 14 ILE Chi-restraints excluded: chain 5E residue 20 SER Chi-restraints excluded: chain 5E residue 43 SER Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 78 LYS Chi-restraints excluded: chain 5E residue 82 THR Chi-restraints excluded: chain 5E residue 105 MET Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 420 ASN Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 563 SER Chi-restraints excluded: chain 5E residue 629 ILE Chi-restraints excluded: chain 5E residue 649 LYS Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 82 THR Chi-restraints excluded: chain 5F residue 254 GLN Chi-restraints excluded: chain 5F residue 420 ASN Chi-restraints excluded: chain 5F residue 563 SER Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 615 ASN Chi-restraints excluded: chain 5F residue 629 ILE Chi-restraints excluded: chain 5F residue 649 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 690 optimal weight: 50.0000 chunk 1111 optimal weight: 4.9990 chunk 678 optimal weight: 40.0000 chunk 527 optimal weight: 1.9990 chunk 772 optimal weight: 9.9990 chunk 1165 optimal weight: 1.9990 chunk 1072 optimal weight: 20.0000 chunk 928 optimal weight: 10.0000 chunk 96 optimal weight: 8.9990 chunk 716 optimal weight: 8.9990 chunk 569 optimal weight: 3.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 93 ASN 3A 654 GLN 3B 93 ASN 3C 470 ASN 3D 93 ASN 3D 350 ASN 3D 654 GLN 3E 93 ASN 3F 470 ASN 4B 202 GLN 4E 202 GLN 5C 327 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8445 moved from start: 0.2716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 92880 Z= 0.247 Angle : 0.672 11.208 126504 Z= 0.368 Chirality : 0.047 0.185 14580 Planarity : 0.005 0.054 16596 Dihedral : 4.968 24.684 12600 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 3.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 2.31 % Allowed : 11.78 % Favored : 85.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.08), residues: 11736 helix: 1.50 (0.08), residues: 4752 sheet: 0.98 (0.14), residues: 1278 loop : -1.27 (0.08), residues: 5706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP4F 523 HIS 0.007 0.001 HIS5B 687 PHE 0.027 0.002 PHE3E 37 TYR 0.021 0.002 TYR3E 179 ARG 0.007 0.001 ARG5B 585 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23472 Ramachandran restraints generated. 11736 Oldfield, 0 Emsley, 11736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1111 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 884 time to evaluate : 7.874 Fit side-chains REVERT: 3A 79 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8277 (mp) REVERT: 3A 202 GLN cc_start: 0.8196 (OUTLIER) cc_final: 0.7806 (mp10) REVERT: 3A 489 TYR cc_start: 0.8757 (t80) cc_final: 0.8479 (t80) REVERT: 3A 598 GLU cc_start: 0.8565 (OUTLIER) cc_final: 0.8327 (tt0) REVERT: 3A 605 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7290 (mt-10) REVERT: 3A 615 ASN cc_start: 0.8032 (t0) cc_final: 0.7809 (t0) REVERT: 3B 79 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8362 (mp) REVERT: 3B 130 ASP cc_start: 0.8142 (OUTLIER) cc_final: 0.7884 (m-30) REVERT: 3B 254 GLN cc_start: 0.8570 (OUTLIER) cc_final: 0.8322 (pt0) REVERT: 3B 598 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7897 (tt0) REVERT: 3B 605 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7297 (mt-10) REVERT: 3C 79 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8351 (mp) REVERT: 3C 598 GLU cc_start: 0.8431 (OUTLIER) cc_final: 0.8170 (tt0) REVERT: 3C 605 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7090 (mt-10) REVERT: 3C 623 MET cc_start: 0.8854 (ttp) cc_final: 0.8186 (ttp) REVERT: 3C 625 GLU cc_start: 0.8292 (mt-10) cc_final: 0.8010 (mt-10) REVERT: 3C 641 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.8116 (ptmt) REVERT: 3D 79 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8283 (mp) REVERT: 3D 146 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7885 (mm-30) REVERT: 3D 202 GLN cc_start: 0.8183 (OUTLIER) cc_final: 0.7817 (mp10) REVERT: 3D 598 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.8329 (tt0) REVERT: 3D 605 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7246 (mt-10) REVERT: 3E 79 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8363 (mp) REVERT: 3E 130 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7888 (m-30) REVERT: 3E 254 GLN cc_start: 0.8569 (OUTLIER) cc_final: 0.8320 (pt0) REVERT: 3E 598 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7854 (tt0) REVERT: 3E 605 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7285 (mt-10) REVERT: 3F 79 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8348 (mp) REVERT: 3F 598 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.8119 (tt0) REVERT: 3F 605 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.7101 (mt-10) REVERT: 3F 623 MET cc_start: 0.8866 (ttp) cc_final: 0.8210 (ttp) REVERT: 3F 641 LYS cc_start: 0.8362 (OUTLIER) cc_final: 0.8113 (ptmt) REVERT: 4A 78 LYS cc_start: 0.8475 (OUTLIER) cc_final: 0.7905 (tppp) REVERT: 4A 98 THR cc_start: 0.8495 (p) cc_final: 0.8078 (t) REVERT: 4A 154 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.8306 (mtpp) REVERT: 4A 347 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6695 (mm-30) REVERT: 4A 477 LEU cc_start: 0.8573 (mt) cc_final: 0.8345 (mt) REVERT: 4A 585 ARG cc_start: 0.8869 (OUTLIER) cc_final: 0.8031 (ptp-170) REVERT: 4A 605 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7418 (mt-10) REVERT: 4A 689 MET cc_start: 0.7997 (tpt) cc_final: 0.7689 (mmt) REVERT: 4B 154 LYS cc_start: 0.8739 (OUTLIER) cc_final: 0.8233 (mtpp) REVERT: 4B 598 GLU cc_start: 0.8492 (OUTLIER) cc_final: 0.8213 (tt0) REVERT: 4B 605 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7479 (mp0) REVERT: 4B 621 ARG cc_start: 0.8401 (OUTLIER) cc_final: 0.8021 (ttt-90) REVERT: 4C 61 ASP cc_start: 0.8134 (m-30) cc_final: 0.7711 (m-30) REVERT: 4C 598 GLU cc_start: 0.8535 (OUTLIER) cc_final: 0.8303 (tt0) REVERT: 4C 605 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7316 (mt-10) REVERT: 4D 78 LYS cc_start: 0.8555 (OUTLIER) cc_final: 0.7967 (tppp) REVERT: 4D 98 THR cc_start: 0.8486 (p) cc_final: 0.8085 (t) REVERT: 4D 154 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8301 (mtpp) REVERT: 4D 347 GLU cc_start: 0.7003 (mm-30) cc_final: 0.6708 (mm-30) REVERT: 4D 477 LEU cc_start: 0.8616 (mt) cc_final: 0.8351 (mt) REVERT: 4D 585 ARG cc_start: 0.8872 (OUTLIER) cc_final: 0.8041 (ptp-170) REVERT: 4D 605 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7416 (mt-10) REVERT: 4D 689 MET cc_start: 0.7994 (tpt) cc_final: 0.7693 (mmt) REVERT: 4E 154 LYS cc_start: 0.8746 (OUTLIER) cc_final: 0.8240 (mtpp) REVERT: 4E 598 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.8197 (tt0) REVERT: 4E 605 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7482 (mp0) REVERT: 4E 621 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8034 (ttt-90) REVERT: 4F 61 ASP cc_start: 0.8137 (m-30) cc_final: 0.7717 (m-30) REVERT: 4F 411 GLU cc_start: 0.6493 (OUTLIER) cc_final: 0.5900 (mt-10) REVERT: 4F 598 GLU cc_start: 0.8529 (OUTLIER) cc_final: 0.8276 (tt0) REVERT: 4F 605 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7169 (mt-10) REVERT: 5A 16 LYS cc_start: 0.8629 (OUTLIER) cc_final: 0.8249 (mttt) REVERT: 5A 344 ASP cc_start: 0.6746 (m-30) cc_final: 0.6331 (m-30) REVERT: 5A 347 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6232 (mm-30) REVERT: 5A 595 MET cc_start: 0.8595 (tmm) cc_final: 0.8202 (tmm) REVERT: 5A 598 GLU cc_start: 0.8479 (OUTLIER) cc_final: 0.8197 (tt0) REVERT: 5A 615 ASN cc_start: 0.8243 (t0) cc_final: 0.8028 (t0) REVERT: 5A 660 ASP cc_start: 0.8068 (m-30) cc_final: 0.7611 (m-30) REVERT: 5B 14 ILE cc_start: 0.8790 (OUTLIER) cc_final: 0.8502 (mp) REVERT: 5B 41 LYS cc_start: 0.7887 (mtpt) cc_final: 0.7611 (mmtt) REVERT: 5B 105 MET cc_start: 0.8514 (OUTLIER) cc_final: 0.8093 (tpt) REVERT: 5B 249 ASP cc_start: 0.8023 (OUTLIER) cc_final: 0.7816 (m-30) REVERT: 5B 371 SER cc_start: 0.7427 (t) cc_final: 0.7128 (m) REVERT: 5B 585 ARG cc_start: 0.8863 (OUTLIER) cc_final: 0.6482 (ptp-170) REVERT: 5B 595 MET cc_start: 0.8787 (tmm) cc_final: 0.8371 (tmm) REVERT: 5B 649 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8555 (mtpt) REVERT: 5B 660 ASP cc_start: 0.8256 (m-30) cc_final: 0.7956 (m-30) REVERT: 5C 344 ASP cc_start: 0.6395 (m-30) cc_final: 0.6017 (m-30) REVERT: 5C 547 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7831 (mt-10) REVERT: 5C 595 MET cc_start: 0.8601 (tmm) cc_final: 0.8309 (tmm) REVERT: 5C 598 GLU cc_start: 0.8202 (OUTLIER) cc_final: 0.7881 (tt0) REVERT: 5C 605 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7549 (mp0) REVERT: 5C 615 ASN cc_start: 0.8239 (OUTLIER) cc_final: 0.8018 (t0) REVERT: 5D 16 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8249 (mttt) REVERT: 5D 344 ASP cc_start: 0.6741 (m-30) cc_final: 0.6325 (m-30) REVERT: 5D 347 GLU cc_start: 0.6941 (mm-30) cc_final: 0.6232 (mm-30) REVERT: 5D 380 ASP cc_start: 0.5460 (OUTLIER) cc_final: 0.4902 (p0) REVERT: 5D 595 MET cc_start: 0.8606 (tmm) cc_final: 0.8202 (tmm) REVERT: 5D 598 GLU cc_start: 0.8437 (OUTLIER) cc_final: 0.8142 (tt0) REVERT: 5D 615 ASN cc_start: 0.8263 (t0) cc_final: 0.8048 (t0) REVERT: 5D 641 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8261 (ptmm) REVERT: 5E 14 ILE cc_start: 0.8812 (OUTLIER) cc_final: 0.8521 (mp) REVERT: 5E 41 LYS cc_start: 0.7923 (mtpt) cc_final: 0.7616 (mmtt) REVERT: 5E 105 MET cc_start: 0.8516 (OUTLIER) cc_final: 0.8038 (tpt) REVERT: 5E 249 ASP cc_start: 0.8024 (OUTLIER) cc_final: 0.7819 (m-30) REVERT: 5E 344 ASP cc_start: 0.6462 (m-30) cc_final: 0.6231 (m-30) REVERT: 5E 371 SER cc_start: 0.7508 (t) cc_final: 0.7290 (m) REVERT: 5E 595 MET cc_start: 0.8805 (tmm) cc_final: 0.8356 (tmm) REVERT: 5E 649 LYS cc_start: 0.8768 (OUTLIER) cc_final: 0.8530 (mtpt) REVERT: 5E 660 ASP cc_start: 0.8158 (m-30) cc_final: 0.7870 (m-30) REVERT: 5F 344 ASP cc_start: 0.6403 (m-30) cc_final: 0.5984 (m-30) REVERT: 5F 347 GLU cc_start: 0.6711 (mt-10) cc_final: 0.6253 (mt-10) REVERT: 5F 598 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.7883 (tt0) REVERT: 5F 605 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7551 (mp0) REVERT: 5F 615 ASN cc_start: 0.8228 (OUTLIER) cc_final: 0.8008 (t0) outliers start: 227 outliers final: 150 residues processed: 1029 average time/residue: 1.6331 time to fit residues: 2273.5329 Evaluate side-chains 1092 residues out of total 10116 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 873 time to evaluate : 7.883 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3A residue 40 THR Chi-restraints excluded: chain 3A residue 78 LYS Chi-restraints excluded: chain 3A residue 79 LEU Chi-restraints excluded: chain 3A residue 82 THR Chi-restraints excluded: chain 3A residue 91 THR Chi-restraints excluded: chain 3A residue 105 MET Chi-restraints excluded: chain 3A residue 132 SER Chi-restraints excluded: chain 3A residue 154 LYS Chi-restraints excluded: chain 3A residue 202 GLN Chi-restraints excluded: chain 3A residue 249 ASP Chi-restraints excluded: chain 3A residue 334 SER Chi-restraints excluded: chain 3A residue 420 ASN Chi-restraints excluded: chain 3A residue 494 LEU Chi-restraints excluded: chain 3A residue 563 SER Chi-restraints excluded: chain 3A residue 598 GLU Chi-restraints excluded: chain 3A residue 605 GLU Chi-restraints excluded: chain 3A residue 649 LYS Chi-restraints excluded: chain 3B residue 40 THR Chi-restraints excluded: chain 3B residue 79 LEU Chi-restraints excluded: chain 3B residue 80 THR Chi-restraints excluded: chain 3B residue 82 THR Chi-restraints excluded: chain 3B residue 105 MET Chi-restraints excluded: chain 3B residue 130 ASP Chi-restraints excluded: chain 3B residue 154 LYS Chi-restraints excluded: chain 3B residue 254 GLN Chi-restraints excluded: chain 3B residue 334 SER Chi-restraints excluded: chain 3B residue 477 LEU Chi-restraints excluded: chain 3B residue 598 GLU Chi-restraints excluded: chain 3B residue 605 GLU Chi-restraints excluded: chain 3C residue 79 LEU Chi-restraints excluded: chain 3C residue 80 THR Chi-restraints excluded: chain 3C residue 82 THR Chi-restraints excluded: chain 3C residue 135 GLU Chi-restraints excluded: chain 3C residue 154 LYS Chi-restraints excluded: chain 3C residue 239 GLN Chi-restraints excluded: chain 3C residue 249 ASP Chi-restraints excluded: chain 3C residue 334 SER Chi-restraints excluded: chain 3C residue 420 ASN Chi-restraints excluded: chain 3C residue 598 GLU Chi-restraints excluded: chain 3C residue 605 GLU Chi-restraints excluded: chain 3C residue 641 LYS Chi-restraints excluded: chain 3D residue 40 THR Chi-restraints excluded: chain 3D residue 78 LYS Chi-restraints excluded: chain 3D residue 79 LEU Chi-restraints excluded: chain 3D residue 82 THR Chi-restraints excluded: chain 3D residue 91 THR Chi-restraints excluded: chain 3D residue 105 MET Chi-restraints excluded: chain 3D residue 132 SER Chi-restraints excluded: chain 3D residue 154 LYS Chi-restraints excluded: chain 3D residue 202 GLN Chi-restraints excluded: chain 3D residue 249 ASP Chi-restraints excluded: chain 3D residue 334 SER Chi-restraints excluded: chain 3D residue 420 ASN Chi-restraints excluded: chain 3D residue 494 LEU Chi-restraints excluded: chain 3D residue 563 SER Chi-restraints excluded: chain 3D residue 598 GLU Chi-restraints excluded: chain 3D residue 605 GLU Chi-restraints excluded: chain 3E residue 40 THR Chi-restraints excluded: chain 3E residue 79 LEU Chi-restraints excluded: chain 3E residue 80 THR Chi-restraints excluded: chain 3E residue 82 THR Chi-restraints excluded: chain 3E residue 105 MET Chi-restraints excluded: chain 3E residue 130 ASP Chi-restraints excluded: chain 3E residue 154 LYS Chi-restraints excluded: chain 3E residue 254 GLN Chi-restraints excluded: chain 3E residue 334 SER Chi-restraints excluded: chain 3E residue 477 LEU Chi-restraints excluded: chain 3E residue 598 GLU Chi-restraints excluded: chain 3E residue 605 GLU Chi-restraints excluded: chain 3F residue 79 LEU Chi-restraints excluded: chain 3F residue 80 THR Chi-restraints excluded: chain 3F residue 82 THR Chi-restraints excluded: chain 3F residue 135 GLU Chi-restraints excluded: chain 3F residue 154 LYS Chi-restraints excluded: chain 3F residue 249 ASP Chi-restraints excluded: chain 3F residue 334 SER Chi-restraints excluded: chain 3F residue 420 ASN Chi-restraints excluded: chain 3F residue 598 GLU Chi-restraints excluded: chain 3F residue 605 GLU Chi-restraints excluded: chain 3F residue 641 LYS Chi-restraints excluded: chain 4A residue 40 THR Chi-restraints excluded: chain 4A residue 57 SER Chi-restraints excluded: chain 4A residue 78 LYS Chi-restraints excluded: chain 4A residue 80 THR Chi-restraints excluded: chain 4A residue 82 THR Chi-restraints excluded: chain 4A residue 134 SER Chi-restraints excluded: chain 4A residue 154 LYS Chi-restraints excluded: chain 4A residue 352 ASP Chi-restraints excluded: chain 4A residue 481 ILE Chi-restraints excluded: chain 4A residue 585 ARG Chi-restraints excluded: chain 4A residue 605 GLU Chi-restraints excluded: chain 4B residue 80 THR Chi-restraints excluded: chain 4B residue 82 THR Chi-restraints excluded: chain 4B residue 105 MET Chi-restraints excluded: chain 4B residue 136 THR Chi-restraints excluded: chain 4B residue 154 LYS Chi-restraints excluded: chain 4B residue 249 ASP Chi-restraints excluded: chain 4B residue 481 ILE Chi-restraints excluded: chain 4B residue 585 ARG Chi-restraints excluded: chain 4B residue 598 GLU Chi-restraints excluded: chain 4B residue 605 GLU Chi-restraints excluded: chain 4B residue 621 ARG Chi-restraints excluded: chain 4C residue 57 SER Chi-restraints excluded: chain 4C residue 82 THR Chi-restraints excluded: chain 4C residue 130 ASP Chi-restraints excluded: chain 4C residue 136 THR Chi-restraints excluded: chain 4C residue 254 GLN Chi-restraints excluded: chain 4C residue 256 LEU Chi-restraints excluded: chain 4C residue 481 ILE Chi-restraints excluded: chain 4C residue 494 LEU Chi-restraints excluded: chain 4C residue 598 GLU Chi-restraints excluded: chain 4C residue 605 GLU Chi-restraints excluded: chain 4D residue 40 THR Chi-restraints excluded: chain 4D residue 57 SER Chi-restraints excluded: chain 4D residue 78 LYS Chi-restraints excluded: chain 4D residue 80 THR Chi-restraints excluded: chain 4D residue 82 THR Chi-restraints excluded: chain 4D residue 154 LYS Chi-restraints excluded: chain 4D residue 352 ASP Chi-restraints excluded: chain 4D residue 481 ILE Chi-restraints excluded: chain 4D residue 585 ARG Chi-restraints excluded: chain 4D residue 605 GLU Chi-restraints excluded: chain 4E residue 57 SER Chi-restraints excluded: chain 4E residue 61 ASP Chi-restraints excluded: chain 4E residue 82 THR Chi-restraints excluded: chain 4E residue 134 SER Chi-restraints excluded: chain 4E residue 136 THR Chi-restraints excluded: chain 4E residue 154 LYS Chi-restraints excluded: chain 4E residue 249 ASP Chi-restraints excluded: chain 4E residue 481 ILE Chi-restraints excluded: chain 4E residue 585 ARG Chi-restraints excluded: chain 4E residue 598 GLU Chi-restraints excluded: chain 4E residue 605 GLU Chi-restraints excluded: chain 4E residue 621 ARG Chi-restraints excluded: chain 4F residue 57 SER Chi-restraints excluded: chain 4F residue 82 THR Chi-restraints excluded: chain 4F residue 130 ASP Chi-restraints excluded: chain 4F residue 136 THR Chi-restraints excluded: chain 4F residue 256 LEU Chi-restraints excluded: chain 4F residue 411 GLU Chi-restraints excluded: chain 4F residue 481 ILE Chi-restraints excluded: chain 4F residue 494 LEU Chi-restraints excluded: chain 4F residue 547 GLU Chi-restraints excluded: chain 4F residue 598 GLU Chi-restraints excluded: chain 4F residue 605 GLU Chi-restraints excluded: chain 5A residue 16 LYS Chi-restraints excluded: chain 5A residue 57 SER Chi-restraints excluded: chain 5A residue 82 THR Chi-restraints excluded: chain 5A residue 134 SER Chi-restraints excluded: chain 5A residue 136 THR Chi-restraints excluded: chain 5A residue 420 ASN Chi-restraints excluded: chain 5A residue 494 LEU Chi-restraints excluded: chain 5A residue 563 SER Chi-restraints excluded: chain 5A residue 598 GLU Chi-restraints excluded: chain 5B residue 14 ILE Chi-restraints excluded: chain 5B residue 20 SER Chi-restraints excluded: chain 5B residue 43 SER Chi-restraints excluded: chain 5B residue 57 SER Chi-restraints excluded: chain 5B residue 78 LYS Chi-restraints excluded: chain 5B residue 82 THR Chi-restraints excluded: chain 5B residue 105 MET Chi-restraints excluded: chain 5B residue 136 THR Chi-restraints excluded: chain 5B residue 249 ASP Chi-restraints excluded: chain 5B residue 420 ASN Chi-restraints excluded: chain 5B residue 547 GLU Chi-restraints excluded: chain 5B residue 563 SER Chi-restraints excluded: chain 5B residue 585 ARG Chi-restraints excluded: chain 5B residue 629 ILE Chi-restraints excluded: chain 5B residue 641 LYS Chi-restraints excluded: chain 5B residue 649 LYS Chi-restraints excluded: chain 5C residue 57 SER Chi-restraints excluded: chain 5C residue 78 LYS Chi-restraints excluded: chain 5C residue 82 THR Chi-restraints excluded: chain 5C residue 249 ASP Chi-restraints excluded: chain 5C residue 254 GLN Chi-restraints excluded: chain 5C residue 420 ASN Chi-restraints excluded: chain 5C residue 547 GLU Chi-restraints excluded: chain 5C residue 563 SER Chi-restraints excluded: chain 5C residue 598 GLU Chi-restraints excluded: chain 5C residue 605 GLU Chi-restraints excluded: chain 5C residue 615 ASN Chi-restraints excluded: chain 5C residue 629 ILE Chi-restraints excluded: chain 5C residue 649 LYS Chi-restraints excluded: chain 5D residue 16 LYS Chi-restraints excluded: chain 5D residue 57 SER Chi-restraints excluded: chain 5D residue 82 THR Chi-restraints excluded: chain 5D residue 134 SER Chi-restraints excluded: chain 5D residue 136 THR Chi-restraints excluded: chain 5D residue 249 ASP Chi-restraints excluded: chain 5D residue 380 ASP Chi-restraints excluded: chain 5D residue 420 ASN Chi-restraints excluded: chain 5D residue 494 LEU Chi-restraints excluded: chain 5D residue 563 SER Chi-restraints excluded: chain 5D residue 598 GLU Chi-restraints excluded: chain 5D residue 641 LYS Chi-restraints excluded: chain 5E residue 14 ILE Chi-restraints excluded: chain 5E residue 20 SER Chi-restraints excluded: chain 5E residue 43 SER Chi-restraints excluded: chain 5E residue 57 SER Chi-restraints excluded: chain 5E residue 78 LYS Chi-restraints excluded: chain 5E residue 82 THR Chi-restraints excluded: chain 5E residue 105 MET Chi-restraints excluded: chain 5E residue 136 THR Chi-restraints excluded: chain 5E residue 249 ASP Chi-restraints excluded: chain 5E residue 420 ASN Chi-restraints excluded: chain 5E residue 547 GLU Chi-restraints excluded: chain 5E residue 563 SER Chi-restraints excluded: chain 5E residue 629 ILE Chi-restraints excluded: chain 5E residue 649 LYS Chi-restraints excluded: chain 5F residue 57 SER Chi-restraints excluded: chain 5F residue 82 THR Chi-restraints excluded: chain 5F residue 254 GLN Chi-restraints excluded: chain 5F residue 420 ASN Chi-restraints excluded: chain 5F residue 563 SER Chi-restraints excluded: chain 5F residue 598 GLU Chi-restraints excluded: chain 5F residue 605 GLU Chi-restraints excluded: chain 5F residue 615 ASN Chi-restraints excluded: chain 5F residue 629 ILE Chi-restraints excluded: chain 5F residue 649 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 737 optimal weight: 6.9990 chunk 988 optimal weight: 1.9990 chunk 284 optimal weight: 3.9990 chunk 855 optimal weight: 9.9990 chunk 137 optimal weight: 4.9990 chunk 257 optimal weight: 7.9990 chunk 929 optimal weight: 9.9990 chunk 389 optimal weight: 3.9990 chunk 954 optimal weight: 20.0000 chunk 117 optimal weight: 2.9990 chunk 171 optimal weight: 30.0000 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3A 93 ASN 3A 654 GLN 3B 93 ASN 3C 470 ASN 3D 93 ASN 3D 654 GLN 3E 93 ASN 3F 470 ASN 4B 202 GLN 4E 202 GLN 5C 327 ASN 5F 327 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.178295 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.129978 restraints weight = 78783.470| |-----------------------------------------------------------------------------| r_work (start): 0.3203 rms_B_bonded: 2.59 r_work: 0.2998 rms_B_bonded: 1.98 restraints_weight: 0.5000 r_work: 0.2950 rms_B_bonded: 2.43 restraints_weight: 0.2500 r_work: 0.2827 rms_B_bonded: 4.64 restraints_weight: 0.1250 r_work (final): 0.2827 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8645 moved from start: 0.2750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 92880 Z= 0.216 Angle : 0.629 10.162 126504 Z= 0.344 Chirality : 0.046 0.169 14580 Planarity : 0.005 0.054 16596 Dihedral : 4.886 23.628 12600 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 2.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 2.28 % Allowed : 11.95 % Favored : 85.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.33 (0.08), residues: 11736 helix: 1.61 (0.08), residues: 4752 sheet: 1.01 (0.14), residues: 1278 loop : -1.24 (0.08), residues: 5706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP4F 523 HIS 0.006 0.001 HIS5E 687 PHE 0.025 0.002 PHE4A 175 TYR 0.019 0.002 TYR4C 179 ARG 0.006 0.001 ARG5B 585 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34638.09 seconds wall clock time: 597 minutes 44.19 seconds (35864.19 seconds total)