Starting phenix.real_space_refine on Tue Nov 14 23:28:36 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/11_2023/6yn6_10850_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/11_2023/6yn6_10850.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.28 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/11_2023/6yn6_10850.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/11_2023/6yn6_10850.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/11_2023/6yn6_10850_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/11_2023/6yn6_10850_updated.pdb" } resolution = 3.28 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= 0.024 sd= 0.192 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: 5 Type Number sf(0) Gaussians P 20 5.49 5 S 740 5.16 5 C 72800 2.51 5 N 18960 2.21 5 O 21240 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 58": "OD1" <-> "OD2" Residue "A GLU 65": "OE1" <-> "OE2" Residue "A PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 112": "OD1" <-> "OD2" Residue "A PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 186": "OE1" <-> "OE2" Residue "A TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 291": "OE1" <-> "OE2" Residue "A TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 344": "OE1" <-> "OE2" Residue "A GLU 355": "OE1" <-> "OE2" Residue "A GLU 499": "OE1" <-> "OE2" Residue "A ASP 542": "OD1" <-> "OD2" Residue "A GLU 588": "OE1" <-> "OE2" Residue "A PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 670": "NH1" <-> "NH2" Residue "A TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 58": "OD1" <-> "OD2" Residue "B GLU 65": "OE1" <-> "OE2" Residue "B PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 112": "OD1" <-> "OD2" Residue "B PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 186": "OE1" <-> "OE2" Residue "B TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 291": "OE1" <-> "OE2" Residue "B TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 344": "OE1" <-> "OE2" Residue "B GLU 355": "OE1" <-> "OE2" Residue "B GLU 499": "OE1" <-> "OE2" Residue "B ASP 542": "OD1" <-> "OD2" Residue "B GLU 588": "OE1" <-> "OE2" Residue "B PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 670": "NH1" <-> "NH2" Residue "B TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 58": "OD1" <-> "OD2" Residue "C GLU 65": "OE1" <-> "OE2" Residue "C PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 112": "OD1" <-> "OD2" Residue "C PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 186": "OE1" <-> "OE2" Residue "C TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 291": "OE1" <-> "OE2" Residue "C TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 344": "OE1" <-> "OE2" Residue "C GLU 355": "OE1" <-> "OE2" Residue "C GLU 499": "OE1" <-> "OE2" Residue "C ASP 542": "OD1" <-> "OD2" Residue "C GLU 588": "OE1" <-> "OE2" Residue "C PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 670": "NH1" <-> "NH2" Residue "C TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 58": "OD1" <-> "OD2" Residue "D GLU 65": "OE1" <-> "OE2" Residue "D PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 112": "OD1" <-> "OD2" Residue "D PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 186": "OE1" <-> "OE2" Residue "D TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 291": "OE1" <-> "OE2" Residue "D TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 344": "OE1" <-> "OE2" Residue "D GLU 355": "OE1" <-> "OE2" Residue "D GLU 499": "OE1" <-> "OE2" Residue "D ASP 542": "OD1" <-> "OD2" Residue "D GLU 588": "OE1" <-> "OE2" Residue "D PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 670": "NH1" <-> "NH2" Residue "D TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 58": "OD1" <-> "OD2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 112": "OD1" <-> "OD2" Residue "E PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 186": "OE1" <-> "OE2" Residue "E TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 291": "OE1" <-> "OE2" Residue "E TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 344": "OE1" <-> "OE2" Residue "E GLU 355": "OE1" <-> "OE2" Residue "E GLU 499": "OE1" <-> "OE2" Residue "E ASP 542": "OD1" <-> "OD2" Residue "E GLU 588": "OE1" <-> "OE2" Residue "E PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 670": "NH1" <-> "NH2" Residue "E TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 58": "OD1" <-> "OD2" Residue "F GLU 65": "OE1" <-> "OE2" Residue "F PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 112": "OD1" <-> "OD2" Residue "F PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 186": "OE1" <-> "OE2" Residue "F TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 291": "OE1" <-> "OE2" Residue "F TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 344": "OE1" <-> "OE2" Residue "F GLU 355": "OE1" <-> "OE2" Residue "F GLU 499": "OE1" <-> "OE2" Residue "F ASP 542": "OD1" <-> "OD2" Residue "F GLU 588": "OE1" <-> "OE2" Residue "F PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 670": "NH1" <-> "NH2" Residue "F TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 58": "OD1" <-> "OD2" Residue "G GLU 65": "OE1" <-> "OE2" Residue "G PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 112": "OD1" <-> "OD2" Residue "G PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 186": "OE1" <-> "OE2" Residue "G TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 291": "OE1" <-> "OE2" Residue "G TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 344": "OE1" <-> "OE2" Residue "G GLU 355": "OE1" <-> "OE2" Residue "G GLU 499": "OE1" <-> "OE2" Residue "G ASP 542": "OD1" <-> "OD2" Residue "G GLU 588": "OE1" <-> "OE2" Residue "G PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 670": "NH1" <-> "NH2" Residue "G TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 58": "OD1" <-> "OD2" Residue "H GLU 65": "OE1" <-> "OE2" Residue "H PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 112": "OD1" <-> "OD2" Residue "H PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 186": "OE1" <-> "OE2" Residue "H TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 291": "OE1" <-> "OE2" Residue "H TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 344": "OE1" <-> "OE2" Residue "H GLU 355": "OE1" <-> "OE2" Residue "H GLU 499": "OE1" <-> "OE2" Residue "H ASP 542": "OD1" <-> "OD2" Residue "H GLU 588": "OE1" <-> "OE2" Residue "H PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 670": "NH1" <-> "NH2" Residue "H TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 58": "OD1" <-> "OD2" Residue "I GLU 65": "OE1" <-> "OE2" Residue "I PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 112": "OD1" <-> "OD2" Residue "I PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 186": "OE1" <-> "OE2" Residue "I TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 291": "OE1" <-> "OE2" Residue "I TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 344": "OE1" <-> "OE2" Residue "I GLU 355": "OE1" <-> "OE2" Residue "I GLU 499": "OE1" <-> "OE2" Residue "I ASP 542": "OD1" <-> "OD2" Residue "I GLU 588": "OE1" <-> "OE2" Residue "I PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 670": "NH1" <-> "NH2" Residue "I TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 58": "OD1" <-> "OD2" Residue "J GLU 65": "OE1" <-> "OE2" Residue "J PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 112": "OD1" <-> "OD2" Residue "J PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 186": "OE1" <-> "OE2" Residue "J TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 291": "OE1" <-> "OE2" Residue "J TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 344": "OE1" <-> "OE2" Residue "J GLU 355": "OE1" <-> "OE2" Residue "J GLU 499": "OE1" <-> "OE2" Residue "J ASP 542": "OD1" <-> "OD2" Residue "J GLU 588": "OE1" <-> "OE2" Residue "J PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 670": "NH1" <-> "NH2" Residue "J TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 58": "OD1" <-> "OD2" Residue "K GLU 65": "OE1" <-> "OE2" Residue "K PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 112": "OD1" <-> "OD2" Residue "K PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 186": "OE1" <-> "OE2" Residue "K TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 291": "OE1" <-> "OE2" Residue "K TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 344": "OE1" <-> "OE2" Residue "K GLU 355": "OE1" <-> "OE2" Residue "K GLU 499": "OE1" <-> "OE2" Residue "K ASP 542": "OD1" <-> "OD2" Residue "K GLU 588": "OE1" <-> "OE2" Residue "K PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 670": "NH1" <-> "NH2" Residue "K TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 58": "OD1" <-> "OD2" Residue "L GLU 65": "OE1" <-> "OE2" Residue "L PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 112": "OD1" <-> "OD2" Residue "L PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 186": "OE1" <-> "OE2" Residue "L TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 291": "OE1" <-> "OE2" Residue "L TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 344": "OE1" <-> "OE2" Residue "L GLU 355": "OE1" <-> "OE2" Residue "L GLU 499": "OE1" <-> "OE2" Residue "L ASP 542": "OD1" <-> "OD2" Residue "L GLU 588": "OE1" <-> "OE2" Residue "L PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 670": "NH1" <-> "NH2" Residue "L TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 58": "OD1" <-> "OD2" Residue "M GLU 65": "OE1" <-> "OE2" Residue "M PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 112": "OD1" <-> "OD2" Residue "M PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 186": "OE1" <-> "OE2" Residue "M TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 291": "OE1" <-> "OE2" Residue "M TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 344": "OE1" <-> "OE2" Residue "M GLU 355": "OE1" <-> "OE2" Residue "M GLU 499": "OE1" <-> "OE2" Residue "M ASP 542": "OD1" <-> "OD2" Residue "M GLU 588": "OE1" <-> "OE2" Residue "M PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 670": "NH1" <-> "NH2" Residue "M TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 58": "OD1" <-> "OD2" Residue "N GLU 65": "OE1" <-> "OE2" Residue "N PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 112": "OD1" <-> "OD2" Residue "N PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 186": "OE1" <-> "OE2" Residue "N TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 291": "OE1" <-> "OE2" Residue "N TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 344": "OE1" <-> "OE2" Residue "N GLU 355": "OE1" <-> "OE2" Residue "N GLU 499": "OE1" <-> "OE2" Residue "N ASP 542": "OD1" <-> "OD2" Residue "N GLU 588": "OE1" <-> "OE2" Residue "N PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 670": "NH1" <-> "NH2" Residue "N TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 58": "OD1" <-> "OD2" Residue "O GLU 65": "OE1" <-> "OE2" Residue "O PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 112": "OD1" <-> "OD2" Residue "O PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 186": "OE1" <-> "OE2" Residue "O TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 291": "OE1" <-> "OE2" Residue "O TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 344": "OE1" <-> "OE2" Residue "O GLU 355": "OE1" <-> "OE2" Residue "O GLU 499": "OE1" <-> "OE2" Residue "O ASP 542": "OD1" <-> "OD2" Residue "O GLU 588": "OE1" <-> "OE2" Residue "O PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 670": "NH1" <-> "NH2" Residue "O TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 58": "OD1" <-> "OD2" Residue "P GLU 65": "OE1" <-> "OE2" Residue "P PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 112": "OD1" <-> "OD2" Residue "P PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 186": "OE1" <-> "OE2" Residue "P TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 291": "OE1" <-> "OE2" Residue "P TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 344": "OE1" <-> "OE2" Residue "P GLU 355": "OE1" <-> "OE2" Residue "P GLU 499": "OE1" <-> "OE2" Residue "P ASP 542": "OD1" <-> "OD2" Residue "P GLU 588": "OE1" <-> "OE2" Residue "P PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 670": "NH1" <-> "NH2" Residue "P TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 58": "OD1" <-> "OD2" Residue "Q GLU 65": "OE1" <-> "OE2" Residue "Q PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 112": "OD1" <-> "OD2" Residue "Q PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 186": "OE1" <-> "OE2" Residue "Q TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 291": "OE1" <-> "OE2" Residue "Q TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 344": "OE1" <-> "OE2" Residue "Q GLU 355": "OE1" <-> "OE2" Residue "Q GLU 499": "OE1" <-> "OE2" Residue "Q ASP 542": "OD1" <-> "OD2" Residue "Q GLU 588": "OE1" <-> "OE2" Residue "Q PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 670": "NH1" <-> "NH2" Residue "Q TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 58": "OD1" <-> "OD2" Residue "R GLU 65": "OE1" <-> "OE2" Residue "R PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 112": "OD1" <-> "OD2" Residue "R PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 186": "OE1" <-> "OE2" Residue "R TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 291": "OE1" <-> "OE2" Residue "R TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 344": "OE1" <-> "OE2" Residue "R GLU 355": "OE1" <-> "OE2" Residue "R GLU 499": "OE1" <-> "OE2" Residue "R ASP 542": "OD1" <-> "OD2" Residue "R GLU 588": "OE1" <-> "OE2" Residue "R PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 670": "NH1" <-> "NH2" Residue "R TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 58": "OD1" <-> "OD2" Residue "S GLU 65": "OE1" <-> "OE2" Residue "S PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 112": "OD1" <-> "OD2" Residue "S PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 186": "OE1" <-> "OE2" Residue "S TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 291": "OE1" <-> "OE2" Residue "S TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 344": "OE1" <-> "OE2" Residue "S GLU 355": "OE1" <-> "OE2" Residue "S GLU 499": "OE1" <-> "OE2" Residue "S ASP 542": "OD1" <-> "OD2" Residue "S GLU 588": "OE1" <-> "OE2" Residue "S PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 670": "NH1" <-> "NH2" Residue "S TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 58": "OD1" <-> "OD2" Residue "T GLU 65": "OE1" <-> "OE2" Residue "T PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 112": "OD1" <-> "OD2" Residue "T PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 186": "OE1" <-> "OE2" Residue "T TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 291": "OE1" <-> "OE2" Residue "T TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 344": "OE1" <-> "OE2" Residue "T GLU 355": "OE1" <-> "OE2" Residue "T GLU 499": "OE1" <-> "OE2" Residue "T ASP 542": "OD1" <-> "OD2" Residue "T GLU 588": "OE1" <-> "OE2" Residue "T PHE 610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 670": "NH1" <-> "NH2" Residue "T TYR 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5144/modules/chem_data/mon_lib" Total number of atoms: 113760 Number of models: 1 Model: "" Number of chains: 20 Chain: "A" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "B" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "C" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "D" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "E" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "F" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "G" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "H" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "I" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "J" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "K" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "L" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "M" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "N" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "O" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "P" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "Q" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "R" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "S" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "T" Number of atoms: 5688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5688 Classifications: {'peptide': 711} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 673} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'LLP:plan-2': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Time building chain proxies: 42.31, per 1000 atoms: 0.37 Number of scatterers: 113760 At special positions: 0 Unit cell: (200.932, 196.724, 179.892, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 740 16.00 P 20 15.00 O 21240 8.00 N 18960 7.00 C 72800 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.08 Conformation dependent library (CDL) restraints added in 14.7 seconds 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26680 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 540 helices and 120 sheets defined 49.4% alpha, 15.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 25.92 Creating SS restraints... Processing helix chain 'A' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU A 16 " --> pdb=" O VAL A 12 " (cutoff:3.500A) Proline residue: A 18 - end of helix Processing helix chain 'A' and resid 38 through 49 Processing helix chain 'A' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS A 67 " --> pdb=" O ASN A 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU A 68 " --> pdb=" O LEU A 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE A 70 " --> pdb=" O LEU A 66 " (cutoff:3.500A) Processing helix chain 'A' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU A 98 " --> pdb=" O ASN A 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN A 99 " --> pdb=" O ASP A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 129 Processing helix chain 'A' and resid 130 through 143 Processing helix chain 'A' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN A 159 " --> pdb=" O GLY A 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS A 160 " --> pdb=" O THR A 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER A 161 " --> pdb=" O ALA A 157 " (cutoff:3.500A) Proline residue: A 162 - end of helix No H-bonds generated for 'chain 'A' and resid 155 through 162' Processing helix chain 'A' and resid 163 through 172 Processing helix chain 'A' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP A 179 " --> pdb=" O THR A 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE A 180 " --> pdb=" O MET A 176 " (cutoff:3.500A) Processing helix chain 'A' and resid 195 through 209 Processing helix chain 'A' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS A 225 " --> pdb=" O SER A 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA A 232 " --> pdb=" O GLY A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR A 249 " --> pdb=" O HIS A 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP A 256 " --> pdb=" O MET A 252 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE A 280 " --> pdb=" O PRO A 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN A 281 " --> pdb=" O GLN A 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 276 through 281' Processing helix chain 'A' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR A 292 " --> pdb=" O ARG A 288 " (cutoff:3.500A) Proline residue: A 293 - end of helix Processing helix chain 'A' and resid 314 through 321 Processing helix chain 'A' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU A 344 " --> pdb=" O SER A 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY A 345 " --> pdb=" O PRO A 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 340 through 345' Processing helix chain 'A' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) Processing helix chain 'A' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA A 413 " --> pdb=" O THR A 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET A 416 " --> pdb=" O ALA A 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS A 417 " --> pdb=" O ALA A 413 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS A 422 " --> pdb=" O GLY A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL A 514 " --> pdb=" O PRO A 510 " (cutoff:3.500A) Processing helix chain 'A' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP A 555 " --> pdb=" O ARG A 551 " (cutoff:3.500A) Processing helix chain 'A' and resid 565 through 570 Processing helix chain 'A' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU A 576 " --> pdb=" O SER A 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP A 577 " --> pdb=" O LEU A 573 " (cutoff:3.500A) Proline residue: A 578 - end of helix Processing helix chain 'A' and resid 585 through 601 Processing helix chain 'A' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE A 610 " --> pdb=" O MET A 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL A 612 " --> pdb=" O ARG A 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU A 613 " --> pdb=" O ALA A 609 " (cutoff:3.500A) Processing helix chain 'A' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY A 630 " --> pdb=" O LYS A 626 " (cutoff:3.500A) Processing helix chain 'A' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU A 673 " --> pdb=" O SER A 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA A 684 " --> pdb=" O CYS A 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS A 685 " --> pdb=" O GLU A 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR A 686 " --> pdb=" O ILE A 682 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU B 16 " --> pdb=" O VAL B 12 " (cutoff:3.500A) Proline residue: B 18 - end of helix Processing helix chain 'B' and resid 38 through 49 Processing helix chain 'B' and resid 63 through 74 removed outlier: 4.766A pdb=" N CYS B 67 " --> pdb=" O ASN B 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU B 68 " --> pdb=" O LEU B 64 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ILE B 70 " --> pdb=" O LEU B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU B 98 " --> pdb=" O ASN B 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN B 99 " --> pdb=" O ASP B 95 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 129 Processing helix chain 'B' and resid 130 through 143 Processing helix chain 'B' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN B 159 " --> pdb=" O GLY B 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS B 160 " --> pdb=" O THR B 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER B 161 " --> pdb=" O ALA B 157 " (cutoff:3.500A) Proline residue: B 162 - end of helix No H-bonds generated for 'chain 'B' and resid 155 through 162' Processing helix chain 'B' and resid 163 through 172 Processing helix chain 'B' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP B 179 " --> pdb=" O THR B 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE B 180 " --> pdb=" O MET B 176 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 209 Processing helix chain 'B' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS B 225 " --> pdb=" O SER B 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA B 232 " --> pdb=" O GLY B 228 " (cutoff:3.500A) Processing helix chain 'B' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR B 249 " --> pdb=" O HIS B 245 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ASP B 256 " --> pdb=" O MET B 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE B 280 " --> pdb=" O PRO B 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN B 281 " --> pdb=" O GLN B 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 276 through 281' Processing helix chain 'B' and resid 282 through 293 removed outlier: 3.522A pdb=" N THR B 292 " --> pdb=" O ARG B 288 " (cutoff:3.500A) Proline residue: B 293 - end of helix Processing helix chain 'B' and resid 314 through 321 Processing helix chain 'B' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU B 344 " --> pdb=" O SER B 340 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY B 345 " --> pdb=" O PRO B 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 340 through 345' Processing helix chain 'B' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS B 396 " --> pdb=" O ALA B 392 " (cutoff:3.500A) Processing helix chain 'B' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA B 413 " --> pdb=" O THR B 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET B 416 " --> pdb=" O ALA B 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS B 417 " --> pdb=" O ALA B 413 " (cutoff:3.500A) Processing helix chain 'B' and resid 418 through 446 removed outlier: 4.027A pdb=" N LYS B 422 " --> pdb=" O GLY B 418 " (cutoff:3.500A) Processing helix chain 'B' and resid 510 through 522 removed outlier: 4.050A pdb=" N VAL B 514 " --> pdb=" O PRO B 510 " (cutoff:3.500A) Processing helix chain 'B' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP B 555 " --> pdb=" O ARG B 551 " (cutoff:3.500A) Processing helix chain 'B' and resid 565 through 570 Processing helix chain 'B' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU B 576 " --> pdb=" O SER B 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP B 577 " --> pdb=" O LEU B 573 " (cutoff:3.500A) Proline residue: B 578 - end of helix Processing helix chain 'B' and resid 585 through 601 Processing helix chain 'B' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE B 610 " --> pdb=" O MET B 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL B 612 " --> pdb=" O ARG B 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU B 613 " --> pdb=" O ALA B 609 " (cutoff:3.500A) Processing helix chain 'B' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY B 630 " --> pdb=" O LYS B 626 " (cutoff:3.500A) Processing helix chain 'B' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU B 673 " --> pdb=" O SER B 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA B 684 " --> pdb=" O CYS B 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS B 685 " --> pdb=" O GLU B 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR B 686 " --> pdb=" O ILE B 682 " (cutoff:3.500A) Processing helix chain 'C' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU C 16 " --> pdb=" O VAL C 12 " (cutoff:3.500A) Proline residue: C 18 - end of helix Processing helix chain 'C' and resid 38 through 49 Processing helix chain 'C' and resid 63 through 74 removed outlier: 4.766A pdb=" N CYS C 67 " --> pdb=" O ASN C 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU C 68 " --> pdb=" O LEU C 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE C 70 " --> pdb=" O LEU C 66 " (cutoff:3.500A) Processing helix chain 'C' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU C 98 " --> pdb=" O ASN C 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN C 99 " --> pdb=" O ASP C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 129 Processing helix chain 'C' and resid 130 through 143 Processing helix chain 'C' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN C 159 " --> pdb=" O GLY C 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS C 160 " --> pdb=" O THR C 156 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER C 161 " --> pdb=" O ALA C 157 " (cutoff:3.500A) Proline residue: C 162 - end of helix No H-bonds generated for 'chain 'C' and resid 155 through 162' Processing helix chain 'C' and resid 163 through 172 Processing helix chain 'C' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP C 179 " --> pdb=" O THR C 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE C 180 " --> pdb=" O MET C 176 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 209 Processing helix chain 'C' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS C 225 " --> pdb=" O SER C 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA C 232 " --> pdb=" O GLY C 228 " (cutoff:3.500A) Processing helix chain 'C' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR C 249 " --> pdb=" O HIS C 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP C 256 " --> pdb=" O MET C 252 " (cutoff:3.500A) Processing helix chain 'C' and resid 276 through 281 removed outlier: 4.490A pdb=" N PHE C 280 " --> pdb=" O PRO C 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN C 281 " --> pdb=" O GLN C 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 276 through 281' Processing helix chain 'C' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR C 292 " --> pdb=" O ARG C 288 " (cutoff:3.500A) Proline residue: C 293 - end of helix Processing helix chain 'C' and resid 314 through 321 Processing helix chain 'C' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU C 344 " --> pdb=" O SER C 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY C 345 " --> pdb=" O PRO C 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 340 through 345' Processing helix chain 'C' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS C 396 " --> pdb=" O ALA C 392 " (cutoff:3.500A) Processing helix chain 'C' and resid 402 through 417 removed outlier: 3.797A pdb=" N ALA C 413 " --> pdb=" O THR C 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET C 416 " --> pdb=" O ALA C 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS C 417 " --> pdb=" O ALA C 413 " (cutoff:3.500A) Processing helix chain 'C' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS C 422 " --> pdb=" O GLY C 418 " (cutoff:3.500A) Processing helix chain 'C' and resid 510 through 522 removed outlier: 4.050A pdb=" N VAL C 514 " --> pdb=" O PRO C 510 " (cutoff:3.500A) Processing helix chain 'C' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP C 555 " --> pdb=" O ARG C 551 " (cutoff:3.500A) Processing helix chain 'C' and resid 565 through 570 Processing helix chain 'C' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU C 576 " --> pdb=" O SER C 572 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ASP C 577 " --> pdb=" O LEU C 573 " (cutoff:3.500A) Proline residue: C 578 - end of helix Processing helix chain 'C' and resid 585 through 601 Processing helix chain 'C' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE C 610 " --> pdb=" O MET C 606 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL C 612 " --> pdb=" O ARG C 608 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU C 613 " --> pdb=" O ALA C 609 " (cutoff:3.500A) Processing helix chain 'C' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY C 630 " --> pdb=" O LYS C 626 " (cutoff:3.500A) Processing helix chain 'C' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU C 673 " --> pdb=" O SER C 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA C 684 " --> pdb=" O CYS C 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS C 685 " --> pdb=" O GLU C 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR C 686 " --> pdb=" O ILE C 682 " (cutoff:3.500A) Processing helix chain 'D' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU D 16 " --> pdb=" O VAL D 12 " (cutoff:3.500A) Proline residue: D 18 - end of helix Processing helix chain 'D' and resid 38 through 49 Processing helix chain 'D' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS D 67 " --> pdb=" O ASN D 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU D 68 " --> pdb=" O LEU D 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE D 70 " --> pdb=" O LEU D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU D 98 " --> pdb=" O ASN D 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN D 99 " --> pdb=" O ASP D 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 129 Processing helix chain 'D' and resid 130 through 143 Processing helix chain 'D' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN D 159 " --> pdb=" O GLY D 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS D 160 " --> pdb=" O THR D 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER D 161 " --> pdb=" O ALA D 157 " (cutoff:3.500A) Proline residue: D 162 - end of helix No H-bonds generated for 'chain 'D' and resid 155 through 162' Processing helix chain 'D' and resid 163 through 172 Processing helix chain 'D' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP D 179 " --> pdb=" O THR D 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE D 180 " --> pdb=" O MET D 176 " (cutoff:3.500A) Processing helix chain 'D' and resid 195 through 209 Processing helix chain 'D' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS D 225 " --> pdb=" O SER D 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA D 232 " --> pdb=" O GLY D 228 " (cutoff:3.500A) Processing helix chain 'D' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR D 249 " --> pdb=" O HIS D 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP D 256 " --> pdb=" O MET D 252 " (cutoff:3.500A) Processing helix chain 'D' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE D 280 " --> pdb=" O PRO D 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN D 281 " --> pdb=" O GLN D 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 276 through 281' Processing helix chain 'D' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR D 292 " --> pdb=" O ARG D 288 " (cutoff:3.500A) Proline residue: D 293 - end of helix Processing helix chain 'D' and resid 314 through 321 Processing helix chain 'D' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU D 344 " --> pdb=" O SER D 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY D 345 " --> pdb=" O PRO D 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 340 through 345' Processing helix chain 'D' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS D 396 " --> pdb=" O ALA D 392 " (cutoff:3.500A) Processing helix chain 'D' and resid 402 through 417 removed outlier: 3.797A pdb=" N ALA D 413 " --> pdb=" O THR D 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET D 416 " --> pdb=" O ALA D 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS D 417 " --> pdb=" O ALA D 413 " (cutoff:3.500A) Processing helix chain 'D' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS D 422 " --> pdb=" O GLY D 418 " (cutoff:3.500A) Processing helix chain 'D' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL D 514 " --> pdb=" O PRO D 510 " (cutoff:3.500A) Processing helix chain 'D' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP D 555 " --> pdb=" O ARG D 551 " (cutoff:3.500A) Processing helix chain 'D' and resid 565 through 570 Processing helix chain 'D' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU D 576 " --> pdb=" O SER D 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP D 577 " --> pdb=" O LEU D 573 " (cutoff:3.500A) Proline residue: D 578 - end of helix Processing helix chain 'D' and resid 585 through 601 Processing helix chain 'D' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE D 610 " --> pdb=" O MET D 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL D 612 " --> pdb=" O ARG D 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU D 613 " --> pdb=" O ALA D 609 " (cutoff:3.500A) Processing helix chain 'D' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY D 630 " --> pdb=" O LYS D 626 " (cutoff:3.500A) Processing helix chain 'D' and resid 669 through 686 removed outlier: 3.925A pdb=" N LEU D 673 " --> pdb=" O SER D 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA D 684 " --> pdb=" O CYS D 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS D 685 " --> pdb=" O GLU D 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR D 686 " --> pdb=" O ILE D 682 " (cutoff:3.500A) Processing helix chain 'E' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU E 16 " --> pdb=" O VAL E 12 " (cutoff:3.500A) Proline residue: E 18 - end of helix Processing helix chain 'E' and resid 38 through 49 Processing helix chain 'E' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS E 67 " --> pdb=" O ASN E 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU E 68 " --> pdb=" O LEU E 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE E 70 " --> pdb=" O LEU E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU E 98 " --> pdb=" O ASN E 94 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLN E 99 " --> pdb=" O ASP E 95 " (cutoff:3.500A) Processing helix chain 'E' and resid 109 through 129 Processing helix chain 'E' and resid 130 through 143 Processing helix chain 'E' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN E 159 " --> pdb=" O GLY E 155 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N LYS E 160 " --> pdb=" O THR E 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER E 161 " --> pdb=" O ALA E 157 " (cutoff:3.500A) Proline residue: E 162 - end of helix No H-bonds generated for 'chain 'E' and resid 155 through 162' Processing helix chain 'E' and resid 163 through 172 Processing helix chain 'E' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP E 179 " --> pdb=" O THR E 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE E 180 " --> pdb=" O MET E 176 " (cutoff:3.500A) Processing helix chain 'E' and resid 195 through 209 Processing helix chain 'E' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS E 225 " --> pdb=" O SER E 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA E 232 " --> pdb=" O GLY E 228 " (cutoff:3.500A) Processing helix chain 'E' and resid 245 through 256 removed outlier: 3.578A pdb=" N THR E 249 " --> pdb=" O HIS E 245 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ASP E 256 " --> pdb=" O MET E 252 " (cutoff:3.500A) Processing helix chain 'E' and resid 276 through 281 removed outlier: 4.490A pdb=" N PHE E 280 " --> pdb=" O PRO E 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN E 281 " --> pdb=" O GLN E 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 276 through 281' Processing helix chain 'E' and resid 282 through 293 removed outlier: 3.522A pdb=" N THR E 292 " --> pdb=" O ARG E 288 " (cutoff:3.500A) Proline residue: E 293 - end of helix Processing helix chain 'E' and resid 314 through 321 Processing helix chain 'E' and resid 340 through 345 removed outlier: 4.539A pdb=" N GLU E 344 " --> pdb=" O SER E 340 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY E 345 " --> pdb=" O PRO E 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 340 through 345' Processing helix chain 'E' and resid 385 through 397 removed outlier: 3.647A pdb=" N HIS E 396 " --> pdb=" O ALA E 392 " (cutoff:3.500A) Processing helix chain 'E' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA E 413 " --> pdb=" O THR E 409 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N MET E 416 " --> pdb=" O ALA E 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS E 417 " --> pdb=" O ALA E 413 " (cutoff:3.500A) Processing helix chain 'E' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS E 422 " --> pdb=" O GLY E 418 " (cutoff:3.500A) Processing helix chain 'E' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL E 514 " --> pdb=" O PRO E 510 " (cutoff:3.500A) Processing helix chain 'E' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP E 555 " --> pdb=" O ARG E 551 " (cutoff:3.500A) Processing helix chain 'E' and resid 565 through 570 Processing helix chain 'E' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU E 576 " --> pdb=" O SER E 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP E 577 " --> pdb=" O LEU E 573 " (cutoff:3.500A) Proline residue: E 578 - end of helix Processing helix chain 'E' and resid 585 through 601 Processing helix chain 'E' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE E 610 " --> pdb=" O MET E 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL E 612 " --> pdb=" O ARG E 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU E 613 " --> pdb=" O ALA E 609 " (cutoff:3.500A) Processing helix chain 'E' and resid 619 through 630 removed outlier: 3.872A pdb=" N GLY E 630 " --> pdb=" O LYS E 626 " (cutoff:3.500A) Processing helix chain 'E' and resid 669 through 686 removed outlier: 3.925A pdb=" N LEU E 673 " --> pdb=" O SER E 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA E 684 " --> pdb=" O CYS E 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS E 685 " --> pdb=" O GLU E 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR E 686 " --> pdb=" O ILE E 682 " (cutoff:3.500A) Processing helix chain 'F' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU F 16 " --> pdb=" O VAL F 12 " (cutoff:3.500A) Proline residue: F 18 - end of helix Processing helix chain 'F' and resid 38 through 49 Processing helix chain 'F' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS F 67 " --> pdb=" O ASN F 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU F 68 " --> pdb=" O LEU F 64 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ILE F 70 " --> pdb=" O LEU F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU F 98 " --> pdb=" O ASN F 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN F 99 " --> pdb=" O ASP F 95 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 129 Processing helix chain 'F' and resid 130 through 143 Processing helix chain 'F' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN F 159 " --> pdb=" O GLY F 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS F 160 " --> pdb=" O THR F 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER F 161 " --> pdb=" O ALA F 157 " (cutoff:3.500A) Proline residue: F 162 - end of helix No H-bonds generated for 'chain 'F' and resid 155 through 162' Processing helix chain 'F' and resid 163 through 172 Processing helix chain 'F' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP F 179 " --> pdb=" O THR F 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE F 180 " --> pdb=" O MET F 176 " (cutoff:3.500A) Processing helix chain 'F' and resid 195 through 209 Processing helix chain 'F' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS F 225 " --> pdb=" O SER F 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA F 232 " --> pdb=" O GLY F 228 " (cutoff:3.500A) Processing helix chain 'F' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR F 249 " --> pdb=" O HIS F 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP F 256 " --> pdb=" O MET F 252 " (cutoff:3.500A) Processing helix chain 'F' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE F 280 " --> pdb=" O PRO F 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN F 281 " --> pdb=" O GLN F 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 276 through 281' Processing helix chain 'F' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR F 292 " --> pdb=" O ARG F 288 " (cutoff:3.500A) Proline residue: F 293 - end of helix Processing helix chain 'F' and resid 314 through 321 Processing helix chain 'F' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU F 344 " --> pdb=" O SER F 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY F 345 " --> pdb=" O PRO F 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 340 through 345' Processing helix chain 'F' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS F 396 " --> pdb=" O ALA F 392 " (cutoff:3.500A) Processing helix chain 'F' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA F 413 " --> pdb=" O THR F 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET F 416 " --> pdb=" O ALA F 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS F 417 " --> pdb=" O ALA F 413 " (cutoff:3.500A) Processing helix chain 'F' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS F 422 " --> pdb=" O GLY F 418 " (cutoff:3.500A) Processing helix chain 'F' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL F 514 " --> pdb=" O PRO F 510 " (cutoff:3.500A) Processing helix chain 'F' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP F 555 " --> pdb=" O ARG F 551 " (cutoff:3.500A) Processing helix chain 'F' and resid 565 through 570 Processing helix chain 'F' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU F 576 " --> pdb=" O SER F 572 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ASP F 577 " --> pdb=" O LEU F 573 " (cutoff:3.500A) Proline residue: F 578 - end of helix Processing helix chain 'F' and resid 585 through 601 Processing helix chain 'F' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE F 610 " --> pdb=" O MET F 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL F 612 " --> pdb=" O ARG F 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU F 613 " --> pdb=" O ALA F 609 " (cutoff:3.500A) Processing helix chain 'F' and resid 619 through 630 removed outlier: 3.874A pdb=" N GLY F 630 " --> pdb=" O LYS F 626 " (cutoff:3.500A) Processing helix chain 'F' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU F 673 " --> pdb=" O SER F 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA F 684 " --> pdb=" O CYS F 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS F 685 " --> pdb=" O GLU F 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR F 686 " --> pdb=" O ILE F 682 " (cutoff:3.500A) Processing helix chain 'G' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU G 16 " --> pdb=" O VAL G 12 " (cutoff:3.500A) Proline residue: G 18 - end of helix Processing helix chain 'G' and resid 38 through 49 Processing helix chain 'G' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS G 67 " --> pdb=" O ASN G 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU G 68 " --> pdb=" O LEU G 64 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ILE G 70 " --> pdb=" O LEU G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU G 98 " --> pdb=" O ASN G 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN G 99 " --> pdb=" O ASP G 95 " (cutoff:3.500A) Processing helix chain 'G' and resid 109 through 129 Processing helix chain 'G' and resid 130 through 143 Processing helix chain 'G' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN G 159 " --> pdb=" O GLY G 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS G 160 " --> pdb=" O THR G 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER G 161 " --> pdb=" O ALA G 157 " (cutoff:3.500A) Proline residue: G 162 - end of helix No H-bonds generated for 'chain 'G' and resid 155 through 162' Processing helix chain 'G' and resid 163 through 172 Processing helix chain 'G' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP G 179 " --> pdb=" O THR G 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE G 180 " --> pdb=" O MET G 176 " (cutoff:3.500A) Processing helix chain 'G' and resid 195 through 209 Processing helix chain 'G' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS G 225 " --> pdb=" O SER G 221 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA G 232 " --> pdb=" O GLY G 228 " (cutoff:3.500A) Processing helix chain 'G' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR G 249 " --> pdb=" O HIS G 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP G 256 " --> pdb=" O MET G 252 " (cutoff:3.500A) Processing helix chain 'G' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE G 280 " --> pdb=" O PRO G 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN G 281 " --> pdb=" O GLN G 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 276 through 281' Processing helix chain 'G' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR G 292 " --> pdb=" O ARG G 288 " (cutoff:3.500A) Proline residue: G 293 - end of helix Processing helix chain 'G' and resid 314 through 321 Processing helix chain 'G' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU G 344 " --> pdb=" O SER G 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY G 345 " --> pdb=" O PRO G 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 340 through 345' Processing helix chain 'G' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS G 396 " --> pdb=" O ALA G 392 " (cutoff:3.500A) Processing helix chain 'G' and resid 402 through 417 removed outlier: 3.799A pdb=" N ALA G 413 " --> pdb=" O THR G 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET G 416 " --> pdb=" O ALA G 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS G 417 " --> pdb=" O ALA G 413 " (cutoff:3.500A) Processing helix chain 'G' and resid 418 through 446 removed outlier: 4.029A pdb=" N LYS G 422 " --> pdb=" O GLY G 418 " (cutoff:3.500A) Processing helix chain 'G' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL G 514 " --> pdb=" O PRO G 510 " (cutoff:3.500A) Processing helix chain 'G' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP G 555 " --> pdb=" O ARG G 551 " (cutoff:3.500A) Processing helix chain 'G' and resid 565 through 570 Processing helix chain 'G' and resid 571 through 578 removed outlier: 3.968A pdb=" N GLU G 576 " --> pdb=" O SER G 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP G 577 " --> pdb=" O LEU G 573 " (cutoff:3.500A) Proline residue: G 578 - end of helix Processing helix chain 'G' and resid 585 through 601 Processing helix chain 'G' and resid 602 through 613 removed outlier: 3.771A pdb=" N PHE G 610 " --> pdb=" O MET G 606 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL G 612 " --> pdb=" O ARG G 608 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU G 613 " --> pdb=" O ALA G 609 " (cutoff:3.500A) Processing helix chain 'G' and resid 619 through 630 removed outlier: 3.872A pdb=" N GLY G 630 " --> pdb=" O LYS G 626 " (cutoff:3.500A) Processing helix chain 'G' and resid 669 through 686 removed outlier: 3.923A pdb=" N LEU G 673 " --> pdb=" O SER G 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA G 684 " --> pdb=" O CYS G 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS G 685 " --> pdb=" O GLU G 681 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N TYR G 686 " --> pdb=" O ILE G 682 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU H 16 " --> pdb=" O VAL H 12 " (cutoff:3.500A) Proline residue: H 18 - end of helix Processing helix chain 'H' and resid 38 through 49 Processing helix chain 'H' and resid 63 through 74 removed outlier: 4.766A pdb=" N CYS H 67 " --> pdb=" O ASN H 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU H 68 " --> pdb=" O LEU H 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE H 70 " --> pdb=" O LEU H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU H 98 " --> pdb=" O ASN H 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN H 99 " --> pdb=" O ASP H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 109 through 129 Processing helix chain 'H' and resid 130 through 143 Processing helix chain 'H' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN H 159 " --> pdb=" O GLY H 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS H 160 " --> pdb=" O THR H 156 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N SER H 161 " --> pdb=" O ALA H 157 " (cutoff:3.500A) Proline residue: H 162 - end of helix No H-bonds generated for 'chain 'H' and resid 155 through 162' Processing helix chain 'H' and resid 163 through 172 Processing helix chain 'H' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP H 179 " --> pdb=" O THR H 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE H 180 " --> pdb=" O MET H 176 " (cutoff:3.500A) Processing helix chain 'H' and resid 195 through 209 Processing helix chain 'H' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS H 225 " --> pdb=" O SER H 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA H 232 " --> pdb=" O GLY H 228 " (cutoff:3.500A) Processing helix chain 'H' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR H 249 " --> pdb=" O HIS H 245 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ASP H 256 " --> pdb=" O MET H 252 " (cutoff:3.500A) Processing helix chain 'H' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE H 280 " --> pdb=" O PRO H 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN H 281 " --> pdb=" O GLN H 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 276 through 281' Processing helix chain 'H' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR H 292 " --> pdb=" O ARG H 288 " (cutoff:3.500A) Proline residue: H 293 - end of helix Processing helix chain 'H' and resid 314 through 321 Processing helix chain 'H' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU H 344 " --> pdb=" O SER H 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY H 345 " --> pdb=" O PRO H 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 340 through 345' Processing helix chain 'H' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS H 396 " --> pdb=" O ALA H 392 " (cutoff:3.500A) Processing helix chain 'H' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA H 413 " --> pdb=" O THR H 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET H 416 " --> pdb=" O ALA H 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS H 417 " --> pdb=" O ALA H 413 " (cutoff:3.500A) Processing helix chain 'H' and resid 418 through 446 removed outlier: 4.029A pdb=" N LYS H 422 " --> pdb=" O GLY H 418 " (cutoff:3.500A) Processing helix chain 'H' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL H 514 " --> pdb=" O PRO H 510 " (cutoff:3.500A) Processing helix chain 'H' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP H 555 " --> pdb=" O ARG H 551 " (cutoff:3.500A) Processing helix chain 'H' and resid 565 through 570 Processing helix chain 'H' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU H 576 " --> pdb=" O SER H 572 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ASP H 577 " --> pdb=" O LEU H 573 " (cutoff:3.500A) Proline residue: H 578 - end of helix Processing helix chain 'H' and resid 585 through 601 Processing helix chain 'H' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE H 610 " --> pdb=" O MET H 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL H 612 " --> pdb=" O ARG H 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU H 613 " --> pdb=" O ALA H 609 " (cutoff:3.500A) Processing helix chain 'H' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY H 630 " --> pdb=" O LYS H 626 " (cutoff:3.500A) Processing helix chain 'H' and resid 669 through 686 removed outlier: 3.923A pdb=" N LEU H 673 " --> pdb=" O SER H 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA H 684 " --> pdb=" O CYS H 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS H 685 " --> pdb=" O GLU H 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR H 686 " --> pdb=" O ILE H 682 " (cutoff:3.500A) Processing helix chain 'I' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU I 16 " --> pdb=" O VAL I 12 " (cutoff:3.500A) Proline residue: I 18 - end of helix Processing helix chain 'I' and resid 38 through 49 Processing helix chain 'I' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS I 67 " --> pdb=" O ASN I 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU I 68 " --> pdb=" O LEU I 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE I 70 " --> pdb=" O LEU I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU I 98 " --> pdb=" O ASN I 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN I 99 " --> pdb=" O ASP I 95 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 129 Processing helix chain 'I' and resid 130 through 143 Processing helix chain 'I' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN I 159 " --> pdb=" O GLY I 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS I 160 " --> pdb=" O THR I 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER I 161 " --> pdb=" O ALA I 157 " (cutoff:3.500A) Proline residue: I 162 - end of helix No H-bonds generated for 'chain 'I' and resid 155 through 162' Processing helix chain 'I' and resid 163 through 172 Processing helix chain 'I' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP I 179 " --> pdb=" O THR I 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE I 180 " --> pdb=" O MET I 176 " (cutoff:3.500A) Processing helix chain 'I' and resid 195 through 209 Processing helix chain 'I' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS I 225 " --> pdb=" O SER I 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA I 232 " --> pdb=" O GLY I 228 " (cutoff:3.500A) Processing helix chain 'I' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR I 249 " --> pdb=" O HIS I 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP I 256 " --> pdb=" O MET I 252 " (cutoff:3.500A) Processing helix chain 'I' and resid 276 through 281 removed outlier: 4.490A pdb=" N PHE I 280 " --> pdb=" O PRO I 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN I 281 " --> pdb=" O GLN I 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 276 through 281' Processing helix chain 'I' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR I 292 " --> pdb=" O ARG I 288 " (cutoff:3.500A) Proline residue: I 293 - end of helix Processing helix chain 'I' and resid 314 through 321 Processing helix chain 'I' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU I 344 " --> pdb=" O SER I 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY I 345 " --> pdb=" O PRO I 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 340 through 345' Processing helix chain 'I' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS I 396 " --> pdb=" O ALA I 392 " (cutoff:3.500A) Processing helix chain 'I' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA I 413 " --> pdb=" O THR I 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET I 416 " --> pdb=" O ALA I 412 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS I 417 " --> pdb=" O ALA I 413 " (cutoff:3.500A) Processing helix chain 'I' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS I 422 " --> pdb=" O GLY I 418 " (cutoff:3.500A) Processing helix chain 'I' and resid 510 through 522 removed outlier: 4.050A pdb=" N VAL I 514 " --> pdb=" O PRO I 510 " (cutoff:3.500A) Processing helix chain 'I' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP I 555 " --> pdb=" O ARG I 551 " (cutoff:3.500A) Processing helix chain 'I' and resid 565 through 570 Processing helix chain 'I' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU I 576 " --> pdb=" O SER I 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP I 577 " --> pdb=" O LEU I 573 " (cutoff:3.500A) Proline residue: I 578 - end of helix Processing helix chain 'I' and resid 585 through 601 Processing helix chain 'I' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE I 610 " --> pdb=" O MET I 606 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL I 612 " --> pdb=" O ARG I 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU I 613 " --> pdb=" O ALA I 609 " (cutoff:3.500A) Processing helix chain 'I' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY I 630 " --> pdb=" O LYS I 626 " (cutoff:3.500A) Processing helix chain 'I' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU I 673 " --> pdb=" O SER I 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA I 684 " --> pdb=" O CYS I 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS I 685 " --> pdb=" O GLU I 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR I 686 " --> pdb=" O ILE I 682 " (cutoff:3.500A) Processing helix chain 'J' and resid 12 through 30 removed outlier: 3.712A pdb=" N GLU J 16 " --> pdb=" O VAL J 12 " (cutoff:3.500A) Proline residue: J 18 - end of helix Processing helix chain 'J' and resid 38 through 49 Processing helix chain 'J' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS J 67 " --> pdb=" O ASN J 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU J 68 " --> pdb=" O LEU J 64 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ILE J 70 " --> pdb=" O LEU J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU J 98 " --> pdb=" O ASN J 94 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N GLN J 99 " --> pdb=" O ASP J 95 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 129 Processing helix chain 'J' and resid 130 through 143 Processing helix chain 'J' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN J 159 " --> pdb=" O GLY J 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS J 160 " --> pdb=" O THR J 156 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N SER J 161 " --> pdb=" O ALA J 157 " (cutoff:3.500A) Proline residue: J 162 - end of helix No H-bonds generated for 'chain 'J' and resid 155 through 162' Processing helix chain 'J' and resid 163 through 172 Processing helix chain 'J' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP J 179 " --> pdb=" O THR J 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE J 180 " --> pdb=" O MET J 176 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 209 Processing helix chain 'J' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS J 225 " --> pdb=" O SER J 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA J 232 " --> pdb=" O GLY J 228 " (cutoff:3.500A) Processing helix chain 'J' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR J 249 " --> pdb=" O HIS J 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP J 256 " --> pdb=" O MET J 252 " (cutoff:3.500A) Processing helix chain 'J' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE J 280 " --> pdb=" O PRO J 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN J 281 " --> pdb=" O GLN J 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 276 through 281' Processing helix chain 'J' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR J 292 " --> pdb=" O ARG J 288 " (cutoff:3.500A) Proline residue: J 293 - end of helix Processing helix chain 'J' and resid 314 through 321 Processing helix chain 'J' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU J 344 " --> pdb=" O SER J 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY J 345 " --> pdb=" O PRO J 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 340 through 345' Processing helix chain 'J' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS J 396 " --> pdb=" O ALA J 392 " (cutoff:3.500A) Processing helix chain 'J' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA J 413 " --> pdb=" O THR J 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET J 416 " --> pdb=" O ALA J 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS J 417 " --> pdb=" O ALA J 413 " (cutoff:3.500A) Processing helix chain 'J' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS J 422 " --> pdb=" O GLY J 418 " (cutoff:3.500A) Processing helix chain 'J' and resid 510 through 522 removed outlier: 4.050A pdb=" N VAL J 514 " --> pdb=" O PRO J 510 " (cutoff:3.500A) Processing helix chain 'J' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP J 555 " --> pdb=" O ARG J 551 " (cutoff:3.500A) Processing helix chain 'J' and resid 565 through 570 Processing helix chain 'J' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU J 576 " --> pdb=" O SER J 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP J 577 " --> pdb=" O LEU J 573 " (cutoff:3.500A) Proline residue: J 578 - end of helix Processing helix chain 'J' and resid 585 through 601 Processing helix chain 'J' and resid 602 through 613 removed outlier: 3.771A pdb=" N PHE J 610 " --> pdb=" O MET J 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL J 612 " --> pdb=" O ARG J 608 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU J 613 " --> pdb=" O ALA J 609 " (cutoff:3.500A) Processing helix chain 'J' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY J 630 " --> pdb=" O LYS J 626 " (cutoff:3.500A) Processing helix chain 'J' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU J 673 " --> pdb=" O SER J 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA J 684 " --> pdb=" O CYS J 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS J 685 " --> pdb=" O GLU J 681 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N TYR J 686 " --> pdb=" O ILE J 682 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU K 16 " --> pdb=" O VAL K 12 " (cutoff:3.500A) Proline residue: K 18 - end of helix Processing helix chain 'K' and resid 38 through 49 Processing helix chain 'K' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS K 67 " --> pdb=" O ASN K 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU K 68 " --> pdb=" O LEU K 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE K 70 " --> pdb=" O LEU K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU K 98 " --> pdb=" O ASN K 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN K 99 " --> pdb=" O ASP K 95 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 129 Processing helix chain 'K' and resid 130 through 143 Processing helix chain 'K' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN K 159 " --> pdb=" O GLY K 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS K 160 " --> pdb=" O THR K 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER K 161 " --> pdb=" O ALA K 157 " (cutoff:3.500A) Proline residue: K 162 - end of helix No H-bonds generated for 'chain 'K' and resid 155 through 162' Processing helix chain 'K' and resid 163 through 172 Processing helix chain 'K' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP K 179 " --> pdb=" O THR K 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE K 180 " --> pdb=" O MET K 176 " (cutoff:3.500A) Processing helix chain 'K' and resid 195 through 209 Processing helix chain 'K' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS K 225 " --> pdb=" O SER K 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA K 232 " --> pdb=" O GLY K 228 " (cutoff:3.500A) Processing helix chain 'K' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR K 249 " --> pdb=" O HIS K 245 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ASP K 256 " --> pdb=" O MET K 252 " (cutoff:3.500A) Processing helix chain 'K' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE K 280 " --> pdb=" O PRO K 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN K 281 " --> pdb=" O GLN K 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 276 through 281' Processing helix chain 'K' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR K 292 " --> pdb=" O ARG K 288 " (cutoff:3.500A) Proline residue: K 293 - end of helix Processing helix chain 'K' and resid 314 through 321 Processing helix chain 'K' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU K 344 " --> pdb=" O SER K 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY K 345 " --> pdb=" O PRO K 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 340 through 345' Processing helix chain 'K' and resid 385 through 397 removed outlier: 3.647A pdb=" N HIS K 396 " --> pdb=" O ALA K 392 " (cutoff:3.500A) Processing helix chain 'K' and resid 402 through 417 removed outlier: 3.797A pdb=" N ALA K 413 " --> pdb=" O THR K 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET K 416 " --> pdb=" O ALA K 412 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS K 417 " --> pdb=" O ALA K 413 " (cutoff:3.500A) Processing helix chain 'K' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS K 422 " --> pdb=" O GLY K 418 " (cutoff:3.500A) Processing helix chain 'K' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL K 514 " --> pdb=" O PRO K 510 " (cutoff:3.500A) Processing helix chain 'K' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP K 555 " --> pdb=" O ARG K 551 " (cutoff:3.500A) Processing helix chain 'K' and resid 565 through 570 Processing helix chain 'K' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU K 576 " --> pdb=" O SER K 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP K 577 " --> pdb=" O LEU K 573 " (cutoff:3.500A) Proline residue: K 578 - end of helix Processing helix chain 'K' and resid 585 through 601 Processing helix chain 'K' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE K 610 " --> pdb=" O MET K 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL K 612 " --> pdb=" O ARG K 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU K 613 " --> pdb=" O ALA K 609 " (cutoff:3.500A) Processing helix chain 'K' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY K 630 " --> pdb=" O LYS K 626 " (cutoff:3.500A) Processing helix chain 'K' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU K 673 " --> pdb=" O SER K 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA K 684 " --> pdb=" O CYS K 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS K 685 " --> pdb=" O GLU K 681 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N TYR K 686 " --> pdb=" O ILE K 682 " (cutoff:3.500A) Processing helix chain 'L' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU L 16 " --> pdb=" O VAL L 12 " (cutoff:3.500A) Proline residue: L 18 - end of helix Processing helix chain 'L' and resid 38 through 49 Processing helix chain 'L' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS L 67 " --> pdb=" O ASN L 63 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU L 68 " --> pdb=" O LEU L 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE L 70 " --> pdb=" O LEU L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU L 98 " --> pdb=" O ASN L 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN L 99 " --> pdb=" O ASP L 95 " (cutoff:3.500A) Processing helix chain 'L' and resid 109 through 129 Processing helix chain 'L' and resid 130 through 143 Processing helix chain 'L' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN L 159 " --> pdb=" O GLY L 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS L 160 " --> pdb=" O THR L 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER L 161 " --> pdb=" O ALA L 157 " (cutoff:3.500A) Proline residue: L 162 - end of helix No H-bonds generated for 'chain 'L' and resid 155 through 162' Processing helix chain 'L' and resid 163 through 172 Processing helix chain 'L' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP L 179 " --> pdb=" O THR L 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 195 through 209 Processing helix chain 'L' and resid 219 through 232 removed outlier: 4.034A pdb=" N LYS L 225 " --> pdb=" O SER L 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA L 232 " --> pdb=" O GLY L 228 " (cutoff:3.500A) Processing helix chain 'L' and resid 245 through 256 removed outlier: 3.578A pdb=" N THR L 249 " --> pdb=" O HIS L 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP L 256 " --> pdb=" O MET L 252 " (cutoff:3.500A) Processing helix chain 'L' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE L 280 " --> pdb=" O PRO L 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN L 281 " --> pdb=" O GLN L 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 276 through 281' Processing helix chain 'L' and resid 282 through 293 removed outlier: 3.522A pdb=" N THR L 292 " --> pdb=" O ARG L 288 " (cutoff:3.500A) Proline residue: L 293 - end of helix Processing helix chain 'L' and resid 314 through 321 Processing helix chain 'L' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU L 344 " --> pdb=" O SER L 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY L 345 " --> pdb=" O PRO L 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 340 through 345' Processing helix chain 'L' and resid 385 through 397 removed outlier: 3.647A pdb=" N HIS L 396 " --> pdb=" O ALA L 392 " (cutoff:3.500A) Processing helix chain 'L' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA L 413 " --> pdb=" O THR L 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET L 416 " --> pdb=" O ALA L 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS L 417 " --> pdb=" O ALA L 413 " (cutoff:3.500A) Processing helix chain 'L' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS L 422 " --> pdb=" O GLY L 418 " (cutoff:3.500A) Processing helix chain 'L' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL L 514 " --> pdb=" O PRO L 510 " (cutoff:3.500A) Processing helix chain 'L' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP L 555 " --> pdb=" O ARG L 551 " (cutoff:3.500A) Processing helix chain 'L' and resid 565 through 570 Processing helix chain 'L' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU L 576 " --> pdb=" O SER L 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP L 577 " --> pdb=" O LEU L 573 " (cutoff:3.500A) Proline residue: L 578 - end of helix Processing helix chain 'L' and resid 585 through 601 Processing helix chain 'L' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE L 610 " --> pdb=" O MET L 606 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL L 612 " --> pdb=" O ARG L 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU L 613 " --> pdb=" O ALA L 609 " (cutoff:3.500A) Processing helix chain 'L' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY L 630 " --> pdb=" O LYS L 626 " (cutoff:3.500A) Processing helix chain 'L' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU L 673 " --> pdb=" O SER L 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA L 684 " --> pdb=" O CYS L 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS L 685 " --> pdb=" O GLU L 681 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N TYR L 686 " --> pdb=" O ILE L 682 " (cutoff:3.500A) Processing helix chain 'M' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU M 16 " --> pdb=" O VAL M 12 " (cutoff:3.500A) Proline residue: M 18 - end of helix Processing helix chain 'M' and resid 38 through 49 Processing helix chain 'M' and resid 63 through 74 removed outlier: 4.766A pdb=" N CYS M 67 " --> pdb=" O ASN M 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU M 68 " --> pdb=" O LEU M 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE M 70 " --> pdb=" O LEU M 66 " (cutoff:3.500A) Processing helix chain 'M' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU M 98 " --> pdb=" O ASN M 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN M 99 " --> pdb=" O ASP M 95 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 129 Processing helix chain 'M' and resid 130 through 143 Processing helix chain 'M' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN M 159 " --> pdb=" O GLY M 155 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N LYS M 160 " --> pdb=" O THR M 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER M 161 " --> pdb=" O ALA M 157 " (cutoff:3.500A) Proline residue: M 162 - end of helix No H-bonds generated for 'chain 'M' and resid 155 through 162' Processing helix chain 'M' and resid 163 through 172 Processing helix chain 'M' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP M 179 " --> pdb=" O THR M 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE M 180 " --> pdb=" O MET M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 195 through 209 Processing helix chain 'M' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS M 225 " --> pdb=" O SER M 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA M 232 " --> pdb=" O GLY M 228 " (cutoff:3.500A) Processing helix chain 'M' and resid 245 through 256 removed outlier: 3.578A pdb=" N THR M 249 " --> pdb=" O HIS M 245 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ASP M 256 " --> pdb=" O MET M 252 " (cutoff:3.500A) Processing helix chain 'M' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE M 280 " --> pdb=" O PRO M 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN M 281 " --> pdb=" O GLN M 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 276 through 281' Processing helix chain 'M' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR M 292 " --> pdb=" O ARG M 288 " (cutoff:3.500A) Proline residue: M 293 - end of helix Processing helix chain 'M' and resid 314 through 321 Processing helix chain 'M' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU M 344 " --> pdb=" O SER M 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY M 345 " --> pdb=" O PRO M 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 340 through 345' Processing helix chain 'M' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS M 396 " --> pdb=" O ALA M 392 " (cutoff:3.500A) Processing helix chain 'M' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA M 413 " --> pdb=" O THR M 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET M 416 " --> pdb=" O ALA M 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS M 417 " --> pdb=" O ALA M 413 " (cutoff:3.500A) Processing helix chain 'M' and resid 418 through 446 removed outlier: 4.027A pdb=" N LYS M 422 " --> pdb=" O GLY M 418 " (cutoff:3.500A) Processing helix chain 'M' and resid 510 through 522 removed outlier: 4.050A pdb=" N VAL M 514 " --> pdb=" O PRO M 510 " (cutoff:3.500A) Processing helix chain 'M' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP M 555 " --> pdb=" O ARG M 551 " (cutoff:3.500A) Processing helix chain 'M' and resid 565 through 570 Processing helix chain 'M' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU M 576 " --> pdb=" O SER M 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP M 577 " --> pdb=" O LEU M 573 " (cutoff:3.500A) Proline residue: M 578 - end of helix Processing helix chain 'M' and resid 585 through 601 Processing helix chain 'M' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE M 610 " --> pdb=" O MET M 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL M 612 " --> pdb=" O ARG M 608 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU M 613 " --> pdb=" O ALA M 609 " (cutoff:3.500A) Processing helix chain 'M' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY M 630 " --> pdb=" O LYS M 626 " (cutoff:3.500A) Processing helix chain 'M' and resid 669 through 686 removed outlier: 3.925A pdb=" N LEU M 673 " --> pdb=" O SER M 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA M 684 " --> pdb=" O CYS M 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS M 685 " --> pdb=" O GLU M 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR M 686 " --> pdb=" O ILE M 682 " (cutoff:3.500A) Processing helix chain 'N' and resid 12 through 30 removed outlier: 3.710A pdb=" N GLU N 16 " --> pdb=" O VAL N 12 " (cutoff:3.500A) Proline residue: N 18 - end of helix Processing helix chain 'N' and resid 38 through 49 Processing helix chain 'N' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS N 67 " --> pdb=" O ASN N 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU N 68 " --> pdb=" O LEU N 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE N 70 " --> pdb=" O LEU N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU N 98 " --> pdb=" O ASN N 94 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N GLN N 99 " --> pdb=" O ASP N 95 " (cutoff:3.500A) Processing helix chain 'N' and resid 109 through 129 Processing helix chain 'N' and resid 130 through 143 Processing helix chain 'N' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN N 159 " --> pdb=" O GLY N 155 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N LYS N 160 " --> pdb=" O THR N 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER N 161 " --> pdb=" O ALA N 157 " (cutoff:3.500A) Proline residue: N 162 - end of helix No H-bonds generated for 'chain 'N' and resid 155 through 162' Processing helix chain 'N' and resid 163 through 172 Processing helix chain 'N' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP N 179 " --> pdb=" O THR N 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE N 180 " --> pdb=" O MET N 176 " (cutoff:3.500A) Processing helix chain 'N' and resid 195 through 209 Processing helix chain 'N' and resid 219 through 232 removed outlier: 4.034A pdb=" N LYS N 225 " --> pdb=" O SER N 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA N 232 " --> pdb=" O GLY N 228 " (cutoff:3.500A) Processing helix chain 'N' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR N 249 " --> pdb=" O HIS N 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP N 256 " --> pdb=" O MET N 252 " (cutoff:3.500A) Processing helix chain 'N' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE N 280 " --> pdb=" O PRO N 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN N 281 " --> pdb=" O GLN N 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 276 through 281' Processing helix chain 'N' and resid 282 through 293 removed outlier: 3.522A pdb=" N THR N 292 " --> pdb=" O ARG N 288 " (cutoff:3.500A) Proline residue: N 293 - end of helix Processing helix chain 'N' and resid 314 through 321 Processing helix chain 'N' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU N 344 " --> pdb=" O SER N 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY N 345 " --> pdb=" O PRO N 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 340 through 345' Processing helix chain 'N' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS N 396 " --> pdb=" O ALA N 392 " (cutoff:3.500A) Processing helix chain 'N' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA N 413 " --> pdb=" O THR N 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET N 416 " --> pdb=" O ALA N 412 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LYS N 417 " --> pdb=" O ALA N 413 " (cutoff:3.500A) Processing helix chain 'N' and resid 418 through 446 removed outlier: 4.027A pdb=" N LYS N 422 " --> pdb=" O GLY N 418 " (cutoff:3.500A) Processing helix chain 'N' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL N 514 " --> pdb=" O PRO N 510 " (cutoff:3.500A) Processing helix chain 'N' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP N 555 " --> pdb=" O ARG N 551 " (cutoff:3.500A) Processing helix chain 'N' and resid 565 through 570 Processing helix chain 'N' and resid 571 through 578 removed outlier: 3.968A pdb=" N GLU N 576 " --> pdb=" O SER N 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP N 577 " --> pdb=" O LEU N 573 " (cutoff:3.500A) Proline residue: N 578 - end of helix Processing helix chain 'N' and resid 585 through 601 Processing helix chain 'N' and resid 602 through 613 removed outlier: 3.771A pdb=" N PHE N 610 " --> pdb=" O MET N 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL N 612 " --> pdb=" O ARG N 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU N 613 " --> pdb=" O ALA N 609 " (cutoff:3.500A) Processing helix chain 'N' and resid 619 through 630 removed outlier: 3.872A pdb=" N GLY N 630 " --> pdb=" O LYS N 626 " (cutoff:3.500A) Processing helix chain 'N' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU N 673 " --> pdb=" O SER N 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA N 684 " --> pdb=" O CYS N 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS N 685 " --> pdb=" O GLU N 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR N 686 " --> pdb=" O ILE N 682 " (cutoff:3.500A) Processing helix chain 'O' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU O 16 " --> pdb=" O VAL O 12 " (cutoff:3.500A) Proline residue: O 18 - end of helix Processing helix chain 'O' and resid 38 through 49 Processing helix chain 'O' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS O 67 " --> pdb=" O ASN O 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU O 68 " --> pdb=" O LEU O 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE O 70 " --> pdb=" O LEU O 66 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU O 98 " --> pdb=" O ASN O 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN O 99 " --> pdb=" O ASP O 95 " (cutoff:3.500A) Processing helix chain 'O' and resid 109 through 129 Processing helix chain 'O' and resid 130 through 143 Processing helix chain 'O' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN O 159 " --> pdb=" O GLY O 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS O 160 " --> pdb=" O THR O 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER O 161 " --> pdb=" O ALA O 157 " (cutoff:3.500A) Proline residue: O 162 - end of helix No H-bonds generated for 'chain 'O' and resid 155 through 162' Processing helix chain 'O' and resid 163 through 172 Processing helix chain 'O' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP O 179 " --> pdb=" O THR O 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE O 180 " --> pdb=" O MET O 176 " (cutoff:3.500A) Processing helix chain 'O' and resid 195 through 209 Processing helix chain 'O' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS O 225 " --> pdb=" O SER O 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA O 232 " --> pdb=" O GLY O 228 " (cutoff:3.500A) Processing helix chain 'O' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR O 249 " --> pdb=" O HIS O 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP O 256 " --> pdb=" O MET O 252 " (cutoff:3.500A) Processing helix chain 'O' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE O 280 " --> pdb=" O PRO O 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN O 281 " --> pdb=" O GLN O 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 276 through 281' Processing helix chain 'O' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR O 292 " --> pdb=" O ARG O 288 " (cutoff:3.500A) Proline residue: O 293 - end of helix Processing helix chain 'O' and resid 314 through 321 Processing helix chain 'O' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU O 344 " --> pdb=" O SER O 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY O 345 " --> pdb=" O PRO O 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 340 through 345' Processing helix chain 'O' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS O 396 " --> pdb=" O ALA O 392 " (cutoff:3.500A) Processing helix chain 'O' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA O 413 " --> pdb=" O THR O 409 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N MET O 416 " --> pdb=" O ALA O 412 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS O 417 " --> pdb=" O ALA O 413 " (cutoff:3.500A) Processing helix chain 'O' and resid 418 through 446 removed outlier: 4.029A pdb=" N LYS O 422 " --> pdb=" O GLY O 418 " (cutoff:3.500A) Processing helix chain 'O' and resid 510 through 522 removed outlier: 4.050A pdb=" N VAL O 514 " --> pdb=" O PRO O 510 " (cutoff:3.500A) Processing helix chain 'O' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP O 555 " --> pdb=" O ARG O 551 " (cutoff:3.500A) Processing helix chain 'O' and resid 565 through 570 Processing helix chain 'O' and resid 571 through 578 removed outlier: 3.968A pdb=" N GLU O 576 " --> pdb=" O SER O 572 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ASP O 577 " --> pdb=" O LEU O 573 " (cutoff:3.500A) Proline residue: O 578 - end of helix Processing helix chain 'O' and resid 585 through 601 Processing helix chain 'O' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE O 610 " --> pdb=" O MET O 606 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL O 612 " --> pdb=" O ARG O 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU O 613 " --> pdb=" O ALA O 609 " (cutoff:3.500A) Processing helix chain 'O' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY O 630 " --> pdb=" O LYS O 626 " (cutoff:3.500A) Processing helix chain 'O' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU O 673 " --> pdb=" O SER O 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA O 684 " --> pdb=" O CYS O 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS O 685 " --> pdb=" O GLU O 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR O 686 " --> pdb=" O ILE O 682 " (cutoff:3.500A) Processing helix chain 'P' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU P 16 " --> pdb=" O VAL P 12 " (cutoff:3.500A) Proline residue: P 18 - end of helix Processing helix chain 'P' and resid 38 through 49 Processing helix chain 'P' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS P 67 " --> pdb=" O ASN P 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU P 68 " --> pdb=" O LEU P 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE P 70 " --> pdb=" O LEU P 66 " (cutoff:3.500A) Processing helix chain 'P' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU P 98 " --> pdb=" O ASN P 94 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLN P 99 " --> pdb=" O ASP P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 109 through 129 Processing helix chain 'P' and resid 130 through 143 Processing helix chain 'P' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN P 159 " --> pdb=" O GLY P 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS P 160 " --> pdb=" O THR P 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER P 161 " --> pdb=" O ALA P 157 " (cutoff:3.500A) Proline residue: P 162 - end of helix No H-bonds generated for 'chain 'P' and resid 155 through 162' Processing helix chain 'P' and resid 163 through 172 Processing helix chain 'P' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP P 179 " --> pdb=" O THR P 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE P 180 " --> pdb=" O MET P 176 " (cutoff:3.500A) Processing helix chain 'P' and resid 195 through 209 Processing helix chain 'P' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS P 225 " --> pdb=" O SER P 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA P 232 " --> pdb=" O GLY P 228 " (cutoff:3.500A) Processing helix chain 'P' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR P 249 " --> pdb=" O HIS P 245 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ASP P 256 " --> pdb=" O MET P 252 " (cutoff:3.500A) Processing helix chain 'P' and resid 276 through 281 removed outlier: 4.489A pdb=" N PHE P 280 " --> pdb=" O PRO P 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN P 281 " --> pdb=" O GLN P 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 276 through 281' Processing helix chain 'P' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR P 292 " --> pdb=" O ARG P 288 " (cutoff:3.500A) Proline residue: P 293 - end of helix Processing helix chain 'P' and resid 314 through 321 Processing helix chain 'P' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU P 344 " --> pdb=" O SER P 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY P 345 " --> pdb=" O PRO P 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 340 through 345' Processing helix chain 'P' and resid 385 through 397 removed outlier: 3.647A pdb=" N HIS P 396 " --> pdb=" O ALA P 392 " (cutoff:3.500A) Processing helix chain 'P' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA P 413 " --> pdb=" O THR P 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET P 416 " --> pdb=" O ALA P 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS P 417 " --> pdb=" O ALA P 413 " (cutoff:3.500A) Processing helix chain 'P' and resid 418 through 446 removed outlier: 4.029A pdb=" N LYS P 422 " --> pdb=" O GLY P 418 " (cutoff:3.500A) Processing helix chain 'P' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL P 514 " --> pdb=" O PRO P 510 " (cutoff:3.500A) Processing helix chain 'P' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP P 555 " --> pdb=" O ARG P 551 " (cutoff:3.500A) Processing helix chain 'P' and resid 565 through 570 Processing helix chain 'P' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU P 576 " --> pdb=" O SER P 572 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ASP P 577 " --> pdb=" O LEU P 573 " (cutoff:3.500A) Proline residue: P 578 - end of helix Processing helix chain 'P' and resid 585 through 601 Processing helix chain 'P' and resid 602 through 613 removed outlier: 3.771A pdb=" N PHE P 610 " --> pdb=" O MET P 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL P 612 " --> pdb=" O ARG P 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU P 613 " --> pdb=" O ALA P 609 " (cutoff:3.500A) Processing helix chain 'P' and resid 619 through 630 removed outlier: 3.872A pdb=" N GLY P 630 " --> pdb=" O LYS P 626 " (cutoff:3.500A) Processing helix chain 'P' and resid 669 through 686 removed outlier: 3.925A pdb=" N LEU P 673 " --> pdb=" O SER P 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA P 684 " --> pdb=" O CYS P 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS P 685 " --> pdb=" O GLU P 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR P 686 " --> pdb=" O ILE P 682 " (cutoff:3.500A) Processing helix chain 'Q' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU Q 16 " --> pdb=" O VAL Q 12 " (cutoff:3.500A) Proline residue: Q 18 - end of helix Processing helix chain 'Q' and resid 38 through 49 Processing helix chain 'Q' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS Q 67 " --> pdb=" O ASN Q 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU Q 68 " --> pdb=" O LEU Q 64 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ILE Q 70 " --> pdb=" O LEU Q 66 " (cutoff:3.500A) Processing helix chain 'Q' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU Q 98 " --> pdb=" O ASN Q 94 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLN Q 99 " --> pdb=" O ASP Q 95 " (cutoff:3.500A) Processing helix chain 'Q' and resid 109 through 129 Processing helix chain 'Q' and resid 130 through 143 Processing helix chain 'Q' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN Q 159 " --> pdb=" O GLY Q 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS Q 160 " --> pdb=" O THR Q 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER Q 161 " --> pdb=" O ALA Q 157 " (cutoff:3.500A) Proline residue: Q 162 - end of helix No H-bonds generated for 'chain 'Q' and resid 155 through 162' Processing helix chain 'Q' and resid 163 through 172 Processing helix chain 'Q' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP Q 179 " --> pdb=" O THR Q 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE Q 180 " --> pdb=" O MET Q 176 " (cutoff:3.500A) Processing helix chain 'Q' and resid 195 through 209 Processing helix chain 'Q' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS Q 225 " --> pdb=" O SER Q 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA Q 232 " --> pdb=" O GLY Q 228 " (cutoff:3.500A) Processing helix chain 'Q' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR Q 249 " --> pdb=" O HIS Q 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP Q 256 " --> pdb=" O MET Q 252 " (cutoff:3.500A) Processing helix chain 'Q' and resid 276 through 281 removed outlier: 4.490A pdb=" N PHE Q 280 " --> pdb=" O PRO Q 276 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N GLN Q 281 " --> pdb=" O GLN Q 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 276 through 281' Processing helix chain 'Q' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR Q 292 " --> pdb=" O ARG Q 288 " (cutoff:3.500A) Proline residue: Q 293 - end of helix Processing helix chain 'Q' and resid 314 through 321 Processing helix chain 'Q' and resid 340 through 345 removed outlier: 4.539A pdb=" N GLU Q 344 " --> pdb=" O SER Q 340 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY Q 345 " --> pdb=" O PRO Q 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 340 through 345' Processing helix chain 'Q' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS Q 396 " --> pdb=" O ALA Q 392 " (cutoff:3.500A) Processing helix chain 'Q' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA Q 413 " --> pdb=" O THR Q 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET Q 416 " --> pdb=" O ALA Q 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS Q 417 " --> pdb=" O ALA Q 413 " (cutoff:3.500A) Processing helix chain 'Q' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS Q 422 " --> pdb=" O GLY Q 418 " (cutoff:3.500A) Processing helix chain 'Q' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL Q 514 " --> pdb=" O PRO Q 510 " (cutoff:3.500A) Processing helix chain 'Q' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP Q 555 " --> pdb=" O ARG Q 551 " (cutoff:3.500A) Processing helix chain 'Q' and resid 565 through 570 Processing helix chain 'Q' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU Q 576 " --> pdb=" O SER Q 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP Q 577 " --> pdb=" O LEU Q 573 " (cutoff:3.500A) Proline residue: Q 578 - end of helix Processing helix chain 'Q' and resid 585 through 601 Processing helix chain 'Q' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE Q 610 " --> pdb=" O MET Q 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL Q 612 " --> pdb=" O ARG Q 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU Q 613 " --> pdb=" O ALA Q 609 " (cutoff:3.500A) Processing helix chain 'Q' and resid 619 through 630 removed outlier: 3.872A pdb=" N GLY Q 630 " --> pdb=" O LYS Q 626 " (cutoff:3.500A) Processing helix chain 'Q' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU Q 673 " --> pdb=" O SER Q 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA Q 684 " --> pdb=" O CYS Q 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS Q 685 " --> pdb=" O GLU Q 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR Q 686 " --> pdb=" O ILE Q 682 " (cutoff:3.500A) Processing helix chain 'R' and resid 12 through 30 removed outlier: 3.712A pdb=" N GLU R 16 " --> pdb=" O VAL R 12 " (cutoff:3.500A) Proline residue: R 18 - end of helix Processing helix chain 'R' and resid 38 through 49 Processing helix chain 'R' and resid 63 through 74 removed outlier: 4.766A pdb=" N CYS R 67 " --> pdb=" O ASN R 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU R 68 " --> pdb=" O LEU R 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE R 70 " --> pdb=" O LEU R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 92 through 99 removed outlier: 3.803A pdb=" N LEU R 98 " --> pdb=" O ASN R 94 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN R 99 " --> pdb=" O ASP R 95 " (cutoff:3.500A) Processing helix chain 'R' and resid 109 through 129 Processing helix chain 'R' and resid 130 through 143 Processing helix chain 'R' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN R 159 " --> pdb=" O GLY R 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS R 160 " --> pdb=" O THR R 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER R 161 " --> pdb=" O ALA R 157 " (cutoff:3.500A) Proline residue: R 162 - end of helix No H-bonds generated for 'chain 'R' and resid 155 through 162' Processing helix chain 'R' and resid 163 through 172 Processing helix chain 'R' and resid 173 through 180 removed outlier: 4.363A pdb=" N ASP R 179 " --> pdb=" O THR R 175 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ILE R 180 " --> pdb=" O MET R 176 " (cutoff:3.500A) Processing helix chain 'R' and resid 195 through 209 Processing helix chain 'R' and resid 219 through 232 removed outlier: 4.033A pdb=" N LYS R 225 " --> pdb=" O SER R 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA R 232 " --> pdb=" O GLY R 228 " (cutoff:3.500A) Processing helix chain 'R' and resid 245 through 256 removed outlier: 3.578A pdb=" N THR R 249 " --> pdb=" O HIS R 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP R 256 " --> pdb=" O MET R 252 " (cutoff:3.500A) Processing helix chain 'R' and resid 276 through 281 removed outlier: 4.490A pdb=" N PHE R 280 " --> pdb=" O PRO R 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN R 281 " --> pdb=" O GLN R 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 276 through 281' Processing helix chain 'R' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR R 292 " --> pdb=" O ARG R 288 " (cutoff:3.500A) Proline residue: R 293 - end of helix Processing helix chain 'R' and resid 314 through 321 Processing helix chain 'R' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU R 344 " --> pdb=" O SER R 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY R 345 " --> pdb=" O PRO R 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 340 through 345' Processing helix chain 'R' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS R 396 " --> pdb=" O ALA R 392 " (cutoff:3.500A) Processing helix chain 'R' and resid 402 through 417 removed outlier: 3.798A pdb=" N ALA R 413 " --> pdb=" O THR R 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET R 416 " --> pdb=" O ALA R 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS R 417 " --> pdb=" O ALA R 413 " (cutoff:3.500A) Processing helix chain 'R' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS R 422 " --> pdb=" O GLY R 418 " (cutoff:3.500A) Processing helix chain 'R' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL R 514 " --> pdb=" O PRO R 510 " (cutoff:3.500A) Processing helix chain 'R' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP R 555 " --> pdb=" O ARG R 551 " (cutoff:3.500A) Processing helix chain 'R' and resid 565 through 570 Processing helix chain 'R' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU R 576 " --> pdb=" O SER R 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP R 577 " --> pdb=" O LEU R 573 " (cutoff:3.500A) Proline residue: R 578 - end of helix Processing helix chain 'R' and resid 585 through 601 Processing helix chain 'R' and resid 602 through 613 removed outlier: 3.772A pdb=" N PHE R 610 " --> pdb=" O MET R 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL R 612 " --> pdb=" O ARG R 608 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU R 613 " --> pdb=" O ALA R 609 " (cutoff:3.500A) Processing helix chain 'R' and resid 619 through 630 removed outlier: 3.872A pdb=" N GLY R 630 " --> pdb=" O LYS R 626 " (cutoff:3.500A) Processing helix chain 'R' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU R 673 " --> pdb=" O SER R 669 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA R 684 " --> pdb=" O CYS R 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS R 685 " --> pdb=" O GLU R 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR R 686 " --> pdb=" O ILE R 682 " (cutoff:3.500A) Processing helix chain 'S' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU S 16 " --> pdb=" O VAL S 12 " (cutoff:3.500A) Proline residue: S 18 - end of helix Processing helix chain 'S' and resid 38 through 49 Processing helix chain 'S' and resid 63 through 74 removed outlier: 4.766A pdb=" N CYS S 67 " --> pdb=" O ASN S 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU S 68 " --> pdb=" O LEU S 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE S 70 " --> pdb=" O LEU S 66 " (cutoff:3.500A) Processing helix chain 'S' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU S 98 " --> pdb=" O ASN S 94 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N GLN S 99 " --> pdb=" O ASP S 95 " (cutoff:3.500A) Processing helix chain 'S' and resid 109 through 129 Processing helix chain 'S' and resid 130 through 143 Processing helix chain 'S' and resid 155 through 162 removed outlier: 3.591A pdb=" N GLN S 159 " --> pdb=" O GLY S 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS S 160 " --> pdb=" O THR S 156 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER S 161 " --> pdb=" O ALA S 157 " (cutoff:3.500A) Proline residue: S 162 - end of helix No H-bonds generated for 'chain 'S' and resid 155 through 162' Processing helix chain 'S' and resid 163 through 172 Processing helix chain 'S' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP S 179 " --> pdb=" O THR S 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE S 180 " --> pdb=" O MET S 176 " (cutoff:3.500A) Processing helix chain 'S' and resid 195 through 209 Processing helix chain 'S' and resid 219 through 232 removed outlier: 4.032A pdb=" N LYS S 225 " --> pdb=" O SER S 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA S 232 " --> pdb=" O GLY S 228 " (cutoff:3.500A) Processing helix chain 'S' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR S 249 " --> pdb=" O HIS S 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP S 256 " --> pdb=" O MET S 252 " (cutoff:3.500A) Processing helix chain 'S' and resid 276 through 281 removed outlier: 4.490A pdb=" N PHE S 280 " --> pdb=" O PRO S 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN S 281 " --> pdb=" O GLN S 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 276 through 281' Processing helix chain 'S' and resid 282 through 293 removed outlier: 3.520A pdb=" N THR S 292 " --> pdb=" O ARG S 288 " (cutoff:3.500A) Proline residue: S 293 - end of helix Processing helix chain 'S' and resid 314 through 321 Processing helix chain 'S' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU S 344 " --> pdb=" O SER S 340 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY S 345 " --> pdb=" O PRO S 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 340 through 345' Processing helix chain 'S' and resid 385 through 397 removed outlier: 3.648A pdb=" N HIS S 396 " --> pdb=" O ALA S 392 " (cutoff:3.500A) Processing helix chain 'S' and resid 402 through 417 removed outlier: 3.797A pdb=" N ALA S 413 " --> pdb=" O THR S 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET S 416 " --> pdb=" O ALA S 412 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS S 417 " --> pdb=" O ALA S 413 " (cutoff:3.500A) Processing helix chain 'S' and resid 418 through 446 removed outlier: 4.028A pdb=" N LYS S 422 " --> pdb=" O GLY S 418 " (cutoff:3.500A) Processing helix chain 'S' and resid 510 through 522 removed outlier: 4.050A pdb=" N VAL S 514 " --> pdb=" O PRO S 510 " (cutoff:3.500A) Processing helix chain 'S' and resid 542 through 563 removed outlier: 3.793A pdb=" N ASP S 555 " --> pdb=" O ARG S 551 " (cutoff:3.500A) Processing helix chain 'S' and resid 565 through 570 Processing helix chain 'S' and resid 571 through 578 removed outlier: 3.968A pdb=" N GLU S 576 " --> pdb=" O SER S 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP S 577 " --> pdb=" O LEU S 573 " (cutoff:3.500A) Proline residue: S 578 - end of helix Processing helix chain 'S' and resid 585 through 601 Processing helix chain 'S' and resid 602 through 613 removed outlier: 3.771A pdb=" N PHE S 610 " --> pdb=" O MET S 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL S 612 " --> pdb=" O ARG S 608 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU S 613 " --> pdb=" O ALA S 609 " (cutoff:3.500A) Processing helix chain 'S' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY S 630 " --> pdb=" O LYS S 626 " (cutoff:3.500A) Processing helix chain 'S' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU S 673 " --> pdb=" O SER S 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA S 684 " --> pdb=" O CYS S 680 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N HIS S 685 " --> pdb=" O GLU S 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR S 686 " --> pdb=" O ILE S 682 " (cutoff:3.500A) Processing helix chain 'T' and resid 12 through 30 removed outlier: 3.711A pdb=" N GLU T 16 " --> pdb=" O VAL T 12 " (cutoff:3.500A) Proline residue: T 18 - end of helix Processing helix chain 'T' and resid 38 through 49 Processing helix chain 'T' and resid 63 through 74 removed outlier: 4.765A pdb=" N CYS T 67 " --> pdb=" O ASN T 63 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU T 68 " --> pdb=" O LEU T 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ILE T 70 " --> pdb=" O LEU T 66 " (cutoff:3.500A) Processing helix chain 'T' and resid 92 through 99 removed outlier: 3.804A pdb=" N LEU T 98 " --> pdb=" O ASN T 94 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N GLN T 99 " --> pdb=" O ASP T 95 " (cutoff:3.500A) Processing helix chain 'T' and resid 109 through 129 Processing helix chain 'T' and resid 130 through 143 Processing helix chain 'T' and resid 155 through 162 removed outlier: 3.590A pdb=" N GLN T 159 " --> pdb=" O GLY T 155 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS T 160 " --> pdb=" O THR T 156 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N SER T 161 " --> pdb=" O ALA T 157 " (cutoff:3.500A) Proline residue: T 162 - end of helix No H-bonds generated for 'chain 'T' and resid 155 through 162' Processing helix chain 'T' and resid 163 through 172 Processing helix chain 'T' and resid 173 through 180 removed outlier: 4.364A pdb=" N ASP T 179 " --> pdb=" O THR T 175 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE T 180 " --> pdb=" O MET T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 195 through 209 Processing helix chain 'T' and resid 219 through 232 removed outlier: 4.034A pdb=" N LYS T 225 " --> pdb=" O SER T 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA T 232 " --> pdb=" O GLY T 228 " (cutoff:3.500A) Processing helix chain 'T' and resid 245 through 256 removed outlier: 3.577A pdb=" N THR T 249 " --> pdb=" O HIS T 245 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP T 256 " --> pdb=" O MET T 252 " (cutoff:3.500A) Processing helix chain 'T' and resid 276 through 281 removed outlier: 4.491A pdb=" N PHE T 280 " --> pdb=" O PRO T 276 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN T 281 " --> pdb=" O GLN T 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 276 through 281' Processing helix chain 'T' and resid 282 through 293 removed outlier: 3.521A pdb=" N THR T 292 " --> pdb=" O ARG T 288 " (cutoff:3.500A) Proline residue: T 293 - end of helix Processing helix chain 'T' and resid 314 through 321 Processing helix chain 'T' and resid 340 through 345 removed outlier: 4.538A pdb=" N GLU T 344 " --> pdb=" O SER T 340 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY T 345 " --> pdb=" O PRO T 341 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 340 through 345' Processing helix chain 'T' and resid 385 through 397 removed outlier: 3.647A pdb=" N HIS T 396 " --> pdb=" O ALA T 392 " (cutoff:3.500A) Processing helix chain 'T' and resid 402 through 417 removed outlier: 3.799A pdb=" N ALA T 413 " --> pdb=" O THR T 409 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N MET T 416 " --> pdb=" O ALA T 412 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS T 417 " --> pdb=" O ALA T 413 " (cutoff:3.500A) Processing helix chain 'T' and resid 418 through 446 removed outlier: 4.027A pdb=" N LYS T 422 " --> pdb=" O GLY T 418 " (cutoff:3.500A) Processing helix chain 'T' and resid 510 through 522 removed outlier: 4.051A pdb=" N VAL T 514 " --> pdb=" O PRO T 510 " (cutoff:3.500A) Processing helix chain 'T' and resid 542 through 563 removed outlier: 3.794A pdb=" N ASP T 555 " --> pdb=" O ARG T 551 " (cutoff:3.500A) Processing helix chain 'T' and resid 565 through 570 Processing helix chain 'T' and resid 571 through 578 removed outlier: 3.967A pdb=" N GLU T 576 " --> pdb=" O SER T 572 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASP T 577 " --> pdb=" O LEU T 573 " (cutoff:3.500A) Proline residue: T 578 - end of helix Processing helix chain 'T' and resid 585 through 601 Processing helix chain 'T' and resid 602 through 613 removed outlier: 3.773A pdb=" N PHE T 610 " --> pdb=" O MET T 606 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL T 612 " --> pdb=" O ARG T 608 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LEU T 613 " --> pdb=" O ALA T 609 " (cutoff:3.500A) Processing helix chain 'T' and resid 619 through 630 removed outlier: 3.873A pdb=" N GLY T 630 " --> pdb=" O LYS T 626 " (cutoff:3.500A) Processing helix chain 'T' and resid 669 through 686 removed outlier: 3.924A pdb=" N LEU T 673 " --> pdb=" O SER T 669 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA T 684 " --> pdb=" O CYS T 680 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N HIS T 685 " --> pdb=" O GLU T 681 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TYR T 686 " --> pdb=" O ILE T 682 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL A 34 " --> pdb=" O ILE A 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN A 8 " --> pdb=" O PRO A 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY A 54 " --> pdb=" O VAL A 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP A 58 " --> pdb=" O LEU A 7 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG A 212 " --> pdb=" O VAL A 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA A 375 " --> pdb=" O THR A 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR A 365 " --> pdb=" O ALA A 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN A 363 " --> pdb=" O MET A 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS A 300 " --> pdb=" O THR A 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR A 304 " --> pdb=" O ASP A 241 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY A 310 " --> pdb=" O ASP A 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET A 484 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP A 465 " --> pdb=" O LEU A 486 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR A 492 " --> pdb=" O TRP A 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE A 489 " --> pdb=" O PHE A 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU A 493 " --> pdb=" O LEU A 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR A 531 " --> pdb=" O THR A 495 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL A 635 " --> pdb=" O VAL A 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG A 703 " --> pdb=" O GLN A 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN A 699 " --> pdb=" O ARG A 703 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG A 643 " --> pdb=" O ILE A 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE A 665 " --> pdb=" O ARG A 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU A 663 " --> pdb=" O ASN A 645 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL B 34 " --> pdb=" O ILE B 4 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN B 8 " --> pdb=" O PRO B 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY B 54 " --> pdb=" O VAL B 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP B 58 " --> pdb=" O LEU B 7 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG B 212 " --> pdb=" O VAL B 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA B 375 " --> pdb=" O THR B 365 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR B 365 " --> pdb=" O ALA B 375 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN B 363 " --> pdb=" O MET B 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS B 300 " --> pdb=" O THR B 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR B 304 " --> pdb=" O ASP B 241 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 310 through 313 removed outlier: 6.485A pdb=" N GLY B 310 " --> pdb=" O ASP B 487 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N MET B 484 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP B 465 " --> pdb=" O LEU B 486 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR B 492 " --> pdb=" O TRP B 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE B 489 " --> pdb=" O PHE B 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU B 493 " --> pdb=" O LEU B 533 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N TYR B 531 " --> pdb=" O THR B 495 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 632 through 636 removed outlier: 3.624A pdb=" N VAL B 635 " --> pdb=" O VAL B 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG B 703 " --> pdb=" O GLN B 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN B 699 " --> pdb=" O ARG B 703 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG B 643 " --> pdb=" O ILE B 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE B 665 " --> pdb=" O ARG B 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU B 663 " --> pdb=" O ASN B 645 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'C' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL C 34 " --> pdb=" O ILE C 4 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN C 8 " --> pdb=" O PRO C 36 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLY C 54 " --> pdb=" O VAL C 3 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP C 58 " --> pdb=" O LEU C 7 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'C' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG C 212 " --> pdb=" O VAL C 380 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N ALA C 375 " --> pdb=" O THR C 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR C 365 " --> pdb=" O ALA C 375 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLN C 363 " --> pdb=" O MET C 377 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N HIS C 300 " --> pdb=" O THR C 237 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N THR C 304 " --> pdb=" O ASP C 241 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'C' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY C 310 " --> pdb=" O ASP C 487 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N MET C 484 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP C 465 " --> pdb=" O LEU C 486 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'C' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR C 492 " --> pdb=" O TRP C 454 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N ILE C 489 " --> pdb=" O PHE C 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU C 493 " --> pdb=" O LEU C 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR C 531 " --> pdb=" O THR C 495 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'C' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL C 635 " --> pdb=" O VAL C 706 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ARG C 703 " --> pdb=" O GLN C 699 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLN C 699 " --> pdb=" O ARG C 703 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 642 through 646 removed outlier: 4.968A pdb=" N ARG C 643 " --> pdb=" O ILE C 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE C 665 " --> pdb=" O ARG C 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU C 663 " --> pdb=" O ASN C 645 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'D' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL D 34 " --> pdb=" O ILE D 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN D 8 " --> pdb=" O PRO D 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY D 54 " --> pdb=" O VAL D 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP D 58 " --> pdb=" O LEU D 7 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'D' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG D 212 " --> pdb=" O VAL D 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA D 375 " --> pdb=" O THR D 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR D 365 " --> pdb=" O ALA D 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN D 363 " --> pdb=" O MET D 377 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N HIS D 300 " --> pdb=" O THR D 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR D 304 " --> pdb=" O ASP D 241 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'D' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY D 310 " --> pdb=" O ASP D 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET D 484 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP D 465 " --> pdb=" O LEU D 486 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR D 492 " --> pdb=" O TRP D 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE D 489 " --> pdb=" O PHE D 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU D 493 " --> pdb=" O LEU D 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR D 531 " --> pdb=" O THR D 495 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL D 635 " --> pdb=" O VAL D 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG D 703 " --> pdb=" O GLN D 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN D 699 " --> pdb=" O ARG D 703 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'D' and resid 642 through 646 removed outlier: 4.966A pdb=" N ARG D 643 " --> pdb=" O ILE D 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE D 665 " --> pdb=" O ARG D 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU D 663 " --> pdb=" O ASN D 645 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL E 34 " --> pdb=" O ILE E 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN E 8 " --> pdb=" O PRO E 36 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY E 54 " --> pdb=" O VAL E 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP E 58 " --> pdb=" O LEU E 7 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'E' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG E 212 " --> pdb=" O VAL E 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA E 375 " --> pdb=" O THR E 365 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR E 365 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN E 363 " --> pdb=" O MET E 377 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N HIS E 300 " --> pdb=" O THR E 237 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N THR E 304 " --> pdb=" O ASP E 241 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 310 through 313 removed outlier: 6.485A pdb=" N GLY E 310 " --> pdb=" O ASP E 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET E 484 " --> pdb=" O LEU E 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP E 465 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'E' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR E 492 " --> pdb=" O TRP E 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE E 489 " --> pdb=" O PHE E 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU E 493 " --> pdb=" O LEU E 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR E 531 " --> pdb=" O THR E 495 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'E' and resid 632 through 636 removed outlier: 3.622A pdb=" N VAL E 635 " --> pdb=" O VAL E 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG E 703 " --> pdb=" O GLN E 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN E 699 " --> pdb=" O ARG E 703 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'E' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG E 643 " --> pdb=" O ILE E 665 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ILE E 665 " --> pdb=" O ARG E 643 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLU E 663 " --> pdb=" O ASN E 645 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'F' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL F 34 " --> pdb=" O ILE F 4 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN F 8 " --> pdb=" O PRO F 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY F 54 " --> pdb=" O VAL F 3 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N ASP F 58 " --> pdb=" O LEU F 7 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'F' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG F 212 " --> pdb=" O VAL F 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA F 375 " --> pdb=" O THR F 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR F 365 " --> pdb=" O ALA F 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN F 363 " --> pdb=" O MET F 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS F 300 " --> pdb=" O THR F 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR F 304 " --> pdb=" O ASP F 241 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'F' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY F 310 " --> pdb=" O ASP F 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET F 484 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TRP F 465 " --> pdb=" O LEU F 486 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'F' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR F 492 " --> pdb=" O TRP F 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE F 489 " --> pdb=" O PHE F 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU F 493 " --> pdb=" O LEU F 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR F 531 " --> pdb=" O THR F 495 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'F' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL F 635 " --> pdb=" O VAL F 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG F 703 " --> pdb=" O GLN F 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN F 699 " --> pdb=" O ARG F 703 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'F' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG F 643 " --> pdb=" O ILE F 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE F 665 " --> pdb=" O ARG F 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU F 663 " --> pdb=" O ASN F 645 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'G' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL G 34 " --> pdb=" O ILE G 4 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN G 8 " --> pdb=" O PRO G 36 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY G 54 " --> pdb=" O VAL G 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP G 58 " --> pdb=" O LEU G 7 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'G' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG G 212 " --> pdb=" O VAL G 380 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ALA G 375 " --> pdb=" O THR G 365 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR G 365 " --> pdb=" O ALA G 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN G 363 " --> pdb=" O MET G 377 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N HIS G 300 " --> pdb=" O THR G 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR G 304 " --> pdb=" O ASP G 241 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'G' and resid 310 through 313 removed outlier: 6.485A pdb=" N GLY G 310 " --> pdb=" O ASP G 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET G 484 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP G 465 " --> pdb=" O LEU G 486 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'G' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR G 492 " --> pdb=" O TRP G 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE G 489 " --> pdb=" O PHE G 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU G 493 " --> pdb=" O LEU G 533 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N TYR G 531 " --> pdb=" O THR G 495 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'G' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL G 635 " --> pdb=" O VAL G 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG G 703 " --> pdb=" O GLN G 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN G 699 " --> pdb=" O ARG G 703 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'G' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG G 643 " --> pdb=" O ILE G 665 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ILE G 665 " --> pdb=" O ARG G 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU G 663 " --> pdb=" O ASN G 645 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'H' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL H 34 " --> pdb=" O ILE H 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN H 8 " --> pdb=" O PRO H 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY H 54 " --> pdb=" O VAL H 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP H 58 " --> pdb=" O LEU H 7 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'H' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG H 212 " --> pdb=" O VAL H 380 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ALA H 375 " --> pdb=" O THR H 365 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR H 365 " --> pdb=" O ALA H 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN H 363 " --> pdb=" O MET H 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS H 300 " --> pdb=" O THR H 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR H 304 " --> pdb=" O ASP H 241 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'H' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY H 310 " --> pdb=" O ASP H 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET H 484 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TRP H 465 " --> pdb=" O LEU H 486 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'H' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR H 492 " --> pdb=" O TRP H 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE H 489 " --> pdb=" O PHE H 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU H 493 " --> pdb=" O LEU H 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR H 531 " --> pdb=" O THR H 495 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'H' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL H 635 " --> pdb=" O VAL H 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG H 703 " --> pdb=" O GLN H 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN H 699 " --> pdb=" O ARG H 703 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'H' and resid 642 through 646 removed outlier: 4.966A pdb=" N ARG H 643 " --> pdb=" O ILE H 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE H 665 " --> pdb=" O ARG H 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU H 663 " --> pdb=" O ASN H 645 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'I' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL I 34 " --> pdb=" O ILE I 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN I 8 " --> pdb=" O PRO I 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY I 54 " --> pdb=" O VAL I 3 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP I 58 " --> pdb=" O LEU I 7 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG I 212 " --> pdb=" O VAL I 380 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ALA I 375 " --> pdb=" O THR I 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR I 365 " --> pdb=" O ALA I 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN I 363 " --> pdb=" O MET I 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS I 300 " --> pdb=" O THR I 237 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N THR I 304 " --> pdb=" O ASP I 241 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY I 310 " --> pdb=" O ASP I 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET I 484 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP I 465 " --> pdb=" O LEU I 486 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'I' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR I 492 " --> pdb=" O TRP I 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE I 489 " --> pdb=" O PHE I 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU I 493 " --> pdb=" O LEU I 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR I 531 " --> pdb=" O THR I 495 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'I' and resid 632 through 636 removed outlier: 3.622A pdb=" N VAL I 635 " --> pdb=" O VAL I 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG I 703 " --> pdb=" O GLN I 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN I 699 " --> pdb=" O ARG I 703 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'I' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG I 643 " --> pdb=" O ILE I 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE I 665 " --> pdb=" O ARG I 643 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU I 663 " --> pdb=" O ASN I 645 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'J' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL J 34 " --> pdb=" O ILE J 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN J 8 " --> pdb=" O PRO J 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY J 54 " --> pdb=" O VAL J 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP J 58 " --> pdb=" O LEU J 7 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'J' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG J 212 " --> pdb=" O VAL J 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA J 375 " --> pdb=" O THR J 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR J 365 " --> pdb=" O ALA J 375 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLN J 363 " --> pdb=" O MET J 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS J 300 " --> pdb=" O THR J 237 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N THR J 304 " --> pdb=" O ASP J 241 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'J' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY J 310 " --> pdb=" O ASP J 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET J 484 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP J 465 " --> pdb=" O LEU J 486 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'J' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR J 492 " --> pdb=" O TRP J 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE J 489 " --> pdb=" O PHE J 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU J 493 " --> pdb=" O LEU J 533 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N TYR J 531 " --> pdb=" O THR J 495 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'J' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL J 635 " --> pdb=" O VAL J 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG J 703 " --> pdb=" O GLN J 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN J 699 " --> pdb=" O ARG J 703 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'J' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG J 643 " --> pdb=" O ILE J 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE J 665 " --> pdb=" O ARG J 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU J 663 " --> pdb=" O ASN J 645 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'K' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL K 34 " --> pdb=" O ILE K 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN K 8 " --> pdb=" O PRO K 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY K 54 " --> pdb=" O VAL K 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP K 58 " --> pdb=" O LEU K 7 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'K' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG K 212 " --> pdb=" O VAL K 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA K 375 " --> pdb=" O THR K 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR K 365 " --> pdb=" O ALA K 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN K 363 " --> pdb=" O MET K 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS K 300 " --> pdb=" O THR K 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR K 304 " --> pdb=" O ASP K 241 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'K' and resid 310 through 313 removed outlier: 6.485A pdb=" N GLY K 310 " --> pdb=" O ASP K 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET K 484 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP K 465 " --> pdb=" O LEU K 486 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'K' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR K 492 " --> pdb=" O TRP K 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE K 489 " --> pdb=" O PHE K 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU K 493 " --> pdb=" O LEU K 533 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N TYR K 531 " --> pdb=" O THR K 495 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'K' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL K 635 " --> pdb=" O VAL K 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG K 703 " --> pdb=" O GLN K 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN K 699 " --> pdb=" O ARG K 703 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'K' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG K 643 " --> pdb=" O ILE K 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE K 665 " --> pdb=" O ARG K 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU K 663 " --> pdb=" O ASN K 645 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'L' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL L 34 " --> pdb=" O ILE L 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN L 8 " --> pdb=" O PRO L 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY L 54 " --> pdb=" O VAL L 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP L 58 " --> pdb=" O LEU L 7 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'L' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG L 212 " --> pdb=" O VAL L 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA L 375 " --> pdb=" O THR L 365 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR L 365 " --> pdb=" O ALA L 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN L 363 " --> pdb=" O MET L 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS L 300 " --> pdb=" O THR L 237 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N THR L 304 " --> pdb=" O ASP L 241 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'L' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY L 310 " --> pdb=" O ASP L 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET L 484 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP L 465 " --> pdb=" O LEU L 486 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'L' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR L 492 " --> pdb=" O TRP L 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE L 489 " --> pdb=" O PHE L 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU L 493 " --> pdb=" O LEU L 533 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N TYR L 531 " --> pdb=" O THR L 495 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'L' and resid 632 through 636 removed outlier: 3.622A pdb=" N VAL L 635 " --> pdb=" O VAL L 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG L 703 " --> pdb=" O GLN L 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN L 699 " --> pdb=" O ARG L 703 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'L' and resid 642 through 646 removed outlier: 4.968A pdb=" N ARG L 643 " --> pdb=" O ILE L 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE L 665 " --> pdb=" O ARG L 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU L 663 " --> pdb=" O ASN L 645 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'M' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL M 34 " --> pdb=" O ILE M 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN M 8 " --> pdb=" O PRO M 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY M 54 " --> pdb=" O VAL M 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP M 58 " --> pdb=" O LEU M 7 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'M' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG M 212 " --> pdb=" O VAL M 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA M 375 " --> pdb=" O THR M 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR M 365 " --> pdb=" O ALA M 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN M 363 " --> pdb=" O MET M 377 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N HIS M 300 " --> pdb=" O THR M 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR M 304 " --> pdb=" O ASP M 241 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'M' and resid 310 through 313 removed outlier: 6.485A pdb=" N GLY M 310 " --> pdb=" O ASP M 487 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N MET M 484 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP M 465 " --> pdb=" O LEU M 486 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'M' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR M 492 " --> pdb=" O TRP M 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE M 489 " --> pdb=" O PHE M 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU M 493 " --> pdb=" O LEU M 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR M 531 " --> pdb=" O THR M 495 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'M' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL M 635 " --> pdb=" O VAL M 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG M 703 " --> pdb=" O GLN M 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN M 699 " --> pdb=" O ARG M 703 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'M' and resid 642 through 646 removed outlier: 4.966A pdb=" N ARG M 643 " --> pdb=" O ILE M 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE M 665 " --> pdb=" O ARG M 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU M 663 " --> pdb=" O ASN M 645 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'N' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL N 34 " --> pdb=" O ILE N 4 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN N 8 " --> pdb=" O PRO N 36 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY N 54 " --> pdb=" O VAL N 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP N 58 " --> pdb=" O LEU N 7 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'N' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG N 212 " --> pdb=" O VAL N 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA N 375 " --> pdb=" O THR N 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR N 365 " --> pdb=" O ALA N 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN N 363 " --> pdb=" O MET N 377 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N HIS N 300 " --> pdb=" O THR N 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR N 304 " --> pdb=" O ASP N 241 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'N' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY N 310 " --> pdb=" O ASP N 487 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N MET N 484 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP N 465 " --> pdb=" O LEU N 486 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'N' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR N 492 " --> pdb=" O TRP N 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE N 489 " --> pdb=" O PHE N 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU N 493 " --> pdb=" O LEU N 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR N 531 " --> pdb=" O THR N 495 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'N' and resid 632 through 636 removed outlier: 3.622A pdb=" N VAL N 635 " --> pdb=" O VAL N 706 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ARG N 703 " --> pdb=" O GLN N 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN N 699 " --> pdb=" O ARG N 703 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'N' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG N 643 " --> pdb=" O ILE N 665 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ILE N 665 " --> pdb=" O ARG N 643 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU N 663 " --> pdb=" O ASN N 645 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'O' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL O 34 " --> pdb=" O ILE O 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN O 8 " --> pdb=" O PRO O 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY O 54 " --> pdb=" O VAL O 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP O 58 " --> pdb=" O LEU O 7 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'O' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG O 212 " --> pdb=" O VAL O 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA O 375 " --> pdb=" O THR O 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR O 365 " --> pdb=" O ALA O 375 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN O 363 " --> pdb=" O MET O 377 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N HIS O 300 " --> pdb=" O THR O 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR O 304 " --> pdb=" O ASP O 241 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'O' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY O 310 " --> pdb=" O ASP O 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET O 484 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP O 465 " --> pdb=" O LEU O 486 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'O' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR O 492 " --> pdb=" O TRP O 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE O 489 " --> pdb=" O PHE O 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU O 493 " --> pdb=" O LEU O 533 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N TYR O 531 " --> pdb=" O THR O 495 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'O' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL O 635 " --> pdb=" O VAL O 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG O 703 " --> pdb=" O GLN O 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN O 699 " --> pdb=" O ARG O 703 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'O' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG O 643 " --> pdb=" O ILE O 665 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ILE O 665 " --> pdb=" O ARG O 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU O 663 " --> pdb=" O ASN O 645 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'P' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL P 34 " --> pdb=" O ILE P 4 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN P 8 " --> pdb=" O PRO P 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY P 54 " --> pdb=" O VAL P 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP P 58 " --> pdb=" O LEU P 7 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'P' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG P 212 " --> pdb=" O VAL P 380 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N ALA P 375 " --> pdb=" O THR P 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR P 365 " --> pdb=" O ALA P 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN P 363 " --> pdb=" O MET P 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS P 300 " --> pdb=" O THR P 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR P 304 " --> pdb=" O ASP P 241 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'P' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY P 310 " --> pdb=" O ASP P 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET P 484 " --> pdb=" O LEU P 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP P 465 " --> pdb=" O LEU P 486 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'P' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR P 492 " --> pdb=" O TRP P 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE P 489 " --> pdb=" O PHE P 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU P 493 " --> pdb=" O LEU P 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR P 531 " --> pdb=" O THR P 495 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'P' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL P 635 " --> pdb=" O VAL P 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG P 703 " --> pdb=" O GLN P 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN P 699 " --> pdb=" O ARG P 703 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'P' and resid 642 through 646 removed outlier: 4.968A pdb=" N ARG P 643 " --> pdb=" O ILE P 665 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ILE P 665 " --> pdb=" O ARG P 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU P 663 " --> pdb=" O ASN P 645 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Q' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL Q 34 " --> pdb=" O ILE Q 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN Q 8 " --> pdb=" O PRO Q 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY Q 54 " --> pdb=" O VAL Q 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP Q 58 " --> pdb=" O LEU Q 7 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Q' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG Q 212 " --> pdb=" O VAL Q 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA Q 375 " --> pdb=" O THR Q 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR Q 365 " --> pdb=" O ALA Q 375 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN Q 363 " --> pdb=" O MET Q 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS Q 300 " --> pdb=" O THR Q 237 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N THR Q 304 " --> pdb=" O ASP Q 241 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Q' and resid 310 through 313 removed outlier: 6.485A pdb=" N GLY Q 310 " --> pdb=" O ASP Q 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET Q 484 " --> pdb=" O LEU Q 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP Q 465 " --> pdb=" O LEU Q 486 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Q' and resid 451 through 454 removed outlier: 5.531A pdb=" N THR Q 492 " --> pdb=" O TRP Q 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE Q 489 " --> pdb=" O PHE Q 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU Q 493 " --> pdb=" O LEU Q 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR Q 531 " --> pdb=" O THR Q 495 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Q' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL Q 635 " --> pdb=" O VAL Q 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG Q 703 " --> pdb=" O GLN Q 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN Q 699 " --> pdb=" O ARG Q 703 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Q' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG Q 643 " --> pdb=" O ILE Q 665 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ILE Q 665 " --> pdb=" O ARG Q 643 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU Q 663 " --> pdb=" O ASN Q 645 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'R' and resid 31 through 37 removed outlier: 3.609A pdb=" N VAL R 34 " --> pdb=" O ILE R 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN R 8 " --> pdb=" O PRO R 36 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLY R 54 " --> pdb=" O VAL R 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP R 58 " --> pdb=" O LEU R 7 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'R' and resid 211 through 217 removed outlier: 4.165A pdb=" N ARG R 212 " --> pdb=" O VAL R 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA R 375 " --> pdb=" O THR R 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR R 365 " --> pdb=" O ALA R 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN R 363 " --> pdb=" O MET R 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS R 300 " --> pdb=" O THR R 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR R 304 " --> pdb=" O ASP R 241 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'R' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY R 310 " --> pdb=" O ASP R 487 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N MET R 484 " --> pdb=" O LEU R 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP R 465 " --> pdb=" O LEU R 486 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'R' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR R 492 " --> pdb=" O TRP R 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE R 489 " --> pdb=" O PHE R 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU R 493 " --> pdb=" O LEU R 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR R 531 " --> pdb=" O THR R 495 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'R' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL R 635 " --> pdb=" O VAL R 706 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ARG R 703 " --> pdb=" O GLN R 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN R 699 " --> pdb=" O ARG R 703 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'R' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG R 643 " --> pdb=" O ILE R 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE R 665 " --> pdb=" O ARG R 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU R 663 " --> pdb=" O ASN R 645 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'S' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL S 34 " --> pdb=" O ILE S 4 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN S 8 " --> pdb=" O PRO S 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY S 54 " --> pdb=" O VAL S 3 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP S 58 " --> pdb=" O LEU S 7 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'S' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG S 212 " --> pdb=" O VAL S 380 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA S 375 " --> pdb=" O THR S 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR S 365 " --> pdb=" O ALA S 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN S 363 " --> pdb=" O MET S 377 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N HIS S 300 " --> pdb=" O THR S 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR S 304 " --> pdb=" O ASP S 241 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'S' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY S 310 " --> pdb=" O ASP S 487 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N MET S 484 " --> pdb=" O LEU S 467 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TRP S 465 " --> pdb=" O LEU S 486 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'S' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR S 492 " --> pdb=" O TRP S 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE S 489 " --> pdb=" O PHE S 537 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU S 493 " --> pdb=" O LEU S 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR S 531 " --> pdb=" O THR S 495 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'S' and resid 632 through 636 removed outlier: 3.623A pdb=" N VAL S 635 " --> pdb=" O VAL S 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG S 703 " --> pdb=" O GLN S 699 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN S 699 " --> pdb=" O ARG S 703 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'S' and resid 642 through 646 removed outlier: 4.967A pdb=" N ARG S 643 " --> pdb=" O ILE S 665 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ILE S 665 " --> pdb=" O ARG S 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU S 663 " --> pdb=" O ASN S 645 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'T' and resid 31 through 37 removed outlier: 3.608A pdb=" N VAL T 34 " --> pdb=" O ILE T 4 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN T 8 " --> pdb=" O PRO T 36 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY T 54 " --> pdb=" O VAL T 3 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP T 58 " --> pdb=" O LEU T 7 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'T' and resid 211 through 217 removed outlier: 4.166A pdb=" N ARG T 212 " --> pdb=" O VAL T 380 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ALA T 375 " --> pdb=" O THR T 365 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR T 365 " --> pdb=" O ALA T 375 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN T 363 " --> pdb=" O MET T 377 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N HIS T 300 " --> pdb=" O THR T 237 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THR T 304 " --> pdb=" O ASP T 241 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'T' and resid 310 through 313 removed outlier: 6.486A pdb=" N GLY T 310 " --> pdb=" O ASP T 487 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET T 484 " --> pdb=" O LEU T 467 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TRP T 465 " --> pdb=" O LEU T 486 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'T' and resid 451 through 454 removed outlier: 5.532A pdb=" N THR T 492 " --> pdb=" O TRP T 454 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE T 489 " --> pdb=" O PHE T 537 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU T 493 " --> pdb=" O LEU T 533 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR T 531 " --> pdb=" O THR T 495 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'T' and resid 632 through 636 removed outlier: 3.622A pdb=" N VAL T 635 " --> pdb=" O VAL T 706 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARG T 703 " --> pdb=" O GLN T 699 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLN T 699 " --> pdb=" O ARG T 703 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'T' and resid 642 through 646 removed outlier: 4.966A pdb=" N ARG T 643 " --> pdb=" O ILE T 665 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ILE T 665 " --> pdb=" O ARG T 643 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU T 663 " --> pdb=" O ASN T 645 " (cutoff:3.500A) 5200 hydrogen bonds defined for protein. 15600 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: 56.50 Time building geometry restraints manager: 35.68 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: 23124 1.33 - 1.45: 28299 1.45 - 1.57: 63817 1.57 - 1.70: 20 1.70 - 1.82: 1340 Bond restraints: 116600 Sorted by residual: bond pdb=" OP4 LLP L 367 " pdb=" P LLP L 367 " ideal model delta sigma weight residual 1.726 1.538 0.188 2.00e-02 2.50e+03 8.86e+01 bond pdb=" OP4 LLP H 367 " pdb=" P LLP H 367 " ideal model delta sigma weight residual 1.726 1.538 0.188 2.00e-02 2.50e+03 8.86e+01 bond pdb=" OP4 LLP S 367 " pdb=" P LLP S 367 " ideal model delta sigma weight residual 1.726 1.538 0.188 2.00e-02 2.50e+03 8.85e+01 bond pdb=" OP4 LLP R 367 " pdb=" P LLP R 367 " ideal model delta sigma weight residual 1.726 1.538 0.188 2.00e-02 2.50e+03 8.84e+01 bond pdb=" OP4 LLP D 367 " pdb=" P LLP D 367 " ideal model delta sigma weight residual 1.726 1.538 0.188 2.00e-02 2.50e+03 8.83e+01 ... (remaining 116595 not shown) Histogram of bond angle deviations from ideal: 96.29 - 103.83: 2140 103.83 - 111.37: 47131 111.37 - 118.90: 46126 118.90 - 126.44: 61040 126.44 - 133.97: 1703 Bond angle restraints: 158140 Sorted by residual: angle pdb=" N ASN F 8 " pdb=" CA ASN F 8 " pdb=" C ASN F 8 " ideal model delta sigma weight residual 110.33 121.95 -11.62 1.29e+00 6.01e-01 8.12e+01 angle pdb=" N ASN K 8 " pdb=" CA ASN K 8 " pdb=" C ASN K 8 " ideal model delta sigma weight residual 110.33 121.94 -11.61 1.29e+00 6.01e-01 8.10e+01 angle pdb=" N ASN J 8 " pdb=" CA ASN J 8 " pdb=" C ASN J 8 " ideal model delta sigma weight residual 110.33 121.94 -11.61 1.29e+00 6.01e-01 8.09e+01 angle pdb=" N ASN P 8 " pdb=" CA ASN P 8 " pdb=" C ASN P 8 " ideal model delta sigma weight residual 110.33 121.93 -11.60 1.29e+00 6.01e-01 8.09e+01 angle pdb=" N ASN D 8 " pdb=" CA ASN D 8 " pdb=" C ASN D 8 " ideal model delta sigma weight residual 110.33 121.93 -11.60 1.29e+00 6.01e-01 8.08e+01 ... (remaining 158135 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 19.18: 64723 19.18 - 38.36: 4217 38.36 - 57.54: 505 57.54 - 76.72: 195 76.72 - 95.90: 60 Dihedral angle restraints: 69700 sinusoidal: 28140 harmonic: 41560 Sorted by residual: dihedral pdb=" CA PRO O 259 " pdb=" C PRO O 259 " pdb=" N ILE O 260 " pdb=" CA ILE O 260 " ideal model delta harmonic sigma weight residual 180.00 145.54 34.46 0 5.00e+00 4.00e-02 4.75e+01 dihedral pdb=" CA PRO I 259 " pdb=" C PRO I 259 " pdb=" N ILE I 260 " pdb=" CA ILE I 260 " ideal model delta harmonic sigma weight residual 180.00 145.54 34.46 0 5.00e+00 4.00e-02 4.75e+01 dihedral pdb=" CA PRO H 259 " pdb=" C PRO H 259 " pdb=" N ILE H 260 " pdb=" CA ILE H 260 " ideal model delta harmonic sigma weight residual 180.00 145.55 34.45 0 5.00e+00 4.00e-02 4.75e+01 ... (remaining 69697 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.058: 13126 0.058 - 0.116: 3352 0.116 - 0.174: 642 0.174 - 0.231: 140 0.231 - 0.289: 80 Chirality restraints: 17340 Sorted by residual: chirality pdb=" CA ILE G 4 " pdb=" N ILE G 4 " pdb=" C ILE G 4 " pdb=" CB ILE G 4 " both_signs ideal model delta sigma weight residual False 2.43 2.72 -0.29 2.00e-01 2.50e+01 2.09e+00 chirality pdb=" CA ILE E 4 " pdb=" N ILE E 4 " pdb=" C ILE E 4 " pdb=" CB ILE E 4 " both_signs ideal model delta sigma weight residual False 2.43 2.72 -0.29 2.00e-01 2.50e+01 2.07e+00 chirality pdb=" CA ILE I 4 " pdb=" N ILE I 4 " pdb=" C ILE I 4 " pdb=" CB ILE I 4 " both_signs ideal model delta sigma weight residual False 2.43 2.72 -0.29 2.00e-01 2.50e+01 2.07e+00 ... (remaining 17337 not shown) Planarity restraints: 20300 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CE LLP L 367 " -0.275 2.00e-02 2.50e+03 2.59e-01 6.70e+02 pdb=" NZ LLP L 367 " 0.279 2.00e-02 2.50e+03 pdb=" C4 LLP L 367 " -0.242 2.00e-02 2.50e+03 pdb=" C4' LLP L 367 " 0.237 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CE LLP G 367 " -0.275 2.00e-02 2.50e+03 2.59e-01 6.69e+02 pdb=" NZ LLP G 367 " 0.279 2.00e-02 2.50e+03 pdb=" C4 LLP G 367 " -0.241 2.00e-02 2.50e+03 pdb=" C4' LLP G 367 " 0.237 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CE LLP M 367 " -0.275 2.00e-02 2.50e+03 2.59e-01 6.69e+02 pdb=" NZ LLP M 367 " 0.279 2.00e-02 2.50e+03 pdb=" C4 LLP M 367 " -0.241 2.00e-02 2.50e+03 pdb=" C4' LLP M 367 " 0.237 2.00e-02 2.50e+03 ... (remaining 20297 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 17624 2.76 - 3.29: 108446 3.29 - 3.83: 196558 3.83 - 4.36: 231677 4.36 - 4.90: 401665 Nonbonded interactions: 955970 Sorted by model distance: nonbonded pdb=" OE1 GLN E 374 " pdb=" OG1 THR I 217 " model vdw 2.225 2.440 nonbonded pdb=" OH TYR N 336 " pdb=" OD2 ASP N 487 " model vdw 2.244 2.440 nonbonded pdb=" OH TYR H 336 " pdb=" OD2 ASP H 487 " model vdw 2.244 2.440 nonbonded pdb=" OG1 THR E 217 " pdb=" OE1 GLN I 374 " model vdw 2.244 2.440 nonbonded pdb=" OH TYR I 336 " pdb=" OD2 ASP I 487 " model vdw 2.245 2.440 ... (remaining 955965 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' } 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: 1.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 11.620 Check model and map are aligned: 1.230 Set scattering table: 0.800 Process input model: 252.290 Find NCS groups from input model: 6.140 Set up NCS constraints: 0.700 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 276.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.188 116600 Z= 0.496 Angle : 0.946 11.622 158140 Z= 0.534 Chirality : 0.057 0.289 17340 Planarity : 0.010 0.259 20300 Dihedral : 13.076 95.904 43020 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.36 % Favored : 95.64 % Rotamer: Outliers : 0.81 % Allowed : 1.00 % Favored : 98.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % Twisted Proline : 0.00 % Twisted General : 0.15 % 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: -1.34 (0.07), residues: 14120 helix: -0.19 (0.06), residues: 5840 sheet: -2.02 (0.11), residues: 1940 loop : -1.05 (0.08), residues: 6340 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2888 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 2788 time to evaluate : 9.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 100 outliers final: 35 residues processed: 2846 average time/residue: 0.9306 time to fit residues: 4680.0307 Evaluate side-chains 1862 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 1827 time to evaluate : 9.747 Switching outliers to nearest non-outliers outliers start: 35 outliers final: 0 residues processed: 35 average time/residue: 0.8163 time to fit residues: 66.7388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1199 optimal weight: 5.9990 chunk 1076 optimal weight: 5.9990 chunk 597 optimal weight: 9.9990 chunk 367 optimal weight: 7.9990 chunk 726 optimal weight: 0.0060 chunk 575 optimal weight: 5.9990 chunk 1112 optimal weight: 4.9990 chunk 430 optimal weight: 6.9990 chunk 676 optimal weight: 10.0000 chunk 828 optimal weight: 3.9990 chunk 1289 optimal weight: 3.9990 overall best weight: 3.8004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 49 ASN A 218 ASN A 385 ASN ** B 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 49 ASN B 76 ASN B 119 GLN B 218 ASN B 385 ASN C 30 ASN C 218 ASN C 385 ASN C 483 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 ASN D 37 ASN D 218 ASN D 385 ASN E 76 ASN E 218 ASN E 385 ASN F 49 ASN F 76 ASN F 126 ASN F 218 ASN F 338 ASN F 366 HIS F 385 ASN F 600 HIS F 645 ASN G 49 ASN G 76 ASN G 126 ASN G 218 ASN G 243 ASN G 277 GLN G 300 HIS G 338 ASN G 385 ASN G 600 HIS G 645 ASN H 126 ASN H 218 ASN H 245 HIS H 338 ASN H 366 HIS H 385 ASN H 600 HIS H 645 ASN I 126 ASN I 218 ASN I 338 ASN I 366 HIS I 385 ASN I 600 HIS I 645 ASN J 49 ASN J 76 ASN J 218 ASN J 277 GLN J 338 ASN J 366 HIS J 385 ASN J 600 HIS J 645 ASN K 49 ASN K 338 ASN K 385 ASN K 600 HIS L 49 ASN L 277 GLN L 338 ASN L 385 ASN ** L 483 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 600 HIS L 645 ASN M 49 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 218 ASN M 243 ASN M 338 ASN M 385 ASN M 600 HIS N 9 HIS N 49 ASN N 218 ASN N 338 ASN N 385 ASN ** N 483 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 600 HIS O 9 HIS O 49 ASN ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 218 ASN O 277 GLN O 338 ASN O 385 ASN O 600 HIS P 9 HIS P 49 ASN P 218 ASN P 277 GLN P 338 ASN P 385 ASN P 600 HIS ** Q 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN Q 338 ASN Q 385 ASN Q 600 HIS R 49 ASN R 277 GLN R 338 ASN R 385 ASN ** R 483 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 600 HIS R 645 ASN ** S 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 49 ASN S 218 ASN S 338 ASN S 385 ASN S 600 HIS T 9 HIS T 49 ASN T 218 ASN T 243 ASN T 277 GLN T 338 ASN T 385 ASN T 600 HIS Total number of N/Q/H flips: 122 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7862 moved from start: 0.2007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 116600 Z= 0.292 Angle : 0.614 12.911 158140 Z= 0.314 Chirality : 0.044 0.204 17340 Planarity : 0.005 0.048 20300 Dihedral : 7.451 99.263 15640 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 12.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 2.03 % Allowed : 11.27 % Favored : 86.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % 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: -0.51 (0.07), residues: 14120 helix: 0.59 (0.07), residues: 6100 sheet: -1.77 (0.11), residues: 1980 loop : -0.66 (0.08), residues: 6040 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2212 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 1961 time to evaluate : 9.953 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 251 outliers final: 165 residues processed: 2089 average time/residue: 0.9168 time to fit residues: 3419.3377 Evaluate side-chains 1877 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 1712 time to evaluate : 9.787 Switching outliers to nearest non-outliers outliers start: 165 outliers final: 0 residues processed: 165 average time/residue: 0.7927 time to fit residues: 263.5917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 716 optimal weight: 0.4980 chunk 400 optimal weight: 0.9990 chunk 1073 optimal weight: 5.9990 chunk 878 optimal weight: 4.9990 chunk 355 optimal weight: 9.9990 chunk 1291 optimal weight: 5.9990 chunk 1395 optimal weight: 6.9990 chunk 1150 optimal weight: 6.9990 chunk 1281 optimal weight: 10.0000 chunk 440 optimal weight: 9.9990 chunk 1036 optimal weight: 5.9990 overall best weight: 3.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 305 ASN ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 243 ASN C 483 HIS D 23 HIS ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 76 ASN F 366 HIS G 300 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 76 ASN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 243 ASN I 366 HIS J 126 ASN K 243 ASN K 305 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 243 ASN L 305 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN M 314 ASN N 243 ASN N 305 ASN O 9 HIS ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 294 ASN O 305 ASN P 9 HIS P 294 ASN P 305 ASN Q 243 ASN Q 305 ASN R 243 ASN R 305 ASN ** S 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 243 ASN S 305 ASN S 314 ASN T 305 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.2415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 116600 Z= 0.279 Angle : 0.582 9.958 158140 Z= 0.295 Chirality : 0.043 0.234 17340 Planarity : 0.004 0.051 20300 Dihedral : 7.208 103.312 15640 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 12.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 1.53 % Allowed : 14.17 % Favored : 84.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % 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: -0.13 (0.07), residues: 14120 helix: 1.04 (0.07), residues: 6000 sheet: -1.65 (0.11), residues: 1960 loop : -0.57 (0.08), residues: 6160 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2042 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1853 time to evaluate : 9.956 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 189 outliers final: 95 residues processed: 1960 average time/residue: 0.9606 time to fit residues: 3357.4174 Evaluate side-chains 1761 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1666 time to evaluate : 9.886 Switching outliers to nearest non-outliers outliers start: 95 outliers final: 0 residues processed: 95 average time/residue: 0.7958 time to fit residues: 157.3468 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1276 optimal weight: 20.0000 chunk 971 optimal weight: 10.0000 chunk 670 optimal weight: 9.9990 chunk 142 optimal weight: 10.0000 chunk 616 optimal weight: 8.9990 chunk 867 optimal weight: 4.9990 chunk 1296 optimal weight: 9.9990 chunk 1372 optimal weight: 5.9990 chunk 677 optimal weight: 5.9990 chunk 1228 optimal weight: 10.0000 chunk 369 optimal weight: 4.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 277 GLN A 483 HIS A 521 HIS B 305 ASN B 419 ASN B 521 HIS ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 76 ASN C 419 ASN C 483 HIS C 521 HIS ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 483 HIS F 366 HIS G 300 HIS G 338 ASN ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 GLN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 366 HIS J 300 HIS K 23 HIS K 305 ASN K 645 ASN N 294 ASN N 305 ASN N 592 ASN ** O 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 305 ASN O 396 HIS ** P 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN P 338 ASN P 396 HIS Q 305 ASN Q 645 ASN S 23 HIS T 294 ASN T 305 ASN T 592 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7941 moved from start: 0.2875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 116600 Z= 0.416 Angle : 0.657 11.593 158140 Z= 0.333 Chirality : 0.045 0.214 17340 Planarity : 0.005 0.056 20300 Dihedral : 7.284 106.777 15640 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 14.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 2.57 % Allowed : 15.89 % Favored : 81.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % 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 (0.07), residues: 14120 helix: 0.95 (0.07), residues: 6000 sheet: -1.62 (0.12), residues: 1760 loop : -0.55 (0.08), residues: 6360 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2031 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1714 time to evaluate : 9.744 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 317 outliers final: 172 residues processed: 1911 average time/residue: 0.9260 time to fit residues: 3174.7452 Evaluate side-chains 1757 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1585 time to evaluate : 9.783 Switching outliers to nearest non-outliers outliers start: 172 outliers final: 0 residues processed: 172 average time/residue: 0.8047 time to fit residues: 278.7971 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1143 optimal weight: 4.9990 chunk 779 optimal weight: 20.0000 chunk 19 optimal weight: 7.9990 chunk 1021 optimal weight: 2.9990 chunk 566 optimal weight: 8.9990 chunk 1171 optimal weight: 5.9990 chunk 948 optimal weight: 6.9990 chunk 1 optimal weight: 2.9990 chunk 700 optimal weight: 8.9990 chunk 1231 optimal weight: 3.9990 chunk 346 optimal weight: 9.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 481 ASN A 591 GLN B 305 ASN ** C 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 481 ASN F 277 GLN F 366 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 481 ASN J 300 HIS K 23 HIS K 305 ASN L 305 ASN M 305 ASN N 250 HIS N 294 ASN N 305 ASN N 645 ASN O 305 ASN O 338 ASN P 305 ASN Q 305 ASN R 305 ASN S 305 ASN T 250 HIS T 294 ASN T 305 ASN T 645 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7914 moved from start: 0.2948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 116600 Z= 0.307 Angle : 0.597 11.445 158140 Z= 0.300 Chirality : 0.043 0.245 17340 Planarity : 0.004 0.056 20300 Dihedral : 7.095 108.650 15640 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 13.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 1.43 % Allowed : 17.30 % Favored : 81.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % 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: 0.03 (0.07), residues: 14120 helix: 1.06 (0.07), residues: 6120 sheet: -1.56 (0.11), residues: 1960 loop : -0.38 (0.09), residues: 6040 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1952 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 1775 time to evaluate : 9.872 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 177 outliers final: 81 residues processed: 1875 average time/residue: 0.9384 time to fit residues: 3147.6290 Evaluate side-chains 1718 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 1637 time to evaluate : 9.832 Switching outliers to nearest non-outliers outliers start: 81 outliers final: 0 residues processed: 81 average time/residue: 0.8066 time to fit residues: 138.2252 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 461 optimal weight: 0.0570 chunk 1236 optimal weight: 8.9990 chunk 271 optimal weight: 9.9990 chunk 805 optimal weight: 2.9990 chunk 338 optimal weight: 0.0970 chunk 1373 optimal weight: 6.9990 chunk 1140 optimal weight: 3.9990 chunk 636 optimal weight: 5.9990 chunk 114 optimal weight: 4.9990 chunk 454 optimal weight: 6.9990 chunk 721 optimal weight: 2.9990 overall best weight: 2.0302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 277 GLN B 152 HIS B 305 ASN B 481 ASN C 23 HIS ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 481 ASN ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN ** E 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 419 ASN F 243 ASN F 366 HIS G 300 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 305 ASN L 152 HIS L 305 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN M 396 HIS M 481 ASN N 294 ASN O 305 ASN P 305 ASN P 338 ASN Q 218 ASN Q 305 ASN R 152 HIS R 218 ASN R 305 ASN S 305 ASN T 294 ASN T 305 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7861 moved from start: 0.3006 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 116600 Z= 0.197 Angle : 0.547 12.607 158140 Z= 0.273 Chirality : 0.042 0.233 17340 Planarity : 0.004 0.055 20300 Dihedral : 6.831 106.177 15640 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 12.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 1.27 % Allowed : 17.90 % Favored : 80.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % 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: 0.38 (0.07), residues: 14120 helix: 1.40 (0.07), residues: 6060 sheet: -1.47 (0.12), residues: 1960 loop : -0.21 (0.09), residues: 6100 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2030 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 1873 time to evaluate : 9.808 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 157 outliers final: 90 residues processed: 1956 average time/residue: 0.9354 time to fit residues: 3272.3199 Evaluate side-chains 1804 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 1714 time to evaluate : 8.776 Switching outliers to nearest non-outliers outliers start: 90 outliers final: 0 residues processed: 90 average time/residue: 0.7842 time to fit residues: 146.5559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1324 optimal weight: 4.9990 chunk 154 optimal weight: 2.9990 chunk 782 optimal weight: 4.9990 chunk 1003 optimal weight: 7.9990 chunk 777 optimal weight: 7.9990 chunk 1156 optimal weight: 0.9980 chunk 767 optimal weight: 8.9990 chunk 1368 optimal weight: 10.0000 chunk 856 optimal weight: 4.9990 chunk 834 optimal weight: 2.9990 chunk 631 optimal weight: 0.0060 overall best weight: 2.4002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 277 GLN B 305 ASN C 23 HIS ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN ** E 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 243 ASN F 366 HIS G 294 ASN ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 305 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 305 ASN L 338 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 197 HIS ** M 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN N 305 ASN N 594 HIS ** O 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 218 ASN O 305 ASN O 458 HIS ** P 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN P 338 ASN Q 305 ASN ** Q 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 305 ASN R 338 ASN S 197 HIS T 294 ASN T 305 ASN T 594 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.3103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 116600 Z= 0.213 Angle : 0.561 13.084 158140 Z= 0.278 Chirality : 0.042 0.219 17340 Planarity : 0.004 0.056 20300 Dihedral : 6.709 104.804 15640 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 12.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.96 % Favored : 96.04 % Rotamer: Outliers : 1.12 % Allowed : 18.72 % Favored : 80.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % 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: 14120 helix: 1.57 (0.07), residues: 6000 sheet: -1.42 (0.12), residues: 1960 loop : -0.29 (0.09), residues: 6160 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1942 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1804 time to evaluate : 9.803 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 138 outliers final: 63 residues processed: 1880 average time/residue: 0.9131 time to fit residues: 3067.8096 Evaluate side-chains 1752 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 1689 time to evaluate : 9.935 Switching outliers to nearest non-outliers outliers start: 63 outliers final: 0 residues processed: 63 average time/residue: 0.8181 time to fit residues: 112.2916 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 846 optimal weight: 0.9980 chunk 546 optimal weight: 4.9990 chunk 817 optimal weight: 7.9990 chunk 412 optimal weight: 10.0000 chunk 268 optimal weight: 0.9990 chunk 265 optimal weight: 9.9990 chunk 870 optimal weight: 8.9990 chunk 932 optimal weight: 6.9990 chunk 676 optimal weight: 9.9990 chunk 127 optimal weight: 6.9990 chunk 1075 optimal weight: 0.7980 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 HIS ** A 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 277 GLN B 305 ASN C 23 HIS C 49 ASN ** C 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN E 23 HIS F 366 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 363 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 193 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 305 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN N 305 ASN ** O 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 305 ASN O 338 ASN ** P 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN P 338 ASN ** Q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 305 ASN ** R 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 23 HIS S 197 HIS ** S 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 305 ASN T 294 ASN T 305 ASN T 338 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7875 moved from start: 0.3181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 116600 Z= 0.242 Angle : 0.576 13.131 158140 Z= 0.286 Chirality : 0.043 0.272 17340 Planarity : 0.004 0.056 20300 Dihedral : 6.663 105.504 15640 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 12.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.23 % Favored : 95.77 % Rotamer: Outliers : 1.00 % Allowed : 18.96 % Favored : 80.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.07), residues: 14120 helix: 1.52 (0.07), residues: 6120 sheet: -1.44 (0.11), residues: 2080 loop : -0.21 (0.09), residues: 5920 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1868 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 1744 time to evaluate : 9.688 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 124 outliers final: 70 residues processed: 1805 average time/residue: 0.9372 time to fit residues: 3028.7239 Evaluate side-chains 1740 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 1670 time to evaluate : 9.745 Switching outliers to nearest non-outliers outliers start: 70 outliers final: 0 residues processed: 70 average time/residue: 0.7615 time to fit residues: 115.4847 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1245 optimal weight: 3.9990 chunk 1311 optimal weight: 0.9980 chunk 1196 optimal weight: 0.9990 chunk 1275 optimal weight: 9.9990 chunk 1310 optimal weight: 9.9990 chunk 767 optimal weight: 6.9990 chunk 555 optimal weight: 4.9990 chunk 1001 optimal weight: 0.0980 chunk 391 optimal weight: 5.9990 chunk 1152 optimal weight: 7.9990 chunk 1206 optimal weight: 1.9990 overall best weight: 1.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 305 ASN B 338 ASN C 23 HIS ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN E 23 HIS E 152 HIS F 366 HIS ** F 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 84 ASN ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 84 ASN ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 305 ASN K 338 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 305 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN ** M 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 23 HIS ** N 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 126 ASN N 294 ASN N 305 ASN N 338 ASN ** N 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 23 HIS ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 305 ASN ** P 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN Q 305 ASN R 218 ASN ** R 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 305 ASN ** R 483 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 197 HIS ** S 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 23 HIS T 294 ASN T 305 ASN T 379 HIS Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 0.3254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 116600 Z= 0.180 Angle : 0.559 14.350 158140 Z= 0.275 Chirality : 0.042 0.232 17340 Planarity : 0.004 0.056 20300 Dihedral : 6.469 103.468 15640 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 12.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer: Outliers : 0.45 % Allowed : 19.57 % Favored : 79.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.07), residues: 14120 helix: 1.68 (0.07), residues: 6120 sheet: -1.40 (0.11), residues: 2080 loop : -0.16 (0.09), residues: 5920 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1897 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 1842 time to evaluate : 9.838 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 55 outliers final: 25 residues processed: 1867 average time/residue: 0.9456 time to fit residues: 3158.1524 Evaluate side-chains 1749 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 1724 time to evaluate : 9.799 Switching outliers to nearest non-outliers outliers start: 25 outliers final: 0 residues processed: 25 average time/residue: 0.8161 time to fit residues: 52.1205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1270 optimal weight: 7.9990 chunk 837 optimal weight: 2.9990 chunk 1348 optimal weight: 7.9990 chunk 823 optimal weight: 10.0000 chunk 639 optimal weight: 10.0000 chunk 937 optimal weight: 10.0000 chunk 1414 optimal weight: 0.8980 chunk 1302 optimal weight: 0.8980 chunk 1126 optimal weight: 9.9990 chunk 116 optimal weight: 0.0570 chunk 870 optimal weight: 8.9990 overall best weight: 2.5702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 419 ASN B 305 ASN B 338 ASN C 23 HIS C 152 HIS ** C 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 338 ASN ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN E 23 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 478 ASN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 197 HIS ** K 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 305 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 197 HIS ** L 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN ** M 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 396 HIS N 23 HIS ** N 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 218 ASN O 305 ASN P 23 HIS P 305 ASN Q 305 ASN R 305 ASN ** S 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 23 HIS ** T 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 294 ASN T 305 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.3311 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 116600 Z= 0.225 Angle : 0.588 16.098 158140 Z= 0.289 Chirality : 0.043 0.212 17340 Planarity : 0.004 0.056 20300 Dihedral : 6.448 99.441 15640 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 12.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer: Outliers : 0.41 % Allowed : 20.11 % Favored : 79.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.07), residues: 14120 helix: 1.67 (0.07), residues: 6120 sheet: -1.39 (0.11), residues: 2080 loop : -0.13 (0.09), residues: 5920 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28240 Ramachandran restraints generated. 14120 Oldfield, 0 Emsley, 14120 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1771 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 1721 time to evaluate : 9.915 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 50 outliers final: 22 residues processed: 1736 average time/residue: 0.9578 time to fit residues: 2962.5296 Evaluate side-chains 1699 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 1677 time to evaluate : 9.844 Switching outliers to nearest non-outliers outliers start: 22 outliers final: 0 residues processed: 22 average time/residue: 0.8640 time to fit residues: 48.8815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 690 optimal weight: 10.0000 chunk 894 optimal weight: 0.8980 chunk 1200 optimal weight: 8.9990 chunk 345 optimal weight: 30.0000 chunk 1038 optimal weight: 7.9990 chunk 166 optimal weight: 9.9990 chunk 313 optimal weight: 1.9990 chunk 1128 optimal weight: 10.0000 chunk 472 optimal weight: 9.9990 chunk 1158 optimal weight: 3.9990 chunk 142 optimal weight: 10.0000 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 23 HIS C 338 ASN ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN D 419 ASN D 521 HIS E 23 HIS ** E 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 521 HIS F 245 HIS F 366 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 478 ASN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 193 HIS K 197 HIS K 305 ASN ** K 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 458 HIS ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN ** M 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 23 HIS N 294 ASN N 305 ASN N 458 HIS O 23 HIS O 218 ASN O 305 ASN ** P 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN Q 218 ASN Q 305 ASN Q 458 HIS R 305 ASN S 23 HIS S 197 HIS S 218 ASN S 305 ASN T 23 HIS T 294 ASN T 305 ASN T 338 ASN T 594 HIS Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.125701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.109626 restraints weight = 188142.653| |-----------------------------------------------------------------------------| r_work (start): 0.3432 rms_B_bonded: 2.48 r_work: 0.3319 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work (final): 0.3319 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8101 moved from start: 0.3364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 116600 Z= 0.344 Angle : 0.651 14.955 158140 Z= 0.323 Chirality : 0.045 0.262 17340 Planarity : 0.004 0.056 20300 Dihedral : 6.589 105.477 15640 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 13.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.13 % Favored : 94.87 % Rotamer: Outliers : 0.58 % Allowed : 20.00 % Favored : 79.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.15 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.07), residues: 14120 helix: 1.47 (0.07), residues: 6120 sheet: -1.45 (0.11), residues: 1960 loop : -0.18 (0.09), residues: 6040 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42384.91 seconds wall clock time: 734 minutes 50.64 seconds (44090.64 seconds total)