Starting phenix.real_space_refine on Thu Jan 18 23:27:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/01_2024/6yn6_10850_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/01_2024/6yn6_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_10850/01_2024/6yn6_10850.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/01_2024/6yn6_10850.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/01_2024/6yn6_10850_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yn6_10850/01_2024/6yn6_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: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/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: 42.00, 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: 32.61 Conformation dependent library (CDL) restraints added in 15.0 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: 24.95 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: 51.42 Time building geometry restraints manager: 36.04 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: 1.910 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: 0.080 Extract box with map and model: 10.800 Check model and map are aligned: 1.180 Set scattering table: 0.770 Process input model: 248.690 Find NCS groups from input model: 6.070 Set up NCS constraints: 0.710 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:2.150 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 272.380 ------------------------------------------------------------------------------- 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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP E 454 HIS 0.005 0.001 HIS O 474 PHE 0.062 0.003 PHE I 535 TYR 0.022 0.002 TYR J 517 ARG 0.009 0.001 ARG D 266 *********************** 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 : 9.806 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: A 1 MET cc_start: 0.6520 (mmp) cc_final: 0.6177 (mmt) REVERT: A 75 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7478 (tm-30) REVERT: A 201 GLU cc_start: 0.7815 (mp0) cc_final: 0.7521 (mp0) REVERT: A 326 SER cc_start: 0.7531 (m) cc_final: 0.6744 (p) REVERT: A 336 TYR cc_start: 0.8732 (p90) cc_final: 0.8022 (p90) REVERT: A 387 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6953 (tp30) REVERT: A 452 ASP cc_start: 0.7265 (t0) cc_final: 0.7045 (t0) REVERT: B 326 SER cc_start: 0.7336 (m) cc_final: 0.6612 (p) REVERT: B 336 TYR cc_start: 0.8773 (p90) cc_final: 0.7929 (p90) REVERT: B 343 TYR cc_start: 0.8217 (m-80) cc_final: 0.7138 (m-80) REVERT: B 452 ASP cc_start: 0.7283 (t0) cc_final: 0.6935 (t0) REVERT: B 504 MET cc_start: 0.8318 (mmm) cc_final: 0.7732 (mmm) REVERT: B 565 ARG cc_start: 0.7757 (mtp85) cc_final: 0.7360 (mtp85) REVERT: B 618 MET cc_start: 0.7933 (ptp) cc_final: 0.7687 (ptp) REVERT: B 640 MET cc_start: 0.8408 (ptm) cc_final: 0.8208 (ptm) REVERT: B 668 GLU cc_start: 0.8532 (mp0) cc_final: 0.8284 (mp0) REVERT: C 23 HIS cc_start: 0.6390 (t-170) cc_final: 0.6088 (t70) REVERT: C 75 GLU cc_start: 0.7957 (tm-30) cc_final: 0.7727 (tm-30) REVERT: C 86 TYR cc_start: 0.8250 (m-80) cc_final: 0.7954 (m-80) REVERT: C 201 GLU cc_start: 0.7923 (mp0) cc_final: 0.7361 (mp0) REVERT: C 215 MET cc_start: 0.7498 (mtm) cc_final: 0.7263 (mtm) REVERT: C 326 SER cc_start: 0.7472 (m) cc_final: 0.6944 (p) REVERT: C 336 TYR cc_start: 0.8826 (p90) cc_final: 0.8076 (p90) REVERT: C 452 ASP cc_start: 0.7285 (t0) cc_final: 0.7060 (t0) REVERT: C 504 MET cc_start: 0.8322 (mmm) cc_final: 0.8078 (mmm) REVERT: C 618 MET cc_start: 0.7923 (ptp) cc_final: 0.7673 (ptp) REVERT: C 638 ASP cc_start: 0.8097 (m-30) cc_final: 0.7886 (p0) REVERT: D 23 HIS cc_start: 0.6583 (t-170) cc_final: 0.5843 (t70) REVERT: D 75 GLU cc_start: 0.7811 (tm-30) cc_final: 0.7300 (tm-30) REVERT: D 96 LEU cc_start: 0.8815 (mt) cc_final: 0.8586 (mp) REVERT: D 98 LEU cc_start: 0.8306 (mt) cc_final: 0.8001 (mt) REVERT: D 201 GLU cc_start: 0.7716 (mp0) cc_final: 0.7431 (mp0) REVERT: D 326 SER cc_start: 0.7222 (m) cc_final: 0.6521 (p) REVERT: D 336 TYR cc_start: 0.8820 (p90) cc_final: 0.8164 (p90) REVERT: D 387 GLU cc_start: 0.7038 (mm-30) cc_final: 0.6833 (tp30) REVERT: D 504 MET cc_start: 0.8289 (mmm) cc_final: 0.7092 (mmm) REVERT: D 631 MET cc_start: 0.8387 (mmt) cc_final: 0.8178 (mmm) REVERT: D 668 GLU cc_start: 0.8678 (mp0) cc_final: 0.8397 (mp0) REVERT: E 23 HIS cc_start: 0.6680 (t-170) cc_final: 0.6197 (t-170) REVERT: E 201 GLU cc_start: 0.7715 (mp0) cc_final: 0.7412 (mp0) REVERT: E 215 MET cc_start: 0.7670 (mtm) cc_final: 0.7358 (mtm) REVERT: E 326 SER cc_start: 0.7276 (m) cc_final: 0.6863 (p) REVERT: E 336 TYR cc_start: 0.8735 (p90) cc_final: 0.8055 (p90) REVERT: E 452 ASP cc_start: 0.7195 (t0) cc_final: 0.6970 (t0) REVERT: E 484 MET cc_start: 0.7642 (mmm) cc_final: 0.7335 (mmt) REVERT: E 504 MET cc_start: 0.8342 (mmm) cc_final: 0.7782 (mmm) REVERT: E 668 GLU cc_start: 0.8752 (mp0) cc_final: 0.8393 (mp0) REVERT: F 1 MET cc_start: 0.6292 (mmp) cc_final: 0.6001 (mmp) REVERT: F 63 ASN cc_start: 0.8100 (t0) cc_final: 0.7717 (p0) REVERT: F 241 ASP cc_start: 0.7797 (t0) cc_final: 0.7569 (t0) REVERT: F 308 TYR cc_start: 0.6962 (t80) cc_final: 0.6740 (t80) REVERT: F 562 LEU cc_start: 0.8707 (tp) cc_final: 0.8387 (tp) REVERT: F 636 TYR cc_start: 0.7984 (m-80) cc_final: 0.7503 (m-80) REVERT: F 668 GLU cc_start: 0.8270 (mp0) cc_final: 0.8050 (mp0) REVERT: G 61 LYS cc_start: 0.8218 (mtpp) cc_final: 0.7359 (mttt) REVERT: G 63 ASN cc_start: 0.8134 (t0) cc_final: 0.7769 (p0) REVERT: G 272 LEU cc_start: 0.8606 (mm) cc_final: 0.8394 (mt) REVERT: G 277 GLN cc_start: 0.7649 (mt0) cc_final: 0.7195 (mt0) REVERT: G 308 TYR cc_start: 0.6949 (t80) cc_final: 0.6571 (t80) REVERT: G 314 ASN cc_start: 0.8690 (t0) cc_final: 0.8485 (t0) REVERT: G 336 TYR cc_start: 0.8444 (p90) cc_final: 0.8223 (p90) REVERT: G 395 MET cc_start: 0.8264 (ttm) cc_final: 0.7954 (ttp) REVERT: G 485 TYR cc_start: 0.8610 (m-80) cc_final: 0.8301 (m-10) REVERT: G 498 MET cc_start: 0.7773 (mmt) cc_final: 0.7530 (mmt) REVERT: G 562 LEU cc_start: 0.8853 (tp) cc_final: 0.8527 (tp) REVERT: H 1 MET cc_start: 0.6312 (mmp) cc_final: 0.5983 (mmp) REVERT: H 53 CYS cc_start: 0.8321 (p) cc_final: 0.8065 (p) REVERT: H 161 SER cc_start: 0.8776 (m) cc_final: 0.8546 (p) REVERT: H 308 TYR cc_start: 0.6865 (t80) cc_final: 0.6382 (t80) REVERT: H 336 TYR cc_start: 0.8597 (p90) cc_final: 0.7980 (p90) REVERT: H 395 MET cc_start: 0.8404 (ttm) cc_final: 0.8105 (ttp) REVERT: H 562 LEU cc_start: 0.8682 (tp) cc_final: 0.8315 (tp) REVERT: H 678 MET cc_start: 0.8466 (tmm) cc_final: 0.8248 (ppp) REVERT: I 63 ASN cc_start: 0.8009 (t0) cc_final: 0.7621 (p0) REVERT: I 161 SER cc_start: 0.8770 (m) cc_final: 0.8377 (p) REVERT: I 176 MET cc_start: 0.8777 (mmm) cc_final: 0.8466 (mmm) REVERT: I 241 ASP cc_start: 0.7737 (t0) cc_final: 0.7529 (t0) REVERT: I 277 GLN cc_start: 0.7669 (mt0) cc_final: 0.7178 (mt0) REVERT: I 308 TYR cc_start: 0.6915 (t80) cc_final: 0.6337 (t80) REVERT: I 395 MET cc_start: 0.8248 (ttm) cc_final: 0.7856 (ttp) REVERT: I 562 LEU cc_start: 0.8707 (tp) cc_final: 0.8315 (tp) REVERT: I 636 TYR cc_start: 0.8027 (m-80) cc_final: 0.7665 (m-80) REVERT: J 1 MET cc_start: 0.6215 (mmp) cc_final: 0.5934 (mmp) REVERT: J 6 ILE cc_start: 0.9294 (OUTLIER) cc_final: 0.9040 (mm) REVERT: J 277 GLN cc_start: 0.7543 (mt0) cc_final: 0.7251 (mt0) REVERT: J 300 HIS cc_start: 0.7571 (t70) cc_final: 0.7106 (t70) REVERT: J 308 TYR cc_start: 0.6974 (t80) cc_final: 0.6613 (t80) REVERT: J 330 ASP cc_start: 0.7718 (t0) cc_final: 0.7344 (t0) REVERT: J 498 MET cc_start: 0.7724 (mmt) cc_final: 0.7303 (mmt) REVERT: J 504 MET cc_start: 0.7977 (mmm) cc_final: 0.7570 (mmm) REVERT: J 562 LEU cc_start: 0.8625 (tp) cc_final: 0.8385 (tp) REVERT: K 65 GLU cc_start: 0.7490 (tt0) cc_final: 0.7173 (tt0) REVERT: K 75 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7447 (tm-30) REVERT: K 277 GLN cc_start: 0.7809 (mt0) cc_final: 0.7105 (mt0) REVERT: K 666 THR cc_start: 0.7984 (p) cc_final: 0.7776 (p) REVERT: L 75 GLU cc_start: 0.7881 (tm-30) cc_final: 0.7512 (tm-30) REVERT: L 206 ARG cc_start: 0.7931 (mtt90) cc_final: 0.7618 (mmm160) REVERT: L 215 MET cc_start: 0.7590 (mtm) cc_final: 0.7058 (mtm) REVERT: L 308 TYR cc_start: 0.6826 (t80) cc_final: 0.6100 (t80) REVERT: L 504 MET cc_start: 0.7696 (mmm) cc_final: 0.7239 (mtp) REVERT: L 678 MET cc_start: 0.8645 (tmm) cc_final: 0.8314 (tmm) REVERT: M 308 TYR cc_start: 0.7034 (t80) cc_final: 0.6289 (t80) REVERT: M 320 LYS cc_start: 0.8793 (tppt) cc_final: 0.8274 (ttpt) REVERT: M 452 ASP cc_start: 0.7310 (t0) cc_final: 0.7080 (t0) REVERT: N 6 ILE cc_start: 0.9155 (OUTLIER) cc_final: 0.8930 (mm) REVERT: N 75 GLU cc_start: 0.7743 (tm-30) cc_final: 0.7406 (tm-30) REVERT: N 203 TYR cc_start: 0.8184 (t80) cc_final: 0.7952 (t80) REVERT: N 320 LYS cc_start: 0.8806 (tppt) cc_final: 0.8207 (ttpt) REVERT: N 395 MET cc_start: 0.8285 (ttm) cc_final: 0.7831 (ttm) REVERT: N 666 THR cc_start: 0.8230 (p) cc_final: 0.8027 (p) REVERT: O 2 ASN cc_start: 0.7498 (p0) cc_final: 0.7101 (p0) REVERT: O 6 ILE cc_start: 0.9111 (OUTLIER) cc_final: 0.8905 (mm) REVERT: O 75 GLU cc_start: 0.7742 (tm-30) cc_final: 0.7432 (tm-30) REVERT: O 206 ARG cc_start: 0.7738 (mtt90) cc_final: 0.7409 (mmm160) REVERT: O 498 MET cc_start: 0.7090 (mmt) cc_final: 0.6765 (mmt) REVERT: O 660 MET cc_start: 0.7925 (mmt) cc_final: 0.7249 (mmt) REVERT: O 678 MET cc_start: 0.8704 (tmm) cc_final: 0.8439 (tmm) REVERT: P 2 ASN cc_start: 0.7476 (p0) cc_final: 0.7070 (p0) REVERT: P 6 ILE cc_start: 0.9092 (OUTLIER) cc_final: 0.8883 (mm) REVERT: P 75 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7411 (tm-30) REVERT: P 206 ARG cc_start: 0.7664 (mtt90) cc_final: 0.7341 (mmm160) REVERT: P 498 MET cc_start: 0.7096 (mmt) cc_final: 0.6762 (mmt) REVERT: P 678 MET cc_start: 0.8743 (tmm) cc_final: 0.8480 (tmm) REVERT: Q 75 GLU cc_start: 0.7817 (tm-30) cc_final: 0.7059 (tm-30) REVERT: Q 277 GLN cc_start: 0.7751 (mt0) cc_final: 0.7020 (mt0) REVERT: Q 452 ASP cc_start: 0.7481 (t0) cc_final: 0.7234 (t0) REVERT: R 75 GLU cc_start: 0.7858 (tm-30) cc_final: 0.7520 (tm-30) REVERT: R 206 ARG cc_start: 0.7941 (mtt90) cc_final: 0.7626 (mmm160) REVERT: R 215 MET cc_start: 0.7592 (mtm) cc_final: 0.7071 (mtm) REVERT: R 308 TYR cc_start: 0.6832 (t80) cc_final: 0.6122 (t80) REVERT: R 678 MET cc_start: 0.8693 (tmm) cc_final: 0.8349 (tmm) REVERT: S 277 GLN cc_start: 0.7615 (mt0) cc_final: 0.7322 (mt0) REVERT: S 308 TYR cc_start: 0.7021 (t80) cc_final: 0.6258 (t80) REVERT: S 320 LYS cc_start: 0.8832 (tppt) cc_final: 0.8303 (ttpt) REVERT: S 452 ASP cc_start: 0.7418 (t0) cc_final: 0.7148 (t0) REVERT: S 504 MET cc_start: 0.7812 (mmm) cc_final: 0.7523 (mmm) REVERT: T 6 ILE cc_start: 0.9130 (OUTLIER) cc_final: 0.8897 (mm) REVERT: T 75 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7399 (tm-30) REVERT: T 203 TYR cc_start: 0.8128 (t80) cc_final: 0.7923 (t80) REVERT: T 320 LYS cc_start: 0.8780 (tppt) cc_final: 0.8200 (ttpt) REVERT: T 395 MET cc_start: 0.8284 (ttm) cc_final: 0.7830 (ttm) outliers start: 100 outliers final: 35 residues processed: 2846 average time/residue: 0.9145 time to fit residues: 4591.8764 Evaluate side-chains 1907 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 1867 time to evaluate : 9.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 10 MET Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain G residue 4 ILE Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain I residue 4 ILE Chi-restraints excluded: chain I residue 9 HIS Chi-restraints excluded: chain J residue 4 ILE Chi-restraints excluded: chain J residue 6 ILE Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain M residue 4 ILE Chi-restraints excluded: chain N residue 4 ILE Chi-restraints excluded: chain N residue 6 ILE Chi-restraints excluded: chain N residue 10 MET Chi-restraints excluded: chain O residue 4 ILE Chi-restraints excluded: chain O residue 6 ILE Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 6 ILE Chi-restraints excluded: chain Q residue 4 ILE Chi-restraints excluded: chain R residue 4 ILE Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain T residue 4 ILE Chi-restraints excluded: chain T residue 6 ILE Chi-restraints excluded: chain T residue 10 MET 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: 6.9990 chunk 597 optimal weight: 9.9990 chunk 367 optimal weight: 6.9990 chunk 726 optimal weight: 10.0000 chunk 575 optimal weight: 7.9990 chunk 1112 optimal weight: 5.9990 chunk 430 optimal weight: 6.9990 chunk 676 optimal weight: 10.0000 chunk 828 optimal weight: 3.9990 chunk 1289 optimal weight: 0.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- 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 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 218 ASN F 338 ASN F 366 HIS F 385 ASN F 600 HIS F 645 ASN G 49 ASN G 76 ASN G 218 ASN G 300 HIS G 338 ASN G 385 ASN G 600 HIS G 645 ASN H 218 ASN H 338 ASN H 366 HIS H 385 ASN H 600 HIS H 645 ASN I 76 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 250 HIS 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 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 600 HIS O 9 HIS O 49 ASN ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 277 GLN O 338 ASN O 385 ASN O 600 HIS P 9 HIS P 49 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 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: 116 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.2041 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 116600 Z= 0.346 Angle : 0.640 12.229 158140 Z= 0.329 Chirality : 0.045 0.208 17340 Planarity : 0.005 0.049 20300 Dihedral : 7.645 102.320 15729 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 13.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 2.31 % Allowed : 10.88 % Favored : 86.81 % 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: -0.55 (0.07), residues: 14120 helix: 0.53 (0.07), residues: 6100 sheet: -1.76 (0.11), residues: 1980 loop : -0.66 (0.08), residues: 6040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP D 454 HIS 0.013 0.001 HIS N 23 PHE 0.029 0.002 PHE M 389 TYR 0.022 0.002 TYR I 203 ARG 0.005 0.000 ARG C 468 *********************** 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 2194 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 1909 time to evaluate : 9.979 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: A 1 MET cc_start: 0.6311 (mmp) cc_final: 0.5998 (mmt) REVERT: A 75 GLU cc_start: 0.7825 (tm-30) cc_final: 0.7214 (tm-30) REVERT: A 201 GLU cc_start: 0.7611 (mp0) cc_final: 0.6750 (mp0) REVERT: A 245 HIS cc_start: 0.7444 (t70) cc_final: 0.7198 (t-170) REVERT: A 326 SER cc_start: 0.7594 (m) cc_final: 0.6677 (p) REVERT: A 336 TYR cc_start: 0.8773 (p90) cc_final: 0.7924 (p90) REVERT: A 365 THR cc_start: 0.8943 (OUTLIER) cc_final: 0.8733 (m) REVERT: A 565 ARG cc_start: 0.7965 (mtp85) cc_final: 0.7495 (mtp85) REVERT: B 201 GLU cc_start: 0.7773 (mp0) cc_final: 0.6740 (mp0) REVERT: B 326 SER cc_start: 0.7606 (m) cc_final: 0.6733 (p) REVERT: B 336 TYR cc_start: 0.8876 (p90) cc_final: 0.7894 (p90) REVERT: B 343 TYR cc_start: 0.8319 (m-80) cc_final: 0.7197 (m-80) REVERT: B 668 GLU cc_start: 0.8936 (mp0) cc_final: 0.8667 (mp0) REVERT: C 23 HIS cc_start: 0.6703 (t-170) cc_final: 0.6472 (t70) REVERT: C 75 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7278 (tm-30) REVERT: C 336 TYR cc_start: 0.8894 (p90) cc_final: 0.7996 (p90) REVERT: C 473 TRP cc_start: 0.8265 (p-90) cc_final: 0.7815 (p-90) REVERT: C 692 ASP cc_start: 0.6412 (OUTLIER) cc_final: 0.6130 (m-30) REVERT: D 2 ASN cc_start: 0.7839 (p0) cc_final: 0.7624 (p0) REVERT: D 75 GLU cc_start: 0.7822 (tm-30) cc_final: 0.7315 (tm-30) REVERT: D 86 TYR cc_start: 0.8609 (m-80) cc_final: 0.8356 (m-10) REVERT: D 206 ARG cc_start: 0.7406 (mtt90) cc_final: 0.6564 (mmm160) REVERT: D 254 MET cc_start: 0.8491 (mtm) cc_final: 0.8235 (mtm) REVERT: D 326 SER cc_start: 0.7290 (m) cc_final: 0.6400 (p) REVERT: D 336 TYR cc_start: 0.9004 (p90) cc_final: 0.8158 (p90) REVERT: D 473 TRP cc_start: 0.8082 (p-90) cc_final: 0.7757 (p-90) REVERT: D 565 ARG cc_start: 0.7765 (mtp85) cc_final: 0.7183 (mtp85) REVERT: D 631 MET cc_start: 0.8572 (mmt) cc_final: 0.8287 (mmm) REVERT: E 138 LYS cc_start: 0.8502 (tttt) cc_final: 0.8295 (ttmm) REVERT: E 201 GLU cc_start: 0.7414 (mp0) cc_final: 0.6554 (mp0) REVERT: E 336 TYR cc_start: 0.8923 (p90) cc_final: 0.8085 (p90) REVERT: E 395 MET cc_start: 0.7600 (ttm) cc_final: 0.7334 (mtp) REVERT: E 484 MET cc_start: 0.7672 (mmm) cc_final: 0.7401 (mmm) REVERT: E 504 MET cc_start: 0.8382 (mmm) cc_final: 0.7877 (mmm) REVERT: E 668 GLU cc_start: 0.8921 (mp0) cc_final: 0.8178 (mp0) REVERT: E 678 MET cc_start: 0.8907 (tmm) cc_final: 0.8575 (tmm) REVERT: F 63 ASN cc_start: 0.8296 (t0) cc_final: 0.7983 (p0) REVERT: F 241 ASP cc_start: 0.7900 (t0) cc_final: 0.7596 (t0) REVERT: F 272 LEU cc_start: 0.8282 (mt) cc_final: 0.8074 (mt) REVERT: F 308 TYR cc_start: 0.7497 (t80) cc_final: 0.7087 (t80) REVERT: F 660 MET cc_start: 0.8068 (mmt) cc_final: 0.7840 (mmt) REVERT: G 63 ASN cc_start: 0.8198 (t0) cc_final: 0.7833 (p0) REVERT: G 254 MET cc_start: 0.8465 (mtm) cc_final: 0.8028 (mtm) REVERT: G 395 MET cc_start: 0.8459 (ttm) cc_final: 0.8165 (ttp) REVERT: G 482 GLU cc_start: 0.8062 (mp0) cc_final: 0.7821 (mm-30) REVERT: G 562 LEU cc_start: 0.8743 (tp) cc_final: 0.8325 (tp) REVERT: G 692 ASP cc_start: 0.7546 (OUTLIER) cc_final: 0.7275 (t0) REVERT: H 1 MET cc_start: 0.6343 (mmp) cc_final: 0.5847 (mmp) REVERT: H 282 HIS cc_start: 0.7564 (t-90) cc_final: 0.7350 (t-90) REVERT: H 308 TYR cc_start: 0.7402 (t80) cc_final: 0.7135 (t80) REVERT: H 395 MET cc_start: 0.8575 (ttm) cc_final: 0.8140 (ttp) REVERT: H 416 MET cc_start: 0.7602 (mmt) cc_final: 0.7257 (mmt) REVERT: H 562 LEU cc_start: 0.8650 (tp) cc_final: 0.8212 (tp) REVERT: H 678 MET cc_start: 0.8457 (tmm) cc_final: 0.8256 (ppp) REVERT: I 61 LYS cc_start: 0.8366 (ttpp) cc_final: 0.7907 (ttpt) REVERT: I 63 ASN cc_start: 0.8157 (t0) cc_final: 0.7850 (p0) REVERT: I 241 ASP cc_start: 0.7826 (t0) cc_final: 0.7601 (t0) REVERT: I 252 MET cc_start: 0.8382 (mtm) cc_final: 0.8124 (mtp) REVERT: I 395 MET cc_start: 0.8472 (ttm) cc_final: 0.8161 (ttp) REVERT: I 562 LEU cc_start: 0.8684 (tp) cc_final: 0.8230 (tp) REVERT: I 593 ILE cc_start: 0.9125 (mm) cc_final: 0.8915 (mt) REVERT: I 636 TYR cc_start: 0.8102 (m-80) cc_final: 0.7708 (m-10) REVERT: J 1 MET cc_start: 0.6429 (mmp) cc_final: 0.6090 (mmp) REVERT: J 52 LEU cc_start: 0.7790 (tt) cc_final: 0.7585 (tp) REVERT: J 53 CYS cc_start: 0.8054 (p) cc_final: 0.6431 (p) REVERT: J 330 ASP cc_start: 0.7316 (t0) cc_final: 0.7031 (t70) REVERT: J 498 MET cc_start: 0.7826 (mmt) cc_final: 0.7450 (mmt) REVERT: J 562 LEU cc_start: 0.8599 (tp) cc_final: 0.8246 (tp) REVERT: J 593 ILE cc_start: 0.9240 (mm) cc_final: 0.9005 (mt) REVERT: J 631 MET cc_start: 0.8500 (mmt) cc_final: 0.7914 (mmt) REVERT: K 75 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7072 (tm-30) REVERT: K 320 LYS cc_start: 0.8774 (tppt) cc_final: 0.8552 (tppt) REVERT: K 664 MET cc_start: 0.7336 (ttp) cc_final: 0.6938 (ttp) REVERT: K 666 THR cc_start: 0.7981 (p) cc_final: 0.7759 (p) REVERT: L 158 PHE cc_start: 0.8744 (m-80) cc_final: 0.8532 (m-80) REVERT: L 678 MET cc_start: 0.8686 (tmm) cc_final: 0.8431 (tmm) REVERT: M 253 MET cc_start: 0.8096 (mtp) cc_final: 0.7849 (mtp) REVERT: M 320 LYS cc_start: 0.8879 (tppt) cc_final: 0.8599 (tppt) REVERT: M 526 GLU cc_start: 0.8139 (tp30) cc_final: 0.7665 (tp30) REVERT: M 664 MET cc_start: 0.7307 (ttp) cc_final: 0.6920 (ttp) REVERT: N 2 ASN cc_start: 0.7870 (p0) cc_final: 0.7413 (p0) REVERT: N 23 HIS cc_start: 0.6760 (OUTLIER) cc_final: 0.6474 (t-170) REVERT: N 320 LYS cc_start: 0.8833 (tppt) cc_final: 0.8563 (tppt) REVERT: N 395 MET cc_start: 0.8378 (ttm) cc_final: 0.7986 (ttm) REVERT: N 660 MET cc_start: 0.8319 (mmt) cc_final: 0.7903 (mmt) REVERT: O 65 GLU cc_start: 0.7535 (tt0) cc_final: 0.7321 (tt0) REVERT: O 320 LYS cc_start: 0.8864 (tppt) cc_final: 0.8423 (ttpt) REVERT: Q 35 TYR cc_start: 0.8339 (m-80) cc_final: 0.7989 (m-80) REVERT: Q 75 GLU cc_start: 0.7863 (tm-30) cc_final: 0.7048 (tm-30) REVERT: Q 320 LYS cc_start: 0.8778 (tppt) cc_final: 0.8557 (tppt) REVERT: Q 664 MET cc_start: 0.7430 (ttp) cc_final: 0.7016 (ttp) REVERT: R 158 PHE cc_start: 0.8748 (m-80) cc_final: 0.8545 (m-80) REVERT: R 648 MET cc_start: 0.5783 (ttt) cc_final: 0.5496 (ttt) REVERT: R 678 MET cc_start: 0.8712 (tmm) cc_final: 0.8441 (tmm) REVERT: S 2 ASN cc_start: 0.7923 (p0) cc_final: 0.7522 (p0) REVERT: S 52 LEU cc_start: 0.8184 (OUTLIER) cc_final: 0.7822 (tt) REVERT: S 158 PHE cc_start: 0.8818 (m-80) cc_final: 0.8493 (m-80) REVERT: S 253 MET cc_start: 0.8139 (mtp) cc_final: 0.7872 (mtp) REVERT: S 320 LYS cc_start: 0.8896 (tppt) cc_final: 0.8650 (tppt) REVERT: S 664 MET cc_start: 0.7404 (ttp) cc_final: 0.6964 (ttp) REVERT: T 2 ASN cc_start: 0.7847 (p0) cc_final: 0.7392 (p0) REVERT: T 23 HIS cc_start: 0.6722 (OUTLIER) cc_final: 0.6442 (t-170) REVERT: T 320 LYS cc_start: 0.8826 (tppt) cc_final: 0.8552 (tppt) REVERT: T 395 MET cc_start: 0.8385 (ttm) cc_final: 0.7997 (ttm) REVERT: T 660 MET cc_start: 0.8311 (mmt) cc_final: 0.7890 (mmt) outliers start: 285 outliers final: 196 residues processed: 2062 average time/residue: 0.8869 time to fit residues: 3305.5556 Evaluate side-chains 1881 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 1679 time to evaluate : 8.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 180 ILE Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 323 ASP Chi-restraints excluded: chain A residue 365 THR Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 260 ILE Chi-restraints excluded: chain B residue 290 LYS Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 236 SER Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 342 ILE Chi-restraints excluded: chain C residue 470 ASP Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 633 GLU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 10 MET Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 323 ASP Chi-restraints excluded: chain D residue 325 LYS Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain D residue 706 VAL Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 260 ILE Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 325 LYS Chi-restraints excluded: chain E residue 470 ASP Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain F residue 38 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 294 ASN Chi-restraints excluded: chain F residue 296 THR Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 294 ASN Chi-restraints excluded: chain G residue 296 THR Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 294 ASN Chi-restraints excluded: chain H residue 296 THR Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 491 VAL Chi-restraints excluded: chain H residue 589 LEU Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain I residue 9 HIS Chi-restraints excluded: chain I residue 38 ASP Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 294 ASN Chi-restraints excluded: chain I residue 296 THR Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 38 ASP Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 180 ILE Chi-restraints excluded: chain L residue 192 ASP Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 534 LEU Chi-restraints excluded: chain L residue 632 THR Chi-restraints excluded: chain L residue 656 VAL Chi-restraints excluded: chain L residue 666 THR Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 127 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 632 THR Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 666 THR Chi-restraints excluded: chain N residue 23 HIS Chi-restraints excluded: chain N residue 38 ASP Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 183 SER Chi-restraints excluded: chain N residue 192 ASP Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 658 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 180 ILE Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 480 ASP Chi-restraints excluded: chain O residue 523 ILE Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 180 ILE Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 523 ILE Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain Q residue 38 ASP Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 323 ASP Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain R residue 47 GLU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 180 ILE Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 460 ASP Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 534 LEU Chi-restraints excluded: chain R residue 632 THR Chi-restraints excluded: chain R residue 656 VAL Chi-restraints excluded: chain R residue 666 THR Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 180 ILE Chi-restraints excluded: chain S residue 229 MET Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 460 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain T residue 23 HIS Chi-restraints excluded: chain T residue 38 ASP Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 458 HIS Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 632 THR Chi-restraints excluded: chain T residue 658 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 716 optimal weight: 7.9990 chunk 400 optimal weight: 6.9990 chunk 1073 optimal weight: 7.9990 chunk 878 optimal weight: 7.9990 chunk 355 optimal weight: 20.0000 chunk 1291 optimal weight: 5.9990 chunk 1395 optimal weight: 5.9990 chunk 1150 optimal weight: 0.9990 chunk 1281 optimal weight: 4.9990 chunk 440 optimal weight: 10.0000 chunk 1036 optimal weight: 2.9990 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 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 23 HIS B 305 ASN ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 277 GLN C 483 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 481 ASN F 126 ASN F 243 ASN F 366 HIS G 126 ASN G 300 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 76 ASN H 126 ASN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 126 ASN I 250 HIS I 366 HIS J 126 ASN J 366 HIS K 243 ASN K 305 ASN K 314 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 243 ASN L 305 ASN M 305 ASN N 243 ASN N 294 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 P 396 HIS ** Q 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 243 ASN Q 277 GLN Q 305 ASN R 243 ASN R 305 ASN S 23 HIS S 243 ASN S 305 ASN T 305 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7897 moved from start: 0.2452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 116600 Z= 0.306 Angle : 0.595 10.009 158140 Z= 0.302 Chirality : 0.043 0.245 17340 Planarity : 0.005 0.052 20300 Dihedral : 7.355 108.093 15673 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 12.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.36 % Favored : 95.64 % Rotamer: Outliers : 3.14 % Allowed : 13.18 % Favored : 83.67 % 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: -0.17 (0.07), residues: 14120 helix: 0.98 (0.07), residues: 6020 sheet: -1.71 (0.11), residues: 1980 loop : -0.54 (0.09), residues: 6120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B 454 HIS 0.013 0.001 HIS B 23 PHE 0.031 0.002 PHE L 389 TYR 0.021 0.002 TYR L 203 ARG 0.006 0.000 ARG A 263 *********************** 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 2187 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 1799 time to evaluate : 9.837 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 revert: symmetry clash REVERT: A 1 MET cc_start: 0.6433 (mmp) cc_final: 0.6199 (mmt) REVERT: A 23 HIS cc_start: 0.6540 (OUTLIER) cc_final: 0.6050 (t-170) REVERT: A 75 GLU cc_start: 0.7836 (tm-30) cc_final: 0.7263 (tm-30) REVERT: A 201 GLU cc_start: 0.7679 (OUTLIER) cc_final: 0.6806 (mp0) REVERT: A 336 TYR cc_start: 0.8738 (p90) cc_final: 0.7871 (p90) REVERT: B 1 MET cc_start: 0.6059 (mmp) cc_final: 0.5257 (mmp) REVERT: B 2 ASN cc_start: 0.7966 (p0) cc_final: 0.7760 (p0) REVERT: B 326 SER cc_start: 0.7657 (m) cc_final: 0.6777 (p) REVERT: B 336 TYR cc_start: 0.8853 (p90) cc_final: 0.7873 (p90) REVERT: B 343 TYR cc_start: 0.8345 (m-80) cc_final: 0.7172 (m-80) REVERT: C 23 HIS cc_start: 0.6757 (t-170) cc_final: 0.6522 (t70) REVERT: C 75 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7246 (tm-30) REVERT: C 201 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.6901 (mp0) REVERT: C 336 TYR cc_start: 0.8921 (p90) cc_final: 0.7923 (p90) REVERT: C 473 TRP cc_start: 0.8279 (p-90) cc_final: 0.7859 (p-90) REVERT: D 2 ASN cc_start: 0.7992 (p0) cc_final: 0.7758 (p0) REVERT: D 75 GLU cc_start: 0.7855 (tm-30) cc_final: 0.7327 (tm-30) REVERT: D 254 MET cc_start: 0.8552 (mtm) cc_final: 0.8224 (mtm) REVERT: D 336 TYR cc_start: 0.8978 (p90) cc_final: 0.8185 (p90) REVERT: D 366 HIS cc_start: 0.7306 (p90) cc_final: 0.6387 (p-80) REVERT: D 473 TRP cc_start: 0.8101 (p-90) cc_final: 0.7771 (p-90) REVERT: D 504 MET cc_start: 0.8490 (mmm) cc_final: 0.8111 (mmm) REVERT: D 526 GLU cc_start: 0.8246 (tp30) cc_final: 0.7916 (tp30) REVERT: D 565 ARG cc_start: 0.7671 (mtp85) cc_final: 0.7302 (mtp85) REVERT: D 631 MET cc_start: 0.8606 (mmt) cc_final: 0.8342 (mmm) REVERT: E 1 MET cc_start: 0.5955 (mmp) cc_final: 0.5610 (mmp) REVERT: E 138 LYS cc_start: 0.8627 (tttt) cc_final: 0.8411 (ttmm) REVERT: E 176 MET cc_start: 0.9389 (mmt) cc_final: 0.9018 (mmt) REVERT: E 201 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.6511 (mp0) REVERT: E 336 TYR cc_start: 0.8963 (p90) cc_final: 0.8263 (p90) REVERT: E 473 TRP cc_start: 0.8228 (p-90) cc_final: 0.7956 (p-90) REVERT: E 504 MET cc_start: 0.8357 (mmm) cc_final: 0.7968 (mmm) REVERT: E 551 ARG cc_start: 0.8206 (tpt90) cc_final: 0.7691 (tpt90) REVERT: F 63 ASN cc_start: 0.8320 (t0) cc_final: 0.7959 (p0) REVERT: F 308 TYR cc_start: 0.7572 (t80) cc_final: 0.7229 (t80) REVERT: F 376 SER cc_start: 0.8960 (p) cc_final: 0.8551 (p) REVERT: F 377 MET cc_start: 0.7961 (mtt) cc_final: 0.7647 (mtt) REVERT: F 504 MET cc_start: 0.7908 (mmm) cc_final: 0.7406 (mmm) REVERT: F 569 MET cc_start: 0.7492 (ttm) cc_final: 0.6818 (ttp) REVERT: F 660 MET cc_start: 0.8105 (mmt) cc_final: 0.7852 (mmt) REVERT: G 63 ASN cc_start: 0.8297 (t0) cc_final: 0.7929 (p0) REVERT: G 139 TYR cc_start: 0.8880 (t80) cc_final: 0.8676 (t80) REVERT: G 176 MET cc_start: 0.9058 (mmm) cc_final: 0.8850 (mmm) REVERT: G 201 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7336 (mp0) REVERT: G 395 MET cc_start: 0.8404 (ttm) cc_final: 0.8099 (ttp) REVERT: G 482 GLU cc_start: 0.8109 (mp0) cc_final: 0.7621 (tt0) REVERT: G 562 LEU cc_start: 0.8757 (tp) cc_final: 0.8312 (tp) REVERT: G 692 ASP cc_start: 0.7695 (OUTLIER) cc_final: 0.7359 (t0) REVERT: H 1 MET cc_start: 0.6368 (mmp) cc_final: 0.5952 (mmp) REVERT: H 201 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7389 (mm-30) REVERT: H 449 TRP cc_start: 0.8497 (p-90) cc_final: 0.8253 (p-90) REVERT: H 562 LEU cc_start: 0.8659 (tp) cc_final: 0.8216 (tp) REVERT: H 678 MET cc_start: 0.8416 (tmm) cc_final: 0.8198 (ppp) REVERT: I 63 ASN cc_start: 0.8271 (t0) cc_final: 0.7935 (p0) REVERT: I 176 MET cc_start: 0.9021 (mmm) cc_final: 0.8338 (mmm) REVERT: I 214 TYR cc_start: 0.7798 (m-80) cc_final: 0.7358 (m-80) REVERT: I 241 ASP cc_start: 0.7856 (t0) cc_final: 0.7655 (t0) REVERT: I 377 MET cc_start: 0.8297 (mtt) cc_final: 0.7908 (mtt) REVERT: I 395 MET cc_start: 0.8519 (ttm) cc_final: 0.8206 (ttp) REVERT: I 498 MET cc_start: 0.7906 (mmt) cc_final: 0.7645 (mmt) REVERT: I 562 LEU cc_start: 0.8676 (tp) cc_final: 0.8213 (tp) REVERT: I 593 ILE cc_start: 0.9126 (mm) cc_final: 0.8884 (mt) REVERT: J 53 CYS cc_start: 0.8144 (p) cc_final: 0.7910 (p) REVERT: J 330 ASP cc_start: 0.7223 (t0) cc_final: 0.6974 (t70) REVERT: J 376 SER cc_start: 0.8966 (OUTLIER) cc_final: 0.8573 (p) REVERT: J 498 MET cc_start: 0.7762 (mmt) cc_final: 0.7473 (mmt) REVERT: J 562 LEU cc_start: 0.8590 (tp) cc_final: 0.8222 (tp) REVERT: K 201 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7303 (mp0) REVERT: K 320 LYS cc_start: 0.8700 (tppt) cc_final: 0.8496 (tppt) REVERT: L 201 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.6710 (mp0) REVERT: L 208 PHE cc_start: 0.8018 (m-80) cc_final: 0.7768 (m-80) REVERT: L 678 MET cc_start: 0.8769 (tmm) cc_final: 0.8505 (tmm) REVERT: M 2 ASN cc_start: 0.7941 (p0) cc_final: 0.7614 (p0) REVERT: M 201 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.6975 (mt-10) REVERT: M 320 LYS cc_start: 0.8903 (tppt) cc_final: 0.8655 (tppt) REVERT: M 458 HIS cc_start: 0.8112 (OUTLIER) cc_final: 0.7753 (m170) REVERT: M 526 GLU cc_start: 0.8153 (tp30) cc_final: 0.7690 (tp30) REVERT: N 2 ASN cc_start: 0.7840 (p0) cc_final: 0.7590 (p0) REVERT: N 23 HIS cc_start: 0.6769 (OUTLIER) cc_final: 0.6426 (t-170) REVERT: N 320 LYS cc_start: 0.8806 (tppt) cc_final: 0.8592 (tppt) REVERT: Q 35 TYR cc_start: 0.8405 (m-80) cc_final: 0.7955 (m-80) REVERT: Q 201 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7318 (mp0) REVERT: Q 377 MET cc_start: 0.8176 (mtt) cc_final: 0.7928 (mtt) REVERT: R 201 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.6698 (mp0) REVERT: R 648 MET cc_start: 0.5850 (ttt) cc_final: 0.5619 (ttt) REVERT: R 678 MET cc_start: 0.8786 (tmm) cc_final: 0.8512 (tmm) REVERT: S 2 ASN cc_start: 0.7918 (p0) cc_final: 0.7616 (p0) REVERT: S 52 LEU cc_start: 0.8189 (OUTLIER) cc_final: 0.7824 (tt) REVERT: S 201 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.6971 (mp0) REVERT: S 320 LYS cc_start: 0.8901 (tppt) cc_final: 0.8653 (tppt) REVERT: S 458 HIS cc_start: 0.8066 (OUTLIER) cc_final: 0.7724 (m170) REVERT: S 526 GLU cc_start: 0.8130 (tp30) cc_final: 0.7670 (tp30) REVERT: T 2 ASN cc_start: 0.7816 (p0) cc_final: 0.7571 (p0) REVERT: T 23 HIS cc_start: 0.6769 (OUTLIER) cc_final: 0.5865 (t-170) REVERT: T 445 GLU cc_start: 0.8451 (tm-30) cc_final: 0.7985 (tt0) outliers start: 388 outliers final: 258 residues processed: 2029 average time/residue: 0.8921 time to fit residues: 3233.1949 Evaluate side-chains 1954 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1677 time to evaluate : 9.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 9 HIS Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain A residue 23 HIS Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 180 ILE Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 201 GLU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 447 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 260 ILE Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 525 VAL Chi-restraints excluded: chain B residue 595 LYS Chi-restraints excluded: chain B residue 658 LEU Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 201 GLU Chi-restraints excluded: chain C residue 236 SER Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 342 ILE Chi-restraints excluded: chain C residue 447 ASP Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 470 ASP Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 525 VAL Chi-restraints excluded: chain C residue 658 LEU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 10 MET Chi-restraints excluded: chain D residue 23 HIS Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 132 LEU Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 183 SER Chi-restraints excluded: chain D residue 201 GLU Chi-restraints excluded: chain D residue 229 MET Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 323 ASP Chi-restraints excluded: chain D residue 325 LYS Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 201 GLU Chi-restraints excluded: chain E residue 260 ILE Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 325 LYS Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 470 ASP Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain F residue 38 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 123 GLU Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 294 ASN Chi-restraints excluded: chain F residue 296 THR Chi-restraints excluded: chain F residue 447 ASP Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 491 VAL Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 4 ILE Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 201 GLU Chi-restraints excluded: chain G residue 294 ASN Chi-restraints excluded: chain G residue 296 THR Chi-restraints excluded: chain G residue 376 SER Chi-restraints excluded: chain G residue 439 ILE Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 294 ASN Chi-restraints excluded: chain H residue 296 THR Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 637 LEU Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 294 ASN Chi-restraints excluded: chain I residue 296 THR Chi-restraints excluded: chain I residue 416 MET Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 294 ASN Chi-restraints excluded: chain J residue 376 SER Chi-restraints excluded: chain J residue 447 ASP Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain K residue 38 ASP Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 183 SER Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 632 THR Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 180 ILE Chi-restraints excluded: chain L residue 192 ASP Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 294 ASN Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 656 VAL Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 229 MET Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 458 HIS Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain N residue 23 HIS Chi-restraints excluded: chain N residue 38 ASP Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 91 VAL Chi-restraints excluded: chain N residue 183 SER Chi-restraints excluded: chain N residue 192 ASP Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 632 THR Chi-restraints excluded: chain N residue 637 LEU Chi-restraints excluded: chain N residue 658 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 180 ILE Chi-restraints excluded: chain O residue 192 ASP Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 334 VAL Chi-restraints excluded: chain O residue 458 HIS Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 480 ASP Chi-restraints excluded: chain O residue 523 ILE Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 632 THR Chi-restraints excluded: chain O residue 637 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 180 ILE Chi-restraints excluded: chain P residue 192 ASP Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 334 VAL Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 523 ILE Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 632 THR Chi-restraints excluded: chain P residue 637 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain Q residue 38 ASP Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 183 SER Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 323 ASP Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 632 THR Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 666 THR Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 38 ASP Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 180 ILE Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 458 HIS Chi-restraints excluded: chain R residue 460 ASP Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 656 VAL Chi-restraints excluded: chain S residue 38 ASP Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 180 ILE Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 229 MET Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 458 HIS Chi-restraints excluded: chain S residue 460 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 534 LEU Chi-restraints excluded: chain S residue 637 LEU Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain T residue 23 HIS Chi-restraints excluded: chain T residue 38 ASP Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 91 VAL Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 458 HIS Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 632 THR Chi-restraints excluded: chain T residue 637 LEU Chi-restraints excluded: chain T residue 658 LEU Chi-restraints excluded: chain T residue 666 THR 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: 6.9990 chunk 670 optimal weight: 10.0000 chunk 142 optimal weight: 10.0000 chunk 616 optimal weight: 4.9990 chunk 867 optimal weight: 5.9990 chunk 1296 optimal weight: 7.9990 chunk 1372 optimal weight: 7.9990 chunk 677 optimal weight: 5.9990 chunk 1228 optimal weight: 9.9990 chunk 369 optimal weight: 2.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 HIS A 481 ASN A 483 HIS A 521 HIS B 23 HIS B 305 ASN B 419 ASN B 521 HIS ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 277 GLN C 481 ASN C 521 HIS ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 521 HIS F 366 HIS G 300 HIS G 338 ASN ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 366 HIS J 366 HIS K 294 ASN K 305 ASN N 305 ASN N 592 ASN O 305 ASN O 338 ASN P 305 ASN P 338 ASN Q 23 HIS Q 294 ASN Q 305 ASN S 23 HIS ** S 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 483 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 294 ASN T 305 ASN T 592 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7932 moved from start: 0.2801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.060 116600 Z= 0.370 Angle : 0.622 10.341 158140 Z= 0.315 Chirality : 0.044 0.212 17340 Planarity : 0.005 0.055 20300 Dihedral : 7.345 109.876 15671 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 13.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.06 % Favored : 94.94 % Rotamer: Outliers : 3.75 % Allowed : 14.95 % Favored : 81.30 % 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: -0.09 (0.07), residues: 14120 helix: 0.95 (0.07), residues: 6120 sheet: -1.63 (0.12), residues: 1760 loop : -0.49 (0.08), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP B 454 HIS 0.015 0.001 HIS T 23 PHE 0.027 0.002 PHE R 389 TYR 0.024 0.002 TYR P 203 ARG 0.005 0.000 ARG A 565 *********************** 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 2205 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 463 poor density : 1742 time to evaluate : 9.856 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: A 1 MET cc_start: 0.6467 (mmp) cc_final: 0.6250 (mmt) REVERT: A 75 GLU cc_start: 0.7828 (tm-30) cc_final: 0.7302 (tm-30) REVERT: A 201 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.6782 (mp0) REVERT: A 336 TYR cc_start: 0.8818 (p90) cc_final: 0.7965 (p90) REVERT: A 366 HIS cc_start: 0.7120 (p90) cc_final: 0.6635 (p90) REVERT: A 473 TRP cc_start: 0.8144 (p-90) cc_final: 0.7837 (p-90) REVERT: B 1 MET cc_start: 0.6250 (mmp) cc_final: 0.5983 (mmp) REVERT: B 2 ASN cc_start: 0.8149 (p0) cc_final: 0.7948 (p0) REVERT: B 336 TYR cc_start: 0.8924 (p90) cc_final: 0.7870 (p90) REVERT: B 343 TYR cc_start: 0.8312 (m-80) cc_final: 0.7069 (m-80) REVERT: B 473 TRP cc_start: 0.8238 (p-90) cc_final: 0.7773 (p-90) REVERT: B 526 GLU cc_start: 0.8084 (tp30) cc_final: 0.7815 (tp30) REVERT: C 1 MET cc_start: 0.6278 (mmp) cc_final: 0.5998 (mmt) REVERT: C 23 HIS cc_start: 0.6885 (t-170) cc_final: 0.6608 (t70) REVERT: C 75 GLU cc_start: 0.7899 (tm-30) cc_final: 0.7282 (tm-30) REVERT: C 201 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.6895 (mp0) REVERT: C 336 TYR cc_start: 0.8942 (p90) cc_final: 0.7924 (p90) REVERT: C 473 TRP cc_start: 0.8311 (p-90) cc_final: 0.7911 (p-90) REVERT: D 1 MET cc_start: 0.6168 (mmp) cc_final: 0.5935 (mmt) REVERT: D 2 ASN cc_start: 0.8260 (p0) cc_final: 0.8022 (p0) REVERT: D 75 GLU cc_start: 0.7913 (tm-30) cc_final: 0.7419 (tm-30) REVERT: D 138 LYS cc_start: 0.8721 (tttt) cc_final: 0.8487 (ttmm) REVERT: D 254 MET cc_start: 0.8455 (mtm) cc_final: 0.8168 (mtm) REVERT: D 336 TYR cc_start: 0.9021 (p90) cc_final: 0.8129 (p90) REVERT: D 366 HIS cc_start: 0.7334 (p90) cc_final: 0.6397 (p-80) REVERT: D 473 TRP cc_start: 0.8159 (p-90) cc_final: 0.7808 (p-90) REVERT: D 482 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7531 (mp0) REVERT: D 504 MET cc_start: 0.8489 (mmm) cc_final: 0.8206 (mmm) REVERT: D 526 GLU cc_start: 0.8050 (tp30) cc_final: 0.7836 (tp30) REVERT: D 565 ARG cc_start: 0.7665 (mtp85) cc_final: 0.7354 (mtp85) REVERT: D 631 MET cc_start: 0.8595 (mmt) cc_final: 0.8278 (mmm) REVERT: D 678 MET cc_start: 0.8853 (tmm) cc_final: 0.8486 (tmm) REVERT: E 138 LYS cc_start: 0.8647 (tttt) cc_final: 0.8408 (ttmm) REVERT: E 176 MET cc_start: 0.9399 (mmt) cc_final: 0.9056 (mmt) REVERT: E 201 GLU cc_start: 0.7446 (OUTLIER) cc_final: 0.6561 (mp0) REVERT: E 336 TYR cc_start: 0.9012 (p90) cc_final: 0.8223 (p90) REVERT: E 504 MET cc_start: 0.8417 (mmm) cc_final: 0.8031 (mmm) REVERT: E 678 MET cc_start: 0.8799 (tmm) cc_final: 0.8389 (tmm) REVERT: F 63 ASN cc_start: 0.8373 (t0) cc_final: 0.7996 (p0) REVERT: F 308 TYR cc_start: 0.7688 (t80) cc_final: 0.6819 (t80) REVERT: F 376 SER cc_start: 0.9015 (p) cc_final: 0.8588 (p) REVERT: F 377 MET cc_start: 0.7933 (mtt) cc_final: 0.7504 (mtt) REVERT: F 504 MET cc_start: 0.7957 (mmm) cc_final: 0.7456 (mmm) REVERT: F 569 MET cc_start: 0.7566 (ttm) cc_final: 0.6897 (ttp) REVERT: G 63 ASN cc_start: 0.8416 (t0) cc_final: 0.8010 (p0) REVERT: G 201 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7331 (mp0) REVERT: G 214 TYR cc_start: 0.8079 (m-80) cc_final: 0.7721 (m-80) REVERT: G 482 GLU cc_start: 0.8018 (mp0) cc_final: 0.7658 (tt0) REVERT: G 562 LEU cc_start: 0.8722 (tp) cc_final: 0.8261 (tp) REVERT: G 692 ASP cc_start: 0.7897 (OUTLIER) cc_final: 0.7473 (t0) REVERT: H 214 TYR cc_start: 0.7870 (m-80) cc_final: 0.7189 (m-80) REVERT: H 376 SER cc_start: 0.8887 (p) cc_final: 0.8425 (p) REVERT: H 678 MET cc_start: 0.8546 (tmm) cc_final: 0.8331 (ppp) REVERT: I 1 MET cc_start: 0.6183 (mmp) cc_final: 0.5969 (mmp) REVERT: I 63 ASN cc_start: 0.8434 (t0) cc_final: 0.7999 (p0) REVERT: I 176 MET cc_start: 0.9034 (mmm) cc_final: 0.8493 (mmm) REVERT: I 214 TYR cc_start: 0.8089 (m-80) cc_final: 0.7547 (m-80) REVERT: I 254 MET cc_start: 0.8609 (mtm) cc_final: 0.8044 (mtm) REVERT: I 389 PHE cc_start: 0.8186 (t80) cc_final: 0.7920 (t80) REVERT: I 395 MET cc_start: 0.8562 (ttm) cc_final: 0.8313 (ttp) REVERT: I 498 MET cc_start: 0.7982 (mmt) cc_final: 0.7673 (mmt) REVERT: J 204 ILE cc_start: 0.9252 (mm) cc_final: 0.9044 (mm) REVERT: J 330 ASP cc_start: 0.7200 (t0) cc_final: 0.6928 (t70) REVERT: J 498 MET cc_start: 0.7722 (mmt) cc_final: 0.7402 (mmt) REVERT: J 562 LEU cc_start: 0.8607 (tp) cc_final: 0.8216 (tp) REVERT: K 201 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7278 (mp0) REVERT: K 208 PHE cc_start: 0.8172 (m-80) cc_final: 0.7864 (m-80) REVERT: K 377 MET cc_start: 0.8066 (mtt) cc_final: 0.7754 (mtt) REVERT: K 526 GLU cc_start: 0.8276 (tp30) cc_final: 0.7966 (tp30) REVERT: K 664 MET cc_start: 0.7514 (ttp) cc_final: 0.7160 (ttp) REVERT: L 201 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.6829 (mp0) REVERT: L 320 LYS cc_start: 0.8903 (tppt) cc_final: 0.8586 (tppt) REVERT: L 526 GLU cc_start: 0.8229 (tp30) cc_final: 0.7844 (tp30) REVERT: M 201 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7091 (mt-10) REVERT: M 320 LYS cc_start: 0.8859 (tppt) cc_final: 0.8628 (tppt) REVERT: M 458 HIS cc_start: 0.8259 (OUTLIER) cc_final: 0.7832 (m170) REVERT: M 526 GLU cc_start: 0.8251 (tp30) cc_final: 0.7689 (tp30) REVERT: N 23 HIS cc_start: 0.6960 (OUTLIER) cc_final: 0.6104 (t-170) REVERT: N 201 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.6846 (mp0) REVERT: N 320 LYS cc_start: 0.8872 (tppt) cc_final: 0.8665 (tppt) REVERT: O 261 TYR cc_start: 0.8413 (m-80) cc_final: 0.8157 (m-80) REVERT: O 664 MET cc_start: 0.7330 (ttp) cc_final: 0.6973 (ttp) REVERT: O 678 MET cc_start: 0.8794 (tmm) cc_final: 0.8399 (tmm) REVERT: P 261 TYR cc_start: 0.8414 (m-80) cc_final: 0.8146 (m-80) REVERT: P 664 MET cc_start: 0.7322 (ttp) cc_final: 0.6968 (ttp) REVERT: P 678 MET cc_start: 0.8800 (tmm) cc_final: 0.8402 (tmm) REVERT: Q 201 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7279 (mp0) REVERT: Q 377 MET cc_start: 0.8245 (mtt) cc_final: 0.7995 (mtt) REVERT: Q 526 GLU cc_start: 0.8274 (tp30) cc_final: 0.7958 (tp30) REVERT: Q 664 MET cc_start: 0.7470 (ttp) cc_final: 0.7113 (ttp) REVERT: R 201 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.6814 (mp0) REVERT: R 320 LYS cc_start: 0.8888 (tppt) cc_final: 0.8588 (tppt) REVERT: R 484 MET cc_start: 0.8261 (mmt) cc_final: 0.8012 (mmt) REVERT: R 526 GLU cc_start: 0.8215 (tp30) cc_final: 0.7835 (tp30) REVERT: S 2 ASN cc_start: 0.8005 (p0) cc_final: 0.7720 (p0) REVERT: S 52 LEU cc_start: 0.8253 (OUTLIER) cc_final: 0.7921 (tt) REVERT: S 201 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7122 (mt-10) REVERT: S 320 LYS cc_start: 0.8842 (tppt) cc_final: 0.8570 (tppt) REVERT: S 458 HIS cc_start: 0.8145 (OUTLIER) cc_final: 0.7734 (m170) REVERT: S 526 GLU cc_start: 0.8242 (tp30) cc_final: 0.7670 (tp30) REVERT: T 2 ASN cc_start: 0.7819 (p0) cc_final: 0.7616 (p0) REVERT: T 23 HIS cc_start: 0.6716 (OUTLIER) cc_final: 0.6476 (t-170) REVERT: T 201 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.6828 (mp0) REVERT: T 445 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.7909 (tt0) outliers start: 463 outliers final: 318 residues processed: 2026 average time/residue: 0.9439 time to fit residues: 3491.7052 Evaluate side-chains 1957 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1619 time to evaluate : 9.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain A residue 132 LEU Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 201 GLU Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 447 ASP Chi-restraints excluded: chain A residue 460 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 525 VAL Chi-restraints excluded: chain A residue 526 GLU Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 260 ILE Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 525 VAL Chi-restraints excluded: chain B residue 595 LYS Chi-restraints excluded: chain B residue 637 LEU Chi-restraints excluded: chain B residue 658 LEU Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 146 THR Chi-restraints excluded: chain C residue 201 GLU Chi-restraints excluded: chain C residue 236 SER Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 338 ASN Chi-restraints excluded: chain C residue 342 ILE Chi-restraints excluded: chain C residue 447 ASP Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 470 ASP Chi-restraints excluded: chain C residue 525 VAL Chi-restraints excluded: chain C residue 658 LEU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 10 MET Chi-restraints excluded: chain D residue 23 HIS Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 132 LEU Chi-restraints excluded: chain D residue 183 SER Chi-restraints excluded: chain D residue 201 GLU Chi-restraints excluded: chain D residue 229 MET Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 323 ASP Chi-restraints excluded: chain D residue 325 LYS Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 180 ILE Chi-restraints excluded: chain E residue 201 GLU Chi-restraints excluded: chain E residue 236 SER Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 325 LYS Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 658 LEU Chi-restraints excluded: chain F residue 38 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 123 GLU Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain F residue 294 ASN Chi-restraints excluded: chain F residue 296 THR Chi-restraints excluded: chain F residue 439 ILE Chi-restraints excluded: chain F residue 447 ASP Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 658 LEU Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 201 GLU Chi-restraints excluded: chain G residue 294 ASN Chi-restraints excluded: chain G residue 296 THR Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 376 SER Chi-restraints excluded: chain G residue 439 ILE Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 215 MET Chi-restraints excluded: chain H residue 294 ASN Chi-restraints excluded: chain H residue 296 THR Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 439 ILE Chi-restraints excluded: chain H residue 589 LEU Chi-restraints excluded: chain H residue 637 LEU Chi-restraints excluded: chain H residue 641 VAL Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain I residue 38 ASP Chi-restraints excluded: chain I residue 132 LEU Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 294 ASN Chi-restraints excluded: chain I residue 296 THR Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 641 VAL Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 38 ASP Chi-restraints excluded: chain J residue 73 MET Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 294 ASN Chi-restraints excluded: chain J residue 296 THR Chi-restraints excluded: chain J residue 447 ASP Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain K residue 38 ASP Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 127 THR Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 183 SER Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 289 VAL Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 334 VAL Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 632 THR Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 638 ASP Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain K residue 658 LEU Chi-restraints excluded: chain K residue 666 THR Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 192 ASP Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 294 ASN Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 458 HIS Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 534 LEU Chi-restraints excluded: chain L residue 637 LEU Chi-restraints excluded: chain L residue 656 VAL Chi-restraints excluded: chain L residue 666 THR Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 183 SER Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 229 MET Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 458 HIS Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 666 THR Chi-restraints excluded: chain N residue 4 ILE Chi-restraints excluded: chain N residue 23 HIS Chi-restraints excluded: chain N residue 38 ASP Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 91 VAL Chi-restraints excluded: chain N residue 183 SER Chi-restraints excluded: chain N residue 192 ASP Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 255 SER Chi-restraints excluded: chain N residue 289 VAL Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 442 LEU Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 632 THR Chi-restraints excluded: chain N residue 637 LEU Chi-restraints excluded: chain N residue 658 LEU Chi-restraints excluded: chain N residue 666 THR Chi-restraints excluded: chain O residue 4 ILE Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 192 ASP Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 334 VAL Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 523 ILE Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 632 THR Chi-restraints excluded: chain O residue 637 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain O residue 666 THR Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 192 ASP Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 334 VAL Chi-restraints excluded: chain P residue 344 GLU Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 523 ILE Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 632 THR Chi-restraints excluded: chain P residue 637 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain P residue 666 THR Chi-restraints excluded: chain Q residue 4 ILE Chi-restraints excluded: chain Q residue 23 HIS Chi-restraints excluded: chain Q residue 38 ASP Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 127 THR Chi-restraints excluded: chain Q residue 149 THR Chi-restraints excluded: chain Q residue 183 SER Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 289 VAL Chi-restraints excluded: chain Q residue 323 ASP Chi-restraints excluded: chain Q residue 334 VAL Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 632 THR Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 658 LEU Chi-restraints excluded: chain Q residue 666 THR Chi-restraints excluded: chain R residue 4 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 458 HIS Chi-restraints excluded: chain R residue 460 ASP Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 534 LEU Chi-restraints excluded: chain R residue 637 LEU Chi-restraints excluded: chain R residue 656 VAL Chi-restraints excluded: chain R residue 666 THR Chi-restraints excluded: chain S residue 35 TYR Chi-restraints excluded: chain S residue 38 ASP Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 183 SER Chi-restraints excluded: chain S residue 192 ASP Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 229 MET Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 458 HIS Chi-restraints excluded: chain S residue 460 ASP Chi-restraints excluded: chain S residue 480 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 534 LEU Chi-restraints excluded: chain S residue 637 LEU Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain T residue 4 ILE Chi-restraints excluded: chain T residue 23 HIS Chi-restraints excluded: chain T residue 38 ASP Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 91 VAL Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 255 SER Chi-restraints excluded: chain T residue 289 VAL Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain T residue 442 LEU Chi-restraints excluded: chain T residue 445 GLU Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 632 THR Chi-restraints excluded: chain T residue 637 LEU Chi-restraints excluded: chain T residue 658 LEU Chi-restraints excluded: chain T residue 666 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1143 optimal weight: 0.0980 chunk 779 optimal weight: 9.9990 chunk 19 optimal weight: 9.9990 chunk 1021 optimal weight: 3.9990 chunk 566 optimal weight: 5.9990 chunk 1171 optimal weight: 9.9990 chunk 948 optimal weight: 6.9990 chunk 1 optimal weight: 8.9990 chunk 700 optimal weight: 0.0020 chunk 1231 optimal weight: 9.9990 chunk 346 optimal weight: 10.0000 overall best weight: 3.4194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 HIS B 23 HIS B 305 ASN ** C 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 243 ASN ** D 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 481 ASN F 366 HIS G 300 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 GLN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 481 ASN J 366 HIS K 305 ASN L 152 HIS L 305 ASN L 338 ASN M 305 ASN N 294 ASN N 305 ASN N 645 ASN O 305 ASN P 305 ASN P 338 ASN Q 277 GLN Q 305 ASN R 152 HIS R 305 ASN S 305 ASN ** S 483 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 294 ASN T 305 ASN T 645 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7900 moved from start: 0.2866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 116600 Z= 0.261 Angle : 0.568 11.828 158140 Z= 0.285 Chirality : 0.042 0.238 17340 Planarity : 0.004 0.056 20300 Dihedral : 7.159 110.594 15669 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 12.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 3.54 % Allowed : 16.14 % Favored : 80.32 % 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: 1.21 (0.07), residues: 6100 sheet: -1.61 (0.11), residues: 1980 loop : -0.34 (0.09), residues: 6040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 454 HIS 0.020 0.001 HIS Q 23 PHE 0.023 0.001 PHE R 389 TYR 0.024 0.002 TYR O 203 ARG 0.005 0.000 ARG C 551 *********************** 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 2227 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 437 poor density : 1790 time to evaluate : 8.962 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.6223 (mmp) cc_final: 0.6012 (mmt) REVERT: A 75 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7304 (tm-30) REVERT: A 201 GLU cc_start: 0.7571 (OUTLIER) cc_final: 0.6728 (mp0) REVERT: A 245 HIS cc_start: 0.7647 (t70) cc_final: 0.7168 (t70) REVERT: A 328 HIS cc_start: 0.8353 (OUTLIER) cc_final: 0.7646 (t-170) REVERT: A 336 TYR cc_start: 0.8761 (p90) cc_final: 0.7973 (p90) REVERT: A 366 HIS cc_start: 0.7079 (p90) cc_final: 0.6520 (p-80) REVERT: B 2 ASN cc_start: 0.8126 (p0) cc_final: 0.7794 (p0) REVERT: B 336 TYR cc_start: 0.8851 (p90) cc_final: 0.7778 (p90) REVERT: B 343 TYR cc_start: 0.8268 (m-80) cc_final: 0.6946 (m-80) REVERT: B 473 TRP cc_start: 0.8195 (p-90) cc_final: 0.7792 (p-90) REVERT: C 75 GLU cc_start: 0.7859 (tm-30) cc_final: 0.7249 (tm-30) REVERT: C 201 GLU cc_start: 0.7836 (mp0) cc_final: 0.7529 (pp20) REVERT: C 336 TYR cc_start: 0.8896 (p90) cc_final: 0.7839 (p90) REVERT: C 343 TYR cc_start: 0.8265 (m-80) cc_final: 0.6942 (m-80) REVERT: C 473 TRP cc_start: 0.8253 (p-90) cc_final: 0.7899 (p-90) REVERT: C 480 ASP cc_start: 0.7964 (OUTLIER) cc_final: 0.7711 (m-30) REVERT: D 2 ASN cc_start: 0.8236 (p0) cc_final: 0.8000 (p0) REVERT: D 75 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7412 (tm-30) REVERT: D 138 LYS cc_start: 0.8634 (tttt) cc_final: 0.8429 (ttmm) REVERT: D 254 MET cc_start: 0.8420 (mtm) cc_final: 0.8139 (mtm) REVERT: D 336 TYR cc_start: 0.8978 (p90) cc_final: 0.8117 (p90) REVERT: D 366 HIS cc_start: 0.7299 (p90) cc_final: 0.6374 (p-80) REVERT: D 452 ASP cc_start: 0.7512 (t0) cc_final: 0.7308 (t0) REVERT: D 482 GLU cc_start: 0.7833 (OUTLIER) cc_final: 0.7454 (mp0) REVERT: D 504 MET cc_start: 0.8494 (mmm) cc_final: 0.8237 (mmm) REVERT: D 565 ARG cc_start: 0.7689 (mtp85) cc_final: 0.7483 (mtp85) REVERT: D 631 MET cc_start: 0.8572 (mmt) cc_final: 0.8284 (mmm) REVERT: D 678 MET cc_start: 0.8816 (tmm) cc_final: 0.8399 (tmm) REVERT: E 1 MET cc_start: 0.5944 (mmp) cc_final: 0.5687 (mmp) REVERT: E 75 GLU cc_start: 0.7861 (pt0) cc_final: 0.7527 (pm20) REVERT: E 138 LYS cc_start: 0.8647 (tttt) cc_final: 0.8446 (ttmm) REVERT: E 176 MET cc_start: 0.9364 (mmt) cc_final: 0.9069 (mmt) REVERT: E 201 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.6583 (mp0) REVERT: E 336 TYR cc_start: 0.8947 (p90) cc_final: 0.8200 (p90) REVERT: E 473 TRP cc_start: 0.8226 (p-90) cc_final: 0.7991 (p-90) REVERT: E 504 MET cc_start: 0.8547 (mmm) cc_final: 0.8220 (mmm) REVERT: E 678 MET cc_start: 0.8734 (tmm) cc_final: 0.8379 (tmm) REVERT: E 692 ASP cc_start: 0.6160 (OUTLIER) cc_final: 0.5701 (m-30) REVERT: F 63 ASN cc_start: 0.8355 (t0) cc_final: 0.7988 (p0) REVERT: F 308 TYR cc_start: 0.7692 (t80) cc_final: 0.7482 (t80) REVERT: F 320 LYS cc_start: 0.8670 (mptt) cc_final: 0.8442 (mmtm) REVERT: F 376 SER cc_start: 0.8945 (p) cc_final: 0.8484 (p) REVERT: F 377 MET cc_start: 0.7917 (mtt) cc_final: 0.7557 (mtt) REVERT: F 504 MET cc_start: 0.7949 (mmm) cc_final: 0.7378 (mmm) REVERT: F 569 MET cc_start: 0.7703 (ttm) cc_final: 0.6923 (ttp) REVERT: F 612 VAL cc_start: 0.8169 (t) cc_final: 0.7924 (p) REVERT: F 618 MET cc_start: 0.8097 (OUTLIER) cc_final: 0.7718 (ptt) REVERT: G 63 ASN cc_start: 0.8386 (t0) cc_final: 0.8028 (p0) REVERT: G 201 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7278 (mp0) REVERT: G 214 TYR cc_start: 0.8069 (m-80) cc_final: 0.7762 (m-80) REVERT: G 482 GLU cc_start: 0.8023 (mp0) cc_final: 0.7581 (tt0) REVERT: G 562 LEU cc_start: 0.8704 (tp) cc_final: 0.8230 (tp) REVERT: G 692 ASP cc_start: 0.7721 (OUTLIER) cc_final: 0.7301 (t0) REVERT: H 1 MET cc_start: 0.6594 (mmp) cc_final: 0.6133 (mmp) REVERT: H 201 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7305 (mm-30) REVERT: H 214 TYR cc_start: 0.7544 (m-80) cc_final: 0.7122 (m-80) REVERT: H 376 SER cc_start: 0.8892 (p) cc_final: 0.8429 (p) REVERT: H 678 MET cc_start: 0.8543 (tmm) cc_final: 0.8316 (ppp) REVERT: I 63 ASN cc_start: 0.8418 (t0) cc_final: 0.7930 (p0) REVERT: I 176 MET cc_start: 0.8891 (mmm) cc_final: 0.8414 (mmm) REVERT: I 214 TYR cc_start: 0.8141 (m-80) cc_final: 0.7525 (m-80) REVERT: I 377 MET cc_start: 0.8174 (mtt) cc_final: 0.7929 (mtt) REVERT: I 389 PHE cc_start: 0.8142 (t80) cc_final: 0.7826 (t80) REVERT: I 395 MET cc_start: 0.8582 (ttm) cc_final: 0.8333 (ttp) REVERT: I 498 MET cc_start: 0.7976 (mmt) cc_final: 0.7614 (mmt) REVERT: J 308 TYR cc_start: 0.7923 (t80) cc_final: 0.7702 (t80) REVERT: J 330 ASP cc_start: 0.7095 (t0) cc_final: 0.6851 (t70) REVERT: J 376 SER cc_start: 0.8975 (OUTLIER) cc_final: 0.8548 (p) REVERT: J 454 TRP cc_start: 0.8593 (t60) cc_final: 0.8371 (t60) REVERT: J 498 MET cc_start: 0.7742 (mmt) cc_final: 0.7423 (mmt) REVERT: J 562 LEU cc_start: 0.8575 (tp) cc_final: 0.8192 (tp) REVERT: J 637 LEU cc_start: 0.8516 (pt) cc_final: 0.8137 (mm) REVERT: J 664 MET cc_start: 0.6921 (ttp) cc_final: 0.6685 (tmm) REVERT: K 201 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7206 (mp0) REVERT: K 526 GLU cc_start: 0.8221 (tp30) cc_final: 0.7902 (tp30) REVERT: K 664 MET cc_start: 0.7541 (ttp) cc_final: 0.7100 (ttp) REVERT: L 201 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.6656 (mp0) REVERT: L 320 LYS cc_start: 0.8893 (tppt) cc_final: 0.8573 (tppt) REVERT: L 526 GLU cc_start: 0.8226 (tp30) cc_final: 0.7812 (tp30) REVERT: M 201 GLU cc_start: 0.7796 (OUTLIER) cc_final: 0.7079 (mt-10) REVERT: M 253 MET cc_start: 0.8429 (mtp) cc_final: 0.8183 (mtp) REVERT: M 458 HIS cc_start: 0.8180 (OUTLIER) cc_final: 0.7785 (m170) REVERT: M 526 GLU cc_start: 0.8209 (tp30) cc_final: 0.7682 (tp30) REVERT: N 23 HIS cc_start: 0.6482 (OUTLIER) cc_final: 0.6280 (t-170) REVERT: N 201 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.6783 (mp0) REVERT: N 320 LYS cc_start: 0.8857 (tppt) cc_final: 0.8652 (tppt) REVERT: N 504 MET cc_start: 0.8461 (mmm) cc_final: 0.8254 (mmm) REVERT: O 261 TYR cc_start: 0.8429 (m-80) cc_final: 0.8115 (m-80) REVERT: O 664 MET cc_start: 0.7291 (ttp) cc_final: 0.6950 (ttp) REVERT: O 678 MET cc_start: 0.8826 (tmm) cc_final: 0.8388 (tmm) REVERT: P 65 GLU cc_start: 0.7832 (tt0) cc_final: 0.7572 (tm-30) REVERT: P 261 TYR cc_start: 0.8401 (m-80) cc_final: 0.8087 (m-80) REVERT: P 664 MET cc_start: 0.7292 (ttp) cc_final: 0.6952 (ttp) REVERT: P 678 MET cc_start: 0.8833 (tmm) cc_final: 0.8390 (tmm) REVERT: Q 23 HIS cc_start: 0.6902 (t-170) cc_final: 0.6677 (t-170) REVERT: Q 201 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7223 (mp0) REVERT: Q 208 PHE cc_start: 0.8069 (m-80) cc_final: 0.7842 (m-80) REVERT: Q 526 GLU cc_start: 0.8218 (tp30) cc_final: 0.7894 (tp30) REVERT: Q 664 MET cc_start: 0.7524 (ttp) cc_final: 0.7071 (ttp) REVERT: R 1 MET cc_start: 0.5655 (mmp) cc_final: 0.5173 (mmp) REVERT: R 201 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.6639 (mp0) REVERT: R 320 LYS cc_start: 0.8861 (tppt) cc_final: 0.8567 (tppt) REVERT: R 445 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7644 (tm-30) REVERT: R 484 MET cc_start: 0.8122 (mmt) cc_final: 0.7922 (mmt) REVERT: R 526 GLU cc_start: 0.8220 (tp30) cc_final: 0.7803 (tp30) REVERT: S 2 ASN cc_start: 0.7938 (p0) cc_final: 0.7711 (p0) REVERT: S 52 LEU cc_start: 0.8239 (OUTLIER) cc_final: 0.7902 (tt) REVERT: S 201 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7074 (mt-10) REVERT: S 253 MET cc_start: 0.8527 (mtp) cc_final: 0.8100 (mtp) REVERT: S 320 LYS cc_start: 0.8907 (tppt) cc_final: 0.8675 (tppt) REVERT: S 458 HIS cc_start: 0.8124 (OUTLIER) cc_final: 0.7771 (m170) REVERT: S 526 GLU cc_start: 0.8200 (tp30) cc_final: 0.7680 (tp30) REVERT: S 664 MET cc_start: 0.7204 (ttp) cc_final: 0.6875 (ttp) REVERT: T 23 HIS cc_start: 0.6652 (OUTLIER) cc_final: 0.6229 (t-170) REVERT: T 201 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.6788 (mp0) REVERT: T 320 LYS cc_start: 0.9010 (tppt) cc_final: 0.8471 (ttmt) REVERT: T 504 MET cc_start: 0.8456 (mmm) cc_final: 0.8246 (mmm) outliers start: 437 outliers final: 322 residues processed: 2042 average time/residue: 0.9260 time to fit residues: 3481.6844 Evaluate side-chains 2025 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1679 time to evaluate : 9.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 201 GLU Chi-restraints excluded: chain A residue 204 ILE Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 328 HIS Chi-restraints excluded: chain A residue 385 ASN Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 447 ASP Chi-restraints excluded: chain A residue 460 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 525 VAL Chi-restraints excluded: chain A residue 526 GLU Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 9 HIS Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain B residue 35 TYR Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 260 ILE Chi-restraints excluded: chain B residue 290 LYS Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 460 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 595 LYS Chi-restraints excluded: chain B residue 637 LEU Chi-restraints excluded: chain B residue 644 ILE Chi-restraints excluded: chain B residue 658 LEU Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 146 THR Chi-restraints excluded: chain C residue 236 SER Chi-restraints excluded: chain C residue 272 LEU Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 338 ASN Chi-restraints excluded: chain C residue 342 ILE Chi-restraints excluded: chain C residue 447 ASP Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 470 ASP Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 525 VAL Chi-restraints excluded: chain C residue 648 MET Chi-restraints excluded: chain C residue 658 LEU Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 10 MET Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 183 SER Chi-restraints excluded: chain D residue 201 GLU Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 323 ASP Chi-restraints excluded: chain D residue 325 LYS Chi-restraints excluded: chain D residue 328 HIS Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 201 GLU Chi-restraints excluded: chain E residue 236 SER Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 325 LYS Chi-restraints excluded: chain E residue 385 ASN Chi-restraints excluded: chain E residue 394 MET Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain E residue 525 VAL Chi-restraints excluded: chain E residue 658 LEU Chi-restraints excluded: chain E residue 673 LEU Chi-restraints excluded: chain E residue 692 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 132 LEU Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 294 ASN Chi-restraints excluded: chain F residue 296 THR Chi-restraints excluded: chain F residue 439 ILE Chi-restraints excluded: chain F residue 447 ASP Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 491 VAL Chi-restraints excluded: chain F residue 618 MET Chi-restraints excluded: chain F residue 637 LEU Chi-restraints excluded: chain F residue 641 VAL Chi-restraints excluded: chain F residue 658 LEU Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 201 GLU Chi-restraints excluded: chain G residue 294 ASN Chi-restraints excluded: chain G residue 296 THR Chi-restraints excluded: chain G residue 408 SER Chi-restraints excluded: chain G residue 439 ILE Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 638 ASP Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 215 MET Chi-restraints excluded: chain H residue 294 ASN Chi-restraints excluded: chain H residue 296 THR Chi-restraints excluded: chain H residue 349 MET Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 439 ILE Chi-restraints excluded: chain H residue 637 LEU Chi-restraints excluded: chain H residue 638 ASP Chi-restraints excluded: chain H residue 641 VAL Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain I residue 38 ASP Chi-restraints excluded: chain I residue 132 LEU Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 294 ASN Chi-restraints excluded: chain I residue 296 THR Chi-restraints excluded: chain I residue 439 ILE Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 641 VAL Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 294 ASN Chi-restraints excluded: chain J residue 296 THR Chi-restraints excluded: chain J residue 376 SER Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain J residue 439 ILE Chi-restraints excluded: chain J residue 447 ASP Chi-restraints excluded: chain J residue 641 VAL Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain J residue 658 LEU Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 60 ASP Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 183 SER Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 394 MET Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 632 THR Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain K residue 656 VAL Chi-restraints excluded: chain K residue 658 LEU Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 60 ASP Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 192 ASP Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 294 ASN Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 458 HIS Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 489 ILE Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 638 ASP Chi-restraints excluded: chain L residue 656 VAL Chi-restraints excluded: chain L residue 666 THR Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 458 HIS Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 658 LEU Chi-restraints excluded: chain M residue 666 THR Chi-restraints excluded: chain N residue 4 ILE Chi-restraints excluded: chain N residue 23 HIS Chi-restraints excluded: chain N residue 38 ASP Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 91 VAL Chi-restraints excluded: chain N residue 183 SER Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 255 SER Chi-restraints excluded: chain N residue 334 VAL Chi-restraints excluded: chain N residue 442 LEU Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 637 LEU Chi-restraints excluded: chain N residue 640 MET Chi-restraints excluded: chain N residue 658 LEU Chi-restraints excluded: chain N residue 666 THR Chi-restraints excluded: chain O residue 4 ILE Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 458 HIS Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 480 ASP Chi-restraints excluded: chain O residue 523 ILE Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 632 THR Chi-restraints excluded: chain O residue 637 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain O residue 666 THR Chi-restraints excluded: chain P residue 60 ASP Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 334 VAL Chi-restraints excluded: chain P residue 344 GLU Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 523 ILE Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 632 THR Chi-restraints excluded: chain P residue 637 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain P residue 666 THR Chi-restraints excluded: chain Q residue 4 ILE Chi-restraints excluded: chain Q residue 38 ASP Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 60 ASP Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 183 SER Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 323 ASP Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 632 THR Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 638 ASP Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 656 VAL Chi-restraints excluded: chain Q residue 658 LEU Chi-restraints excluded: chain Q residue 666 THR Chi-restraints excluded: chain R residue 4 ILE Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 52 LEU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 458 HIS Chi-restraints excluded: chain R residue 460 ASP Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 489 ILE Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 638 ASP Chi-restraints excluded: chain R residue 656 VAL Chi-restraints excluded: chain R residue 666 THR Chi-restraints excluded: chain S residue 35 TYR Chi-restraints excluded: chain S residue 38 ASP Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 248 LEU Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 458 HIS Chi-restraints excluded: chain S residue 460 ASP Chi-restraints excluded: chain S residue 480 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 637 LEU Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain S residue 658 LEU Chi-restraints excluded: chain T residue 4 ILE Chi-restraints excluded: chain T residue 23 HIS Chi-restraints excluded: chain T residue 38 ASP Chi-restraints excluded: chain T residue 60 ASP Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 91 VAL Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 248 LEU Chi-restraints excluded: chain T residue 255 SER Chi-restraints excluded: chain T residue 334 VAL Chi-restraints excluded: chain T residue 442 LEU Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 637 LEU Chi-restraints excluded: chain T residue 640 MET Chi-restraints excluded: chain T residue 658 LEU Chi-restraints excluded: chain T residue 666 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 461 optimal weight: 0.3980 chunk 1236 optimal weight: 7.9990 chunk 271 optimal weight: 4.9990 chunk 805 optimal weight: 10.0000 chunk 338 optimal weight: 4.9990 chunk 1373 optimal weight: 0.9980 chunk 1140 optimal weight: 2.9990 chunk 636 optimal weight: 0.8980 chunk 114 optimal weight: 4.9990 chunk 454 optimal weight: 30.0000 chunk 721 optimal weight: 2.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 HIS B 305 ASN B 481 ASN C 49 ASN ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN D 390 ASN E 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** J 84 ASN J 366 HIS K 218 ASN K 305 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 218 ASN L 305 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN N 294 ASN N 305 ASN ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 218 ASN O 305 ASN O 338 ASN O 396 HIS P 305 ASN P 338 ASN Q 218 ASN Q 305 ASN R 305 ASN S 305 ASN S 483 HIS T 294 ASN T 305 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7848 moved from start: 0.2931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 116600 Z= 0.176 Angle : 0.527 12.982 158140 Z= 0.262 Chirality : 0.041 0.227 17340 Planarity : 0.004 0.056 20300 Dihedral : 6.869 107.423 15669 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 11.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 2.85 % Allowed : 17.28 % Favored : 79.87 % 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: 0.43 (0.07), residues: 14120 helix: 1.54 (0.07), residues: 6080 sheet: -1.51 (0.11), residues: 2100 loop : -0.24 (0.09), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 454 HIS 0.014 0.001 HIS N 23 PHE 0.025 0.001 PHE L 389 TYR 0.022 0.001 TYR O 203 ARG 0.003 0.000 ARG C 468 *********************** 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 2254 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1902 time to evaluate : 9.782 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: A 1 MET cc_start: 0.6146 (mmp) cc_final: 0.5859 (mmp) REVERT: A 75 GLU cc_start: 0.7769 (tm-30) cc_final: 0.7221 (tm-30) REVERT: A 201 GLU cc_start: 0.7490 (mp0) cc_final: 0.6677 (mp0) REVERT: A 245 HIS cc_start: 0.7624 (t70) cc_final: 0.7165 (t70) REVERT: A 336 TYR cc_start: 0.8683 (p90) cc_final: 0.7950 (p90) REVERT: A 366 HIS cc_start: 0.7059 (p90) cc_final: 0.6453 (p-80) REVERT: A 395 MET cc_start: 0.7422 (mtp) cc_final: 0.6987 (mtm) REVERT: A 473 TRP cc_start: 0.8038 (p-90) cc_final: 0.7756 (p-90) REVERT: A 484 MET cc_start: 0.7540 (mmm) cc_final: 0.7238 (mmt) REVERT: B 336 TYR cc_start: 0.8748 (p90) cc_final: 0.7844 (p90) REVERT: B 343 TYR cc_start: 0.8162 (m-80) cc_final: 0.6988 (m-80) REVERT: C 1 MET cc_start: 0.6150 (mmp) cc_final: 0.5816 (mmp) REVERT: C 75 GLU cc_start: 0.7856 (tm-30) cc_final: 0.7228 (tm-30) REVERT: C 201 GLU cc_start: 0.7782 (mp0) cc_final: 0.6878 (mp0) REVERT: C 336 TYR cc_start: 0.8762 (p90) cc_final: 0.7915 (p90) REVERT: C 473 TRP cc_start: 0.8095 (p-90) cc_final: 0.7812 (p-90) REVERT: C 480 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.7714 (m-30) REVERT: D 75 GLU cc_start: 0.7887 (tm-30) cc_final: 0.7397 (tm-30) REVERT: D 326 SER cc_start: 0.7353 (m) cc_final: 0.6405 (p) REVERT: D 336 TYR cc_start: 0.8910 (p90) cc_final: 0.8189 (p90) REVERT: D 366 HIS cc_start: 0.7242 (p90) cc_final: 0.6343 (p-80) REVERT: D 482 GLU cc_start: 0.7796 (OUTLIER) cc_final: 0.7435 (mp0) REVERT: D 504 MET cc_start: 0.8490 (mmm) cc_final: 0.8275 (mmm) REVERT: D 526 GLU cc_start: 0.8146 (tp30) cc_final: 0.7904 (tp30) REVERT: D 631 MET cc_start: 0.8489 (mmt) cc_final: 0.8196 (mmm) REVERT: E 1 MET cc_start: 0.5830 (mmp) cc_final: 0.5593 (mmp) REVERT: E 75 GLU cc_start: 0.7882 (pt0) cc_final: 0.7562 (pm20) REVERT: E 176 MET cc_start: 0.9309 (mmt) cc_final: 0.9036 (mmt) REVERT: E 201 GLU cc_start: 0.7424 (OUTLIER) cc_final: 0.6564 (mp0) REVERT: E 336 TYR cc_start: 0.8824 (p90) cc_final: 0.8118 (p90) REVERT: E 452 ASP cc_start: 0.7393 (t0) cc_final: 0.7188 (t0) REVERT: F 1 MET cc_start: 0.6292 (mmp) cc_final: 0.6045 (mmp) REVERT: F 63 ASN cc_start: 0.8380 (t0) cc_final: 0.7968 (p0) REVERT: F 201 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7121 (mp0) REVERT: F 308 TYR cc_start: 0.7549 (t80) cc_final: 0.7287 (t80) REVERT: F 376 SER cc_start: 0.8914 (p) cc_final: 0.8493 (p) REVERT: F 504 MET cc_start: 0.7924 (mmm) cc_final: 0.7348 (mmm) REVERT: F 569 MET cc_start: 0.7692 (ttm) cc_final: 0.6911 (ttp) REVERT: F 618 MET cc_start: 0.7885 (OUTLIER) cc_final: 0.7236 (ptt) REVERT: G 63 ASN cc_start: 0.8421 (t0) cc_final: 0.8076 (p0) REVERT: G 201 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7282 (mp0) REVERT: G 214 TYR cc_start: 0.8077 (m-80) cc_final: 0.7864 (m-80) REVERT: G 363 GLN cc_start: 0.8556 (mt0) cc_final: 0.8331 (mt0) REVERT: G 482 GLU cc_start: 0.8064 (mp0) cc_final: 0.7537 (tt0) REVERT: G 485 TYR cc_start: 0.8648 (m-80) cc_final: 0.8328 (m-10) REVERT: G 562 LEU cc_start: 0.8649 (tp) cc_final: 0.8185 (tp) REVERT: G 692 ASP cc_start: 0.7643 (OUTLIER) cc_final: 0.7345 (t0) REVERT: H 1 MET cc_start: 0.6436 (mmp) cc_final: 0.6105 (mmp) REVERT: H 176 MET cc_start: 0.9070 (mmm) cc_final: 0.8719 (mmm) REVERT: H 201 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7137 (mm-30) REVERT: H 214 TYR cc_start: 0.7188 (m-80) cc_final: 0.6931 (m-80) REVERT: H 254 MET cc_start: 0.8349 (mtm) cc_final: 0.8071 (mtm) REVERT: H 266 ARG cc_start: 0.6494 (ptp90) cc_final: 0.5807 (ptp90) REVERT: H 376 SER cc_start: 0.8891 (p) cc_final: 0.8421 (p) REVERT: H 562 LEU cc_start: 0.8635 (tp) cc_final: 0.8197 (tp) REVERT: H 678 MET cc_start: 0.8518 (tmm) cc_final: 0.8302 (ppp) REVERT: I 63 ASN cc_start: 0.8436 (t0) cc_final: 0.7968 (p0) REVERT: I 214 TYR cc_start: 0.8098 (m-80) cc_final: 0.7446 (m-80) REVERT: I 389 PHE cc_start: 0.8124 (t80) cc_final: 0.7724 (t80) REVERT: I 498 MET cc_start: 0.7988 (mmt) cc_final: 0.7642 (mmt) REVERT: I 562 LEU cc_start: 0.8578 (tp) cc_final: 0.8354 (tp) REVERT: I 664 MET cc_start: 0.6810 (ttp) cc_final: 0.6588 (tmm) REVERT: J 1 MET cc_start: 0.5777 (mmp) cc_final: 0.5254 (mmp) REVERT: J 53 CYS cc_start: 0.7951 (p) cc_final: 0.7293 (p) REVERT: J 176 MET cc_start: 0.9121 (mmm) cc_final: 0.8847 (mmm) REVERT: J 330 ASP cc_start: 0.7091 (t0) cc_final: 0.6838 (t70) REVERT: J 376 SER cc_start: 0.8892 (p) cc_final: 0.8430 (p) REVERT: J 454 TRP cc_start: 0.8478 (t60) cc_final: 0.8219 (t60) REVERT: J 498 MET cc_start: 0.7689 (mmt) cc_final: 0.7438 (mmt) REVERT: J 562 LEU cc_start: 0.8498 (tp) cc_final: 0.8109 (tp) REVERT: J 637 LEU cc_start: 0.8413 (pt) cc_final: 0.8057 (mm) REVERT: K 201 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7349 (mp0) REVERT: K 362 THR cc_start: 0.8563 (OUTLIER) cc_final: 0.8321 (p) REVERT: L 201 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.6615 (mp0) REVERT: L 320 LYS cc_start: 0.8870 (tppt) cc_final: 0.8554 (tppt) REVERT: L 445 GLU cc_start: 0.8387 (tm-30) cc_final: 0.7689 (tm-30) REVERT: L 664 MET cc_start: 0.7238 (ttp) cc_final: 0.6976 (ttp) REVERT: M 201 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7063 (mt-10) REVERT: M 362 THR cc_start: 0.8507 (OUTLIER) cc_final: 0.8218 (p) REVERT: M 664 MET cc_start: 0.7191 (ttp) cc_final: 0.6919 (ttp) REVERT: N 201 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.6831 (mp0) REVERT: N 320 LYS cc_start: 0.8800 (tppt) cc_final: 0.8593 (tppt) REVERT: N 498 MET cc_start: 0.6920 (mmt) cc_final: 0.6387 (mmt) REVERT: N 504 MET cc_start: 0.8552 (mmm) cc_final: 0.8027 (mmm) REVERT: O 261 TYR cc_start: 0.8270 (m-80) cc_final: 0.7965 (m-80) REVERT: O 664 MET cc_start: 0.6999 (ttp) cc_final: 0.6700 (ttp) REVERT: O 678 MET cc_start: 0.8795 (tmm) cc_final: 0.8329 (tmm) REVERT: P 261 TYR cc_start: 0.8279 (m-80) cc_final: 0.7964 (m-80) REVERT: P 664 MET cc_start: 0.7049 (ttp) cc_final: 0.6749 (ttp) REVERT: P 678 MET cc_start: 0.8797 (tmm) cc_final: 0.8333 (tmm) REVERT: Q 201 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7363 (mp0) REVERT: Q 317 PHE cc_start: 0.7394 (t80) cc_final: 0.7191 (t80) REVERT: Q 362 THR cc_start: 0.8560 (OUTLIER) cc_final: 0.8311 (p) REVERT: Q 377 MET cc_start: 0.7827 (mtt) cc_final: 0.7577 (mtt) REVERT: Q 445 GLU cc_start: 0.7977 (tm-30) cc_final: 0.7763 (tm-30) REVERT: R 201 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.6586 (mp0) REVERT: R 320 LYS cc_start: 0.8849 (tppt) cc_final: 0.8543 (tppt) REVERT: R 445 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7746 (tm-30) REVERT: R 664 MET cc_start: 0.7270 (ttp) cc_final: 0.7003 (ttp) REVERT: S 52 LEU cc_start: 0.8123 (OUTLIER) cc_final: 0.7771 (tt) REVERT: S 201 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7059 (mt-10) REVERT: S 320 LYS cc_start: 0.8878 (tppt) cc_final: 0.8669 (tppt) REVERT: S 330 ASP cc_start: 0.7760 (t0) cc_final: 0.7546 (t70) REVERT: S 362 THR cc_start: 0.8496 (OUTLIER) cc_final: 0.8212 (p) REVERT: S 664 MET cc_start: 0.7109 (ttp) cc_final: 0.6835 (ttp) REVERT: T 201 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.6835 (mp0) REVERT: T 281 GLN cc_start: 0.7619 (mt0) cc_final: 0.7417 (mm-40) REVERT: T 320 LYS cc_start: 0.9074 (tppt) cc_final: 0.8547 (ttmt) REVERT: T 498 MET cc_start: 0.6947 (mmt) cc_final: 0.6415 (mmt) REVERT: T 504 MET cc_start: 0.8573 (mmm) cc_final: 0.8050 (mmm) outliers start: 352 outliers final: 237 residues processed: 2120 average time/residue: 0.8842 time to fit residues: 3363.5706 Evaluate side-chains 1988 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1730 time to evaluate : 9.742 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 323 ASP Chi-restraints excluded: chain A residue 385 ASN Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 447 ASP Chi-restraints excluded: chain A residue 460 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 60 ASP Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 204 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 290 LYS Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 460 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 595 LYS Chi-restraints excluded: chain B residue 637 LEU Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 132 LEU Chi-restraints excluded: chain C residue 146 THR Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain C residue 236 SER Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 272 LEU Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 338 ASN Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 648 MET Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 132 LEU Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 201 GLU Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 287 LYS Chi-restraints excluded: chain D residue 328 HIS Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 672 VAL Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 60 ASP Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 201 GLU Chi-restraints excluded: chain E residue 236 SER Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 385 ASN Chi-restraints excluded: chain E residue 394 MET Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 470 ASP Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain E residue 658 LEU Chi-restraints excluded: chain E residue 673 LEU Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 132 LEU Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 439 ILE Chi-restraints excluded: chain F residue 447 ASP Chi-restraints excluded: chain F residue 491 VAL Chi-restraints excluded: chain F residue 618 MET Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 201 GLU Chi-restraints excluded: chain G residue 408 SER Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 641 VAL Chi-restraints excluded: chain H residue 658 LEU Chi-restraints excluded: chain I residue 10 MET Chi-restraints excluded: chain I residue 132 LEU Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 366 HIS Chi-restraints excluded: chain I residue 491 VAL Chi-restraints excluded: chain I residue 641 VAL Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 439 ILE Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain J residue 641 VAL Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain J residue 658 LEU Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 362 THR Chi-restraints excluded: chain K residue 394 MET Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain K residue 658 LEU Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 192 ASP Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 458 HIS Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 589 LEU Chi-restraints excluded: chain L residue 638 ASP Chi-restraints excluded: chain L residue 658 LEU Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 362 THR Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 666 THR Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 240 ILE Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 442 LEU Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 637 LEU Chi-restraints excluded: chain N residue 658 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 458 HIS Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 480 ASP Chi-restraints excluded: chain O residue 523 ILE Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 523 ILE Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 149 THR Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 248 LEU Chi-restraints excluded: chain Q residue 323 ASP Chi-restraints excluded: chain Q residue 362 THR Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 638 ASP Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 656 VAL Chi-restraints excluded: chain Q residue 658 LEU Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 460 ASP Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 638 ASP Chi-restraints excluded: chain R residue 658 LEU Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 192 ASP Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 229 MET Chi-restraints excluded: chain S residue 248 LEU Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 362 THR Chi-restraints excluded: chain S residue 460 ASP Chi-restraints excluded: chain S residue 480 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 637 LEU Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 248 LEU Chi-restraints excluded: chain T residue 442 LEU Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 637 LEU Chi-restraints excluded: chain T residue 638 ASP Chi-restraints excluded: chain T residue 658 LEU Chi-restraints excluded: chain T residue 666 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1324 optimal weight: 0.0970 chunk 154 optimal weight: 8.9990 chunk 782 optimal weight: 5.9990 chunk 1003 optimal weight: 7.9990 chunk 777 optimal weight: 3.9990 chunk 1156 optimal weight: 6.9990 chunk 767 optimal weight: 5.9990 chunk 1368 optimal weight: 1.9990 chunk 856 optimal weight: 0.9990 chunk 834 optimal weight: 5.9990 chunk 631 optimal weight: 0.0010 overall best weight: 1.4190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 243 ASN B 305 ASN C 366 HIS ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 197 HIS D 305 ASN ** E 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 197 HIS F 366 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 243 ASN J 366 HIS K 197 HIS K 305 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 197 HIS L 245 HIS L 305 ASN ** M 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 481 ASN ** N 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN N 305 ASN N 338 ASN N 592 ASN ** O 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 243 ASN O 305 ASN O 338 ASN ** P 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 218 ASN P 243 ASN P 305 ASN Q 197 HIS Q 305 ASN Q 338 ASN R 197 HIS R 218 ASN ** R 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 305 ASN R 338 ASN R 396 HIS ** R 483 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 294 ASN T 305 ASN T 338 ASN T 592 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7829 moved from start: 0.3052 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 116600 Z= 0.166 Angle : 0.528 15.794 158140 Z= 0.261 Chirality : 0.041 0.217 17340 Planarity : 0.004 0.055 20300 Dihedral : 6.639 103.961 15658 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 11.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.28 % Favored : 96.72 % Rotamer: Outliers : 2.83 % Allowed : 17.93 % Favored : 79.25 % 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: 1.82 (0.07), residues: 5980 sheet: -1.52 (0.11), residues: 2220 loop : -0.17 (0.09), residues: 5920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP E 473 HIS 0.013 0.001 HIS T 23 PHE 0.022 0.001 PHE K 317 TYR 0.023 0.001 TYR N 203 ARG 0.003 0.000 ARG A 565 *********************** 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 2230 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1881 time to evaluate : 9.819 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: A 1 MET cc_start: 0.5982 (mmp) cc_final: 0.5713 (mmp) REVERT: A 75 GLU cc_start: 0.7770 (tm-30) cc_final: 0.7233 (tm-30) REVERT: A 201 GLU cc_start: 0.7513 (mp0) cc_final: 0.6655 (mp0) REVERT: A 245 HIS cc_start: 0.7605 (t70) cc_final: 0.7213 (t-170) REVERT: A 336 TYR cc_start: 0.8640 (p90) cc_final: 0.7879 (p90) REVERT: A 366 HIS cc_start: 0.7003 (p90) cc_final: 0.6410 (p-80) REVERT: A 395 MET cc_start: 0.7457 (mtp) cc_final: 0.7136 (mtm) REVERT: A 473 TRP cc_start: 0.7967 (p-90) cc_final: 0.7706 (p-90) REVERT: B 73 MET cc_start: 0.8416 (mtt) cc_final: 0.8120 (mtp) REVERT: B 245 HIS cc_start: 0.7483 (t70) cc_final: 0.7042 (t-170) REVERT: B 336 TYR cc_start: 0.8685 (p90) cc_final: 0.7779 (p90) REVERT: B 343 TYR cc_start: 0.8142 (m-80) cc_final: 0.7006 (m-80) REVERT: B 526 GLU cc_start: 0.8123 (tp30) cc_final: 0.7873 (tp30) REVERT: C 1 MET cc_start: 0.6083 (mmp) cc_final: 0.5830 (mmp) REVERT: C 75 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7224 (tm-30) REVERT: C 201 GLU cc_start: 0.7748 (mt-10) cc_final: 0.6840 (mp0) REVERT: C 336 TYR cc_start: 0.8734 (p90) cc_final: 0.7979 (p90) REVERT: C 473 TRP cc_start: 0.8037 (p-90) cc_final: 0.7832 (p-90) REVERT: C 480 ASP cc_start: 0.7888 (OUTLIER) cc_final: 0.7674 (m-30) REVERT: D 75 GLU cc_start: 0.7915 (tm-30) cc_final: 0.7387 (tm-30) REVERT: D 326 SER cc_start: 0.7329 (m) cc_final: 0.6358 (p) REVERT: D 336 TYR cc_start: 0.8882 (p90) cc_final: 0.8166 (p90) REVERT: D 366 HIS cc_start: 0.7208 (p90) cc_final: 0.6353 (p-80) REVERT: D 415 MET cc_start: 0.8643 (mtp) cc_final: 0.8313 (mtp) REVERT: D 458 HIS cc_start: 0.8389 (m-70) cc_final: 0.8130 (m-70) REVERT: D 504 MET cc_start: 0.8483 (mmm) cc_final: 0.8276 (mmm) REVERT: D 526 GLU cc_start: 0.8173 (tp30) cc_final: 0.7792 (tp30) REVERT: D 631 MET cc_start: 0.8478 (mmt) cc_final: 0.8207 (mmm) REVERT: E 75 GLU cc_start: 0.7875 (pt0) cc_final: 0.7563 (pm20) REVERT: E 176 MET cc_start: 0.9316 (mmt) cc_final: 0.9009 (mmt) REVERT: E 201 GLU cc_start: 0.7405 (OUTLIER) cc_final: 0.6571 (mp0) REVERT: E 336 TYR cc_start: 0.8771 (p90) cc_final: 0.8097 (p90) REVERT: E 377 MET cc_start: 0.7658 (mtt) cc_final: 0.7298 (mtt) REVERT: E 484 MET cc_start: 0.7476 (mmm) cc_final: 0.7264 (mmt) REVERT: E 692 ASP cc_start: 0.6001 (OUTLIER) cc_final: 0.5507 (m-30) REVERT: F 63 ASN cc_start: 0.8388 (t0) cc_final: 0.7949 (p0) REVERT: F 176 MET cc_start: 0.8825 (mmm) cc_final: 0.8445 (mmm) REVERT: F 201 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7182 (mp0) REVERT: F 308 TYR cc_start: 0.7480 (t80) cc_final: 0.7219 (t80) REVERT: F 376 SER cc_start: 0.8893 (p) cc_final: 0.8470 (p) REVERT: F 504 MET cc_start: 0.7924 (mmm) cc_final: 0.7346 (mmm) REVERT: F 569 MET cc_start: 0.7678 (ttm) cc_final: 0.6895 (ttp) REVERT: F 618 MET cc_start: 0.7787 (OUTLIER) cc_final: 0.7047 (ptt) REVERT: G 63 ASN cc_start: 0.8435 (t0) cc_final: 0.8072 (p0) REVERT: G 214 TYR cc_start: 0.8052 (m-80) cc_final: 0.7837 (m-80) REVERT: G 363 GLN cc_start: 0.8470 (mt0) cc_final: 0.8177 (mt0) REVERT: G 482 GLU cc_start: 0.7914 (mp0) cc_final: 0.7505 (tt0) REVERT: G 485 TYR cc_start: 0.8614 (m-80) cc_final: 0.8259 (m-10) REVERT: G 562 LEU cc_start: 0.8624 (tp) cc_final: 0.8169 (tp) REVERT: G 692 ASP cc_start: 0.7557 (OUTLIER) cc_final: 0.7285 (t0) REVERT: H 1 MET cc_start: 0.6379 (mmp) cc_final: 0.6026 (mmp) REVERT: H 201 GLU cc_start: 0.7754 (OUTLIER) cc_final: 0.7385 (mm-30) REVERT: H 376 SER cc_start: 0.8908 (p) cc_final: 0.8442 (p) REVERT: H 562 LEU cc_start: 0.8584 (tp) cc_final: 0.8155 (tp) REVERT: I 63 ASN cc_start: 0.8395 (t0) cc_final: 0.7920 (p0) REVERT: I 214 TYR cc_start: 0.8075 (m-80) cc_final: 0.7482 (m-80) REVERT: I 312 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8597 (mt) REVERT: I 389 PHE cc_start: 0.8172 (t80) cc_final: 0.7777 (t80) REVERT: I 498 MET cc_start: 0.7915 (mmt) cc_final: 0.7553 (mmt) REVERT: I 562 LEU cc_start: 0.8530 (tp) cc_final: 0.8327 (tp) REVERT: J 1 MET cc_start: 0.5749 (mmp) cc_final: 0.4378 (mmp) REVERT: J 53 CYS cc_start: 0.7907 (p) cc_final: 0.6584 (p) REVERT: J 308 TYR cc_start: 0.7611 (t80) cc_final: 0.7341 (t80) REVERT: J 330 ASP cc_start: 0.7011 (t0) cc_final: 0.6752 (t70) REVERT: J 376 SER cc_start: 0.8838 (p) cc_final: 0.8371 (p) REVERT: J 498 MET cc_start: 0.7680 (mmt) cc_final: 0.7438 (mmt) REVERT: J 562 LEU cc_start: 0.8489 (tp) cc_final: 0.8078 (tp) REVERT: J 637 LEU cc_start: 0.8364 (pt) cc_final: 0.7951 (mm) REVERT: K 201 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7191 (mp0) REVERT: K 362 THR cc_start: 0.8548 (OUTLIER) cc_final: 0.8287 (p) REVERT: L 201 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.6607 (mp0) REVERT: L 261 TYR cc_start: 0.8048 (m-80) cc_final: 0.7740 (m-80) REVERT: L 320 LYS cc_start: 0.8841 (tppt) cc_final: 0.8529 (tppt) REVERT: L 445 GLU cc_start: 0.8362 (tm-30) cc_final: 0.8098 (tt0) REVERT: M 201 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7022 (mt-10) REVERT: M 253 MET cc_start: 0.8225 (mtp) cc_final: 0.7902 (mtp) REVERT: M 458 HIS cc_start: 0.8013 (OUTLIER) cc_final: 0.7756 (m170) REVERT: M 664 MET cc_start: 0.7255 (ttp) cc_final: 0.7039 (ttp) REVERT: N 201 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.6839 (mp0) REVERT: N 252 MET cc_start: 0.7238 (OUTLIER) cc_final: 0.6907 (ttm) REVERT: N 320 LYS cc_start: 0.8818 (tppt) cc_final: 0.8610 (tppt) REVERT: N 498 MET cc_start: 0.6950 (mmt) cc_final: 0.6436 (mmt) REVERT: N 504 MET cc_start: 0.8492 (mmm) cc_final: 0.8095 (mmm) REVERT: O 35 TYR cc_start: 0.8013 (m-80) cc_final: 0.7747 (m-80) REVERT: O 261 TYR cc_start: 0.8203 (m-80) cc_final: 0.7844 (m-80) REVERT: O 485 TYR cc_start: 0.8908 (m-80) cc_final: 0.8595 (m-10) REVERT: O 678 MET cc_start: 0.8798 (tmm) cc_final: 0.8306 (tmm) REVERT: P 445 GLU cc_start: 0.8152 (tt0) cc_final: 0.7918 (tt0) REVERT: P 678 MET cc_start: 0.8800 (tmm) cc_final: 0.8306 (tmm) REVERT: Q 201 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7282 (mp0) REVERT: Q 208 PHE cc_start: 0.7823 (m-80) cc_final: 0.7531 (m-10) REVERT: Q 362 THR cc_start: 0.8535 (OUTLIER) cc_final: 0.8274 (p) REVERT: Q 377 MET cc_start: 0.7711 (mtt) cc_final: 0.7388 (mtt) REVERT: R 201 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.6580 (mp0) REVERT: R 320 LYS cc_start: 0.8856 (tppt) cc_final: 0.8495 (tppt) REVERT: R 445 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7581 (tm-30) REVERT: S 52 LEU cc_start: 0.8070 (OUTLIER) cc_final: 0.7818 (tt) REVERT: S 201 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.7061 (mt-10) REVERT: S 320 LYS cc_start: 0.8879 (tppt) cc_final: 0.8667 (tppt) REVERT: S 445 GLU cc_start: 0.8475 (tm-30) cc_final: 0.8141 (tt0) REVERT: S 664 MET cc_start: 0.7143 (ttp) cc_final: 0.6740 (ttp) REVERT: T 201 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.6837 (mp0) REVERT: T 498 MET cc_start: 0.6978 (mmt) cc_final: 0.6467 (mmt) REVERT: T 504 MET cc_start: 0.8512 (mmm) cc_final: 0.8109 (mmm) outliers start: 349 outliers final: 240 residues processed: 2087 average time/residue: 0.8593 time to fit residues: 3219.8842 Evaluate side-chains 2001 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1740 time to evaluate : 9.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 323 ASP Chi-restraints excluded: chain A residue 385 ASN Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 460 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 35 TYR Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 204 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 LYS Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 460 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 637 LEU Chi-restraints excluded: chain B residue 658 LEU Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 146 THR Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain C residue 236 SER Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 272 LEU Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 338 ASN Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 648 MET Chi-restraints excluded: chain C residue 658 LEU Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 287 LYS Chi-restraints excluded: chain D residue 328 HIS Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 637 LEU Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 180 ILE Chi-restraints excluded: chain E residue 201 GLU Chi-restraints excluded: chain E residue 236 SER Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 385 ASN Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 470 ASP Chi-restraints excluded: chain E residue 673 LEU Chi-restraints excluded: chain E residue 692 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 132 LEU Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 439 ILE Chi-restraints excluded: chain F residue 491 VAL Chi-restraints excluded: chain F residue 618 MET Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 408 SER Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 491 VAL Chi-restraints excluded: chain H residue 637 LEU Chi-restraints excluded: chain H residue 638 ASP Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain H residue 658 LEU Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 132 LEU Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 312 LEU Chi-restraints excluded: chain I residue 366 HIS Chi-restraints excluded: chain I residue 491 VAL Chi-restraints excluded: chain I residue 641 VAL Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain J residue 658 LEU Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 362 THR Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain K residue 658 LEU Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 192 ASP Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 458 HIS Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 589 LEU Chi-restraints excluded: chain L residue 638 ASP Chi-restraints excluded: chain L residue 658 LEU Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 254 MET Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 458 HIS Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 658 LEU Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 192 ASP Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 240 ILE Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 252 MET Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 638 ASP Chi-restraints excluded: chain N residue 640 MET Chi-restraints excluded: chain N residue 658 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 458 HIS Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 480 ASP Chi-restraints excluded: chain O residue 523 ILE Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain O residue 666 THR Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 523 ILE Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 248 LEU Chi-restraints excluded: chain Q residue 323 ASP Chi-restraints excluded: chain Q residue 362 THR Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 638 ASP Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 656 VAL Chi-restraints excluded: chain Q residue 658 LEU Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 180 ILE Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 458 HIS Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 638 ASP Chi-restraints excluded: chain R residue 658 LEU Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 69 GLU Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 192 ASP Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 229 MET Chi-restraints excluded: chain S residue 248 LEU Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 480 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 534 LEU Chi-restraints excluded: chain S residue 637 LEU Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 248 LEU Chi-restraints excluded: chain T residue 442 LEU Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 638 ASP Chi-restraints excluded: chain T residue 640 MET Chi-restraints excluded: chain T residue 658 LEU Chi-restraints excluded: chain T residue 666 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 846 optimal weight: 0.0870 chunk 546 optimal weight: 7.9990 chunk 817 optimal weight: 6.9990 chunk 412 optimal weight: 5.9990 chunk 268 optimal weight: 0.8980 chunk 265 optimal weight: 9.9990 chunk 870 optimal weight: 8.9990 chunk 932 optimal weight: 2.9990 chunk 676 optimal weight: 9.9990 chunk 127 optimal weight: 5.9990 chunk 1075 optimal weight: 5.9990 overall best weight: 3.1964 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 152 HIS B 305 ASN C 152 HIS ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN ** E 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 366 HIS F 366 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 338 ASN ** H 363 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 366 HIS K 23 HIS ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 197 HIS K 305 ASN ** K 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 23 HIS ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN N 305 ASN N 338 ASN N 592 ASN O 23 HIS ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 305 ASN P 305 ASN ** Q 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 277 GLN Q 305 ASN Q 338 ASN R 218 ASN T 294 ASN T 305 ASN T 338 ASN T 592 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7875 moved from start: 0.3122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 116600 Z= 0.252 Angle : 0.571 12.753 158140 Z= 0.284 Chirality : 0.043 0.266 17340 Planarity : 0.004 0.055 20300 Dihedral : 6.543 108.319 15649 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 12.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 3.01 % Allowed : 18.02 % Favored : 78.96 % 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: 0.58 (0.08), residues: 14120 helix: 1.75 (0.07), residues: 6000 sheet: -1.54 (0.11), residues: 2220 loop : -0.15 (0.09), residues: 5900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP I 449 HIS 0.013 0.001 HIS T 23 PHE 0.028 0.001 PHE Q 317 TYR 0.024 0.001 TYR N 203 ARG 0.004 0.000 ARG G 551 *********************** 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 2107 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1735 time to evaluate : 9.882 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: A 1 MET cc_start: 0.6025 (mmp) cc_final: 0.5819 (mmt) REVERT: A 75 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7232 (tm-30) REVERT: A 201 GLU cc_start: 0.7499 (mt-10) cc_final: 0.6689 (mp0) REVERT: A 245 HIS cc_start: 0.7723 (t70) cc_final: 0.7323 (t-170) REVERT: A 336 TYR cc_start: 0.8691 (p90) cc_final: 0.7907 (p90) REVERT: A 366 HIS cc_start: 0.6989 (p90) cc_final: 0.6385 (p-80) REVERT: A 473 TRP cc_start: 0.8089 (p-90) cc_final: 0.7828 (p-90) REVERT: A 632 THR cc_start: 0.9447 (t) cc_final: 0.9108 (p) REVERT: B 245 HIS cc_start: 0.7499 (t70) cc_final: 0.7115 (t-170) REVERT: B 336 TYR cc_start: 0.8770 (p90) cc_final: 0.7836 (p90) REVERT: B 343 TYR cc_start: 0.8173 (m-80) cc_final: 0.7006 (m-80) REVERT: B 632 THR cc_start: 0.9455 (OUTLIER) cc_final: 0.9228 (p) REVERT: C 75 GLU cc_start: 0.7858 (tm-30) cc_final: 0.7265 (tm-30) REVERT: C 336 TYR cc_start: 0.8827 (p90) cc_final: 0.8012 (p90) REVERT: C 473 TRP cc_start: 0.8122 (p-90) cc_final: 0.7817 (p-90) REVERT: C 480 ASP cc_start: 0.7892 (OUTLIER) cc_final: 0.7649 (m-30) REVERT: D 35 TYR cc_start: 0.7675 (m-80) cc_final: 0.7372 (m-80) REVERT: D 75 GLU cc_start: 0.7936 (tm-30) cc_final: 0.7409 (tm-30) REVERT: D 336 TYR cc_start: 0.8937 (p90) cc_final: 0.8114 (p90) REVERT: D 366 HIS cc_start: 0.7297 (p90) cc_final: 0.6387 (p-80) REVERT: D 415 MET cc_start: 0.8892 (mtp) cc_final: 0.8656 (mtp) REVERT: D 458 HIS cc_start: 0.8410 (m-70) cc_final: 0.8119 (m-70) REVERT: D 482 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7392 (mp0) REVERT: D 631 MET cc_start: 0.8488 (mmt) cc_final: 0.8189 (mmm) REVERT: D 678 MET cc_start: 0.8834 (tmm) cc_final: 0.8492 (tmm) REVERT: E 1 MET cc_start: 0.6009 (mmp) cc_final: 0.5276 (mmp) REVERT: E 75 GLU cc_start: 0.7879 (pt0) cc_final: 0.7567 (pm20) REVERT: E 176 MET cc_start: 0.9345 (mmt) cc_final: 0.9021 (mmt) REVERT: E 201 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.6607 (mp0) REVERT: E 336 TYR cc_start: 0.8889 (p90) cc_final: 0.8203 (p90) REVERT: E 484 MET cc_start: 0.7611 (mmm) cc_final: 0.7385 (mmt) REVERT: E 692 ASP cc_start: 0.6075 (OUTLIER) cc_final: 0.5601 (m-30) REVERT: F 63 ASN cc_start: 0.8409 (t0) cc_final: 0.7942 (p0) REVERT: F 176 MET cc_start: 0.8899 (mmm) cc_final: 0.8436 (mmm) REVERT: F 201 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: F 320 LYS cc_start: 0.8652 (mptt) cc_final: 0.8372 (mmtm) REVERT: F 376 SER cc_start: 0.8925 (p) cc_final: 0.8514 (p) REVERT: F 377 MET cc_start: 0.7828 (mtt) cc_final: 0.7623 (mtt) REVERT: F 504 MET cc_start: 0.7941 (mmm) cc_final: 0.7380 (mmm) REVERT: F 569 MET cc_start: 0.7714 (ttm) cc_final: 0.6928 (ttp) REVERT: F 618 MET cc_start: 0.7954 (OUTLIER) cc_final: 0.7281 (ptt) REVERT: G 63 ASN cc_start: 0.8459 (t0) cc_final: 0.8071 (p0) REVERT: G 139 TYR cc_start: 0.9064 (t80) cc_final: 0.8762 (t80) REVERT: G 482 GLU cc_start: 0.7913 (mp0) cc_final: 0.7530 (tt0) REVERT: G 485 TYR cc_start: 0.8631 (m-80) cc_final: 0.8255 (m-10) REVERT: G 562 LEU cc_start: 0.8648 (tp) cc_final: 0.8186 (tp) REVERT: G 692 ASP cc_start: 0.7597 (OUTLIER) cc_final: 0.7288 (t0) REVERT: H 1 MET cc_start: 0.6393 (mmp) cc_final: 0.6130 (mmp) REVERT: H 201 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7451 (mm-30) REVERT: H 376 SER cc_start: 0.8968 (p) cc_final: 0.8487 (p) REVERT: H 562 LEU cc_start: 0.8596 (tp) cc_final: 0.8177 (tp) REVERT: I 63 ASN cc_start: 0.8462 (t0) cc_final: 0.7954 (p0) REVERT: I 214 TYR cc_start: 0.8170 (m-80) cc_final: 0.7440 (m-80) REVERT: I 312 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8495 (mt) REVERT: I 389 PHE cc_start: 0.8188 (t80) cc_final: 0.7787 (t80) REVERT: I 390 ASN cc_start: 0.8564 (t0) cc_final: 0.8331 (t0) REVERT: I 442 LEU cc_start: 0.7867 (mm) cc_final: 0.7464 (mm) REVERT: I 498 MET cc_start: 0.7935 (mmt) cc_final: 0.7587 (mmt) REVERT: I 562 LEU cc_start: 0.8566 (tp) cc_final: 0.8346 (tp) REVERT: I 569 MET cc_start: 0.7708 (ttp) cc_final: 0.6844 (ttp) REVERT: J 1 MET cc_start: 0.5875 (mmp) cc_final: 0.5344 (mmp) REVERT: J 53 CYS cc_start: 0.7875 (p) cc_final: 0.7294 (p) REVERT: J 176 MET cc_start: 0.8998 (mmm) cc_final: 0.8425 (mmm) REVERT: J 308 TYR cc_start: 0.7753 (t80) cc_final: 0.7514 (t80) REVERT: J 330 ASP cc_start: 0.7024 (t0) cc_final: 0.6738 (t70) REVERT: J 376 SER cc_start: 0.8883 (p) cc_final: 0.8439 (p) REVERT: J 498 MET cc_start: 0.7700 (mmt) cc_final: 0.7401 (mmt) REVERT: J 562 LEU cc_start: 0.8532 (tp) cc_final: 0.8095 (tp) REVERT: J 637 LEU cc_start: 0.8246 (pt) cc_final: 0.7980 (mm) REVERT: K 176 MET cc_start: 0.9147 (mmm) cc_final: 0.8838 (mmm) REVERT: K 201 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7240 (mp0) REVERT: K 362 THR cc_start: 0.8644 (OUTLIER) cc_final: 0.8406 (p) REVERT: K 445 GLU cc_start: 0.8211 (tt0) cc_final: 0.7989 (tt0) REVERT: L 201 GLU cc_start: 0.7882 (OUTLIER) cc_final: 0.6744 (mp0) REVERT: L 320 LYS cc_start: 0.8835 (tppt) cc_final: 0.8527 (tppt) REVERT: L 445 GLU cc_start: 0.8428 (tm-30) cc_final: 0.8104 (tt0) REVERT: M 201 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7155 (mt-10) REVERT: M 458 HIS cc_start: 0.8132 (OUTLIER) cc_final: 0.7832 (m170) REVERT: M 526 GLU cc_start: 0.8231 (tp30) cc_final: 0.7703 (tp30) REVERT: M 664 MET cc_start: 0.7250 (ttp) cc_final: 0.6995 (ttp) REVERT: N 201 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.6933 (mp0) REVERT: N 203 TYR cc_start: 0.8124 (t80) cc_final: 0.7890 (t80) REVERT: N 252 MET cc_start: 0.7230 (OUTLIER) cc_final: 0.6675 (ttm) REVERT: N 320 LYS cc_start: 0.8828 (tppt) cc_final: 0.8597 (tppt) REVERT: N 504 MET cc_start: 0.8460 (mmm) cc_final: 0.8048 (mmm) REVERT: Q 23 HIS cc_start: 0.6970 (t-170) cc_final: 0.6622 (t-170) REVERT: Q 176 MET cc_start: 0.9124 (mmm) cc_final: 0.8813 (mmm) REVERT: Q 201 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7196 (mp0) REVERT: Q 362 THR cc_start: 0.8635 (OUTLIER) cc_final: 0.8397 (p) REVERT: Q 377 MET cc_start: 0.7802 (mtt) cc_final: 0.7584 (mtt) REVERT: Q 389 PHE cc_start: 0.7544 (t80) cc_final: 0.7272 (t80) REVERT: R 201 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.6712 (mp0) REVERT: R 320 LYS cc_start: 0.8844 (tppt) cc_final: 0.8550 (tppt) REVERT: R 445 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7822 (tm-30) REVERT: S 52 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7758 (tt) REVERT: S 201 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7187 (mt-10) REVERT: S 253 MET cc_start: 0.8097 (mtp) cc_final: 0.7646 (mtp) REVERT: S 320 LYS cc_start: 0.8911 (tppt) cc_final: 0.8689 (tppt) REVERT: S 445 GLU cc_start: 0.8580 (tm-30) cc_final: 0.8094 (tm-30) REVERT: S 526 GLU cc_start: 0.8171 (tp30) cc_final: 0.7701 (tp30) REVERT: T 23 HIS cc_start: 0.6450 (OUTLIER) cc_final: 0.6047 (t-170) REVERT: T 201 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.6931 (mp0) REVERT: T 203 TYR cc_start: 0.8104 (t80) cc_final: 0.7872 (t80) REVERT: T 252 MET cc_start: 0.7283 (OUTLIER) cc_final: 0.6919 (ttm) REVERT: T 320 LYS cc_start: 0.9019 (tppt) cc_final: 0.8553 (ttmt) REVERT: T 504 MET cc_start: 0.8462 (mmm) cc_final: 0.8041 (mmm) outliers start: 372 outliers final: 276 residues processed: 1956 average time/residue: 0.8869 time to fit residues: 3113.5534 Evaluate side-chains 1975 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1674 time to evaluate : 9.842 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 385 ASN Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 447 ASP Chi-restraints excluded: chain A residue 460 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain B residue 35 TYR Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 204 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 290 LYS Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 460 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 472 THR Chi-restraints excluded: chain B residue 595 LYS Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 637 LEU Chi-restraints excluded: chain B residue 644 ILE Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 23 HIS Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 132 LEU Chi-restraints excluded: chain C residue 146 THR Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain C residue 236 SER Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 272 LEU Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 338 ASN Chi-restraints excluded: chain C residue 385 ASN Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 648 MET Chi-restraints excluded: chain C residue 658 LEU Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 132 LEU Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 183 SER Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 287 LYS Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 637 LEU Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 180 ILE Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 201 GLU Chi-restraints excluded: chain E residue 236 SER Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 385 ASN Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 470 ASP Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain E residue 618 MET Chi-restraints excluded: chain E residue 658 LEU Chi-restraints excluded: chain E residue 673 LEU Chi-restraints excluded: chain E residue 692 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 132 LEU Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 294 ASN Chi-restraints excluded: chain F residue 296 THR Chi-restraints excluded: chain F residue 439 ILE Chi-restraints excluded: chain F residue 618 MET Chi-restraints excluded: chain F residue 638 ASP Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 296 THR Chi-restraints excluded: chain G residue 408 SER Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 294 ASN Chi-restraints excluded: chain H residue 296 THR Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 366 HIS Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 491 VAL Chi-restraints excluded: chain H residue 544 THR Chi-restraints excluded: chain H residue 637 LEU Chi-restraints excluded: chain H residue 638 ASP Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain H residue 658 LEU Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 38 ASP Chi-restraints excluded: chain I residue 132 LEU Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 294 ASN Chi-restraints excluded: chain I residue 296 THR Chi-restraints excluded: chain I residue 312 LEU Chi-restraints excluded: chain I residue 366 HIS Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 491 VAL Chi-restraints excluded: chain I residue 641 VAL Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 84 ASN Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 248 LEU Chi-restraints excluded: chain J residue 294 ASN Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain J residue 658 LEU Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 362 THR Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 489 ILE Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain K residue 658 LEU Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 180 ILE Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 458 HIS Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 589 LEU Chi-restraints excluded: chain L residue 638 ASP Chi-restraints excluded: chain L residue 656 VAL Chi-restraints excluded: chain L residue 658 LEU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 458 HIS Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 638 ASP Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 658 LEU Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 192 ASP Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 252 MET Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 637 LEU Chi-restraints excluded: chain N residue 638 ASP Chi-restraints excluded: chain N residue 640 MET Chi-restraints excluded: chain N residue 666 THR Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 458 HIS Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 523 ILE Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 632 THR Chi-restraints excluded: chain O residue 638 ASP Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 523 ILE Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 638 ASP Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 248 LEU Chi-restraints excluded: chain Q residue 323 ASP Chi-restraints excluded: chain Q residue 362 THR Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 489 ILE Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 638 ASP Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 656 VAL Chi-restraints excluded: chain Q residue 658 LEU Chi-restraints excluded: chain Q residue 666 THR Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 180 ILE Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 458 HIS Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 637 LEU Chi-restraints excluded: chain R residue 638 ASP Chi-restraints excluded: chain R residue 658 LEU Chi-restraints excluded: chain S residue 35 TYR Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 60 ASP Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 192 ASP Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 248 LEU Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 480 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 637 LEU Chi-restraints excluded: chain S residue 638 ASP Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain S residue 658 LEU Chi-restraints excluded: chain T residue 23 HIS Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 248 LEU Chi-restraints excluded: chain T residue 252 MET Chi-restraints excluded: chain T residue 442 LEU Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 637 LEU Chi-restraints excluded: chain T residue 638 ASP Chi-restraints excluded: chain T residue 640 MET Chi-restraints excluded: chain T residue 666 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1245 optimal weight: 6.9990 chunk 1311 optimal weight: 0.0980 chunk 1196 optimal weight: 2.9990 chunk 1275 optimal weight: 8.9990 chunk 1310 optimal weight: 9.9990 chunk 767 optimal weight: 1.9990 chunk 555 optimal weight: 0.7980 chunk 1001 optimal weight: 0.9980 chunk 391 optimal weight: 9.9990 chunk 1152 optimal weight: 7.9990 chunk 1206 optimal weight: 7.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN ** E 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 366 HIS G 338 ASN ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 478 ASN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS J 366 HIS ** K 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 197 HIS K 305 ASN K 314 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 305 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN M 379 HIS ** N 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN N 305 ASN N 592 ASN O 23 HIS ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 305 ASN P 305 ASN Q 305 ASN ** R 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 305 ASN S 277 GLN S 305 ASN T 294 ASN T 305 ASN T 338 ASN T 592 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7823 moved from start: 0.3197 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= 0.167 Angle : 0.546 16.875 158140 Z= 0.267 Chirality : 0.041 0.211 17340 Planarity : 0.004 0.054 20300 Dihedral : 6.333 105.040 15649 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 11.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 2.49 % Allowed : 18.74 % Favored : 78.77 % 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: 0.73 (0.08), residues: 14120 helix: 1.90 (0.07), residues: 5980 sheet: -1.54 (0.11), residues: 2240 loop : -0.04 (0.09), residues: 5900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP I 449 HIS 0.015 0.001 HIS T 23 PHE 0.025 0.001 PHE Q 317 TYR 0.023 0.001 TYR T 203 ARG 0.004 0.000 ARG G 551 *********************** 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 2150 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 1843 time to evaluate : 10.094 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: A 1 MET cc_start: 0.5797 (mmp) cc_final: 0.5473 (mmp) REVERT: A 75 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7192 (tm-30) REVERT: A 201 GLU cc_start: 0.7472 (mt-10) cc_final: 0.6643 (mp0) REVERT: A 336 TYR cc_start: 0.8580 (p90) cc_final: 0.7899 (p90) REVERT: A 366 HIS cc_start: 0.7067 (p90) cc_final: 0.6413 (p-80) REVERT: A 377 MET cc_start: 0.7829 (mtt) cc_final: 0.7563 (mtt) REVERT: A 473 TRP cc_start: 0.7969 (p-90) cc_final: 0.7751 (p-90) REVERT: A 632 THR cc_start: 0.9442 (t) cc_final: 0.9101 (p) REVERT: B 73 MET cc_start: 0.8543 (mtt) cc_final: 0.8309 (mtp) REVERT: B 245 HIS cc_start: 0.7488 (t70) cc_final: 0.7217 (t-170) REVERT: B 336 TYR cc_start: 0.8629 (p90) cc_final: 0.7725 (p90) REVERT: B 343 TYR cc_start: 0.8116 (m-80) cc_final: 0.6984 (m-80) REVERT: B 526 GLU cc_start: 0.8003 (tp30) cc_final: 0.7789 (tp30) REVERT: B 632 THR cc_start: 0.9442 (OUTLIER) cc_final: 0.9196 (p) REVERT: C 75 GLU cc_start: 0.7769 (tm-30) cc_final: 0.7153 (tm-30) REVERT: C 201 GLU cc_start: 0.7736 (mt-10) cc_final: 0.6822 (mp0) REVERT: C 245 HIS cc_start: 0.7740 (t70) cc_final: 0.7445 (t-170) REVERT: C 336 TYR cc_start: 0.8708 (p90) cc_final: 0.7969 (p90) REVERT: C 480 ASP cc_start: 0.7882 (OUTLIER) cc_final: 0.7671 (m-30) REVERT: C 692 ASP cc_start: 0.6226 (OUTLIER) cc_final: 0.6025 (m-30) REVERT: D 75 GLU cc_start: 0.7890 (tm-30) cc_final: 0.7374 (tm-30) REVERT: D 249 THR cc_start: 0.6940 (OUTLIER) cc_final: 0.6697 (p) REVERT: D 336 TYR cc_start: 0.8863 (p90) cc_final: 0.8084 (p90) REVERT: D 366 HIS cc_start: 0.7170 (p90) cc_final: 0.6278 (p-80) REVERT: D 415 MET cc_start: 0.8702 (mtp) cc_final: 0.8413 (mtp) REVERT: D 458 HIS cc_start: 0.8318 (m-70) cc_final: 0.8057 (m-70) REVERT: D 482 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7335 (mp0) REVERT: D 631 MET cc_start: 0.8481 (mmt) cc_final: 0.8211 (mmm) REVERT: D 664 MET cc_start: 0.7271 (ttp) cc_final: 0.6885 (ttp) REVERT: D 678 MET cc_start: 0.8824 (tmm) cc_final: 0.8465 (tmm) REVERT: E 1 MET cc_start: 0.5845 (mmp) cc_final: 0.5144 (mmp) REVERT: E 75 GLU cc_start: 0.7873 (pt0) cc_final: 0.7599 (pm20) REVERT: E 176 MET cc_start: 0.9305 (mmt) cc_final: 0.9000 (mmt) REVERT: E 201 GLU cc_start: 0.7405 (mp0) cc_final: 0.6547 (mp0) REVERT: E 336 TYR cc_start: 0.8760 (p90) cc_final: 0.8126 (p90) REVERT: E 484 MET cc_start: 0.7512 (mmm) cc_final: 0.7291 (mmt) REVERT: E 692 ASP cc_start: 0.6037 (OUTLIER) cc_final: 0.5551 (m-30) REVERT: F 63 ASN cc_start: 0.8401 (t0) cc_final: 0.7956 (p0) REVERT: F 176 MET cc_start: 0.8815 (mmm) cc_final: 0.8508 (mmm) REVERT: F 320 LYS cc_start: 0.8597 (mptt) cc_final: 0.8388 (mmtm) REVERT: F 376 SER cc_start: 0.8882 (p) cc_final: 0.8476 (p) REVERT: F 377 MET cc_start: 0.7798 (mtt) cc_final: 0.7594 (mtt) REVERT: F 485 TYR cc_start: 0.8672 (m-80) cc_final: 0.8366 (m-10) REVERT: F 569 MET cc_start: 0.7653 (ttm) cc_final: 0.6881 (ttp) REVERT: F 618 MET cc_start: 0.7774 (OUTLIER) cc_final: 0.7020 (ptt) REVERT: F 664 MET cc_start: 0.6785 (ttp) cc_final: 0.6451 (tmm) REVERT: G 63 ASN cc_start: 0.8444 (t0) cc_final: 0.8129 (p0) REVERT: G 139 TYR cc_start: 0.9034 (t80) cc_final: 0.8725 (t80) REVERT: G 363 GLN cc_start: 0.8352 (mt0) cc_final: 0.8107 (mt0) REVERT: G 482 GLU cc_start: 0.7883 (mp0) cc_final: 0.7350 (tt0) REVERT: G 485 TYR cc_start: 0.8589 (m-80) cc_final: 0.8310 (m-10) REVERT: G 562 LEU cc_start: 0.8707 (tp) cc_final: 0.8245 (tp) REVERT: G 692 ASP cc_start: 0.7515 (OUTLIER) cc_final: 0.7279 (t0) REVERT: H 176 MET cc_start: 0.8783 (mmm) cc_final: 0.8372 (mmm) REVERT: H 201 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.7364 (mm-30) REVERT: H 376 SER cc_start: 0.8907 (p) cc_final: 0.8393 (p) REVERT: H 442 LEU cc_start: 0.7633 (mm) cc_final: 0.7301 (mm) REVERT: H 562 LEU cc_start: 0.8560 (tp) cc_final: 0.8149 (tp) REVERT: H 664 MET cc_start: 0.7188 (tmm) cc_final: 0.6010 (tmm) REVERT: I 63 ASN cc_start: 0.8403 (t0) cc_final: 0.7912 (p0) REVERT: I 214 TYR cc_start: 0.8139 (m-80) cc_final: 0.7491 (m-80) REVERT: I 389 PHE cc_start: 0.8141 (t80) cc_final: 0.7740 (t80) REVERT: I 390 ASN cc_start: 0.8522 (t0) cc_final: 0.8304 (t0) REVERT: I 442 LEU cc_start: 0.7850 (mm) cc_final: 0.7423 (mm) REVERT: I 498 MET cc_start: 0.7908 (mmt) cc_final: 0.7550 (mmt) REVERT: I 562 LEU cc_start: 0.8519 (tp) cc_final: 0.8291 (tp) REVERT: J 1 MET cc_start: 0.5779 (mmp) cc_final: 0.4458 (mmp) REVERT: J 53 CYS cc_start: 0.7865 (p) cc_final: 0.6991 (p) REVERT: J 245 HIS cc_start: 0.7894 (t70) cc_final: 0.7515 (t-170) REVERT: J 330 ASP cc_start: 0.6873 (t0) cc_final: 0.6644 (t70) REVERT: J 376 SER cc_start: 0.8955 (p) cc_final: 0.8519 (p) REVERT: J 482 GLU cc_start: 0.7847 (mm-30) cc_final: 0.7556 (tt0) REVERT: J 498 MET cc_start: 0.7667 (mmt) cc_final: 0.7436 (mmt) REVERT: J 562 LEU cc_start: 0.8497 (tp) cc_final: 0.8043 (tp) REVERT: J 637 LEU cc_start: 0.8126 (pt) cc_final: 0.7876 (mm) REVERT: K 201 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7132 (mp0) REVERT: K 445 GLU cc_start: 0.8164 (tt0) cc_final: 0.7928 (tt0) REVERT: K 664 MET cc_start: 0.7509 (ttp) cc_final: 0.7073 (tpp) REVERT: L 201 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.6671 (mp0) REVERT: L 320 LYS cc_start: 0.8847 (tppt) cc_final: 0.8537 (tppt) REVERT: L 445 GLU cc_start: 0.8367 (tm-30) cc_final: 0.8054 (tt0) REVERT: M 201 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7108 (mt-10) REVERT: M 253 MET cc_start: 0.8195 (mtp) cc_final: 0.7897 (mtp) REVERT: M 458 HIS cc_start: 0.8024 (OUTLIER) cc_final: 0.7767 (m170) REVERT: M 484 MET cc_start: 0.8244 (mmt) cc_final: 0.7431 (mmt) REVERT: M 549 LEU cc_start: 0.8842 (tt) cc_final: 0.8538 (tp) REVERT: M 664 MET cc_start: 0.7157 (ttp) cc_final: 0.6925 (ttp) REVERT: N 201 GLU cc_start: 0.7975 (OUTLIER) cc_final: 0.6880 (mp0) REVERT: N 252 MET cc_start: 0.7153 (OUTLIER) cc_final: 0.6817 (ttm) REVERT: N 253 MET cc_start: 0.7969 (ptp) cc_final: 0.7682 (ptp) REVERT: N 320 LYS cc_start: 0.8828 (tppt) cc_final: 0.8599 (tppt) REVERT: O 377 MET cc_start: 0.8029 (mtt) cc_final: 0.7795 (mtt) REVERT: O 454 TRP cc_start: 0.8424 (t60) cc_final: 0.8091 (t60) REVERT: O 485 TYR cc_start: 0.8906 (m-80) cc_final: 0.8597 (m-10) REVERT: O 678 MET cc_start: 0.8743 (tmm) cc_final: 0.8427 (tmm) REVERT: P 678 MET cc_start: 0.8747 (tmm) cc_final: 0.8428 (tmm) REVERT: Q 201 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7228 (mp0) REVERT: Q 281 GLN cc_start: 0.7663 (mt0) cc_final: 0.7376 (mm-40) REVERT: Q 362 THR cc_start: 0.8498 (OUTLIER) cc_final: 0.8241 (p) REVERT: Q 664 MET cc_start: 0.7421 (ttp) cc_final: 0.7085 (ttp) REVERT: R 201 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.6662 (mp0) REVERT: R 320 LYS cc_start: 0.8841 (tppt) cc_final: 0.8542 (tppt) REVERT: S 52 LEU cc_start: 0.8087 (OUTLIER) cc_final: 0.7708 (tt) REVERT: S 201 GLU cc_start: 0.7801 (OUTLIER) cc_final: 0.7109 (mt-10) REVERT: S 320 LYS cc_start: 0.8882 (tppt) cc_final: 0.8659 (tppt) REVERT: S 445 GLU cc_start: 0.8607 (tm-30) cc_final: 0.8250 (tm-30) REVERT: S 549 LEU cc_start: 0.8868 (tt) cc_final: 0.8566 (tp) REVERT: S 664 MET cc_start: 0.7090 (ttp) cc_final: 0.6847 (ttp) REVERT: T 201 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.6934 (mp0) REVERT: T 252 MET cc_start: 0.7211 (mtp) cc_final: 0.6896 (ttm) REVERT: T 320 LYS cc_start: 0.9060 (tppt) cc_final: 0.8584 (ttmt) outliers start: 307 outliers final: 238 residues processed: 2025 average time/residue: 0.9209 time to fit residues: 3345.7455 Evaluate side-chains 2015 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1756 time to evaluate : 9.841 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 385 ASN Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 447 ASP Chi-restraints excluded: chain A residue 460 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 479 ILE Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 37 ASN Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 204 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 460 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 637 LEU Chi-restraints excluded: chain B residue 658 LEU Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 23 HIS Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 146 THR Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 272 LEU Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 338 ASN Chi-restraints excluded: chain C residue 385 ASN Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 470 ASP Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 637 LEU Chi-restraints excluded: chain C residue 648 MET Chi-restraints excluded: chain C residue 658 LEU Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 132 LEU Chi-restraints excluded: chain D residue 146 THR Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 323 ASP Chi-restraints excluded: chain D residue 325 LYS Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 569 MET Chi-restraints excluded: chain D residue 637 LEU Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 180 ILE Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 385 ASN Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 470 ASP Chi-restraints excluded: chain E residue 658 LEU Chi-restraints excluded: chain E residue 673 LEU Chi-restraints excluded: chain E residue 692 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 618 MET Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 338 ASN Chi-restraints excluded: chain G residue 408 SER Chi-restraints excluded: chain G residue 616 MET Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 491 VAL Chi-restraints excluded: chain H residue 544 THR Chi-restraints excluded: chain H residue 638 ASP Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain H residue 658 LEU Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 366 HIS Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 491 VAL Chi-restraints excluded: chain I residue 641 VAL Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 84 ASN Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain J residue 641 VAL Chi-restraints excluded: chain J residue 658 LEU Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 252 MET Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain K residue 658 LEU Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 458 HIS Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 589 LEU Chi-restraints excluded: chain L residue 658 LEU Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 458 HIS Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 480 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 658 LEU Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 192 ASP Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 252 MET Chi-restraints excluded: chain N residue 255 SER Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 638 ASP Chi-restraints excluded: chain N residue 640 MET Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 458 HIS Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 149 THR Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 248 LEU Chi-restraints excluded: chain Q residue 252 MET Chi-restraints excluded: chain Q residue 362 THR Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 489 ILE Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 638 ASP Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 658 LEU Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 52 LEU Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 458 HIS Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 638 ASP Chi-restraints excluded: chain R residue 658 LEU Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 69 GLU Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 192 ASP Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 248 LEU Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 480 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 638 ASP Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain S residue 658 LEU Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 248 LEU Chi-restraints excluded: chain T residue 255 SER Chi-restraints excluded: chain T residue 338 ASN Chi-restraints excluded: chain T residue 442 LEU Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 638 ASP Chi-restraints excluded: chain T residue 640 MET Chi-restraints excluded: chain T residue 666 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 1270 optimal weight: 2.9990 chunk 837 optimal weight: 5.9990 chunk 1348 optimal weight: 7.9990 chunk 823 optimal weight: 6.9990 chunk 639 optimal weight: 1.9990 chunk 937 optimal weight: 9.9990 chunk 1414 optimal weight: 0.8980 chunk 1302 optimal weight: 10.0000 chunk 1126 optimal weight: 9.9990 chunk 116 optimal weight: 6.9990 chunk 870 optimal weight: 6.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- 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 ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN ** E 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 366 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 366 HIS ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 197 HIS K 218 ASN K 305 ASN ** L 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 218 ASN L 305 ASN M 23 HIS ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 218 ASN ** M 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 305 ASN ** N 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN N 305 ASN N 592 ASN ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 294 ASN O 305 ASN O 385 ASN P 23 HIS P 294 ASN P 305 ASN P 385 ASN Q 218 ASN Q 305 ASN R 305 ASN ** S 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 305 ASN ** S 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 152 HIS T 294 ASN T 305 ASN T 338 ASN T 592 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7889 moved from start: 0.3236 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 116600 Z= 0.286 Angle : 0.602 15.557 158140 Z= 0.298 Chirality : 0.044 0.208 17340 Planarity : 0.004 0.055 20300 Dihedral : 6.459 109.321 15649 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 12.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 2.59 % Allowed : 18.92 % Favored : 78.49 % 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: 0.60 (0.08), residues: 14120 helix: 1.71 (0.07), residues: 6000 sheet: -1.61 (0.11), residues: 2240 loop : -0.02 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP C 473 HIS 0.012 0.001 HIS P 23 PHE 0.037 0.002 PHE B 339 TYR 0.029 0.002 TYR H 308 ARG 0.004 0.000 ARG G 551 ********************** 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 2036 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1717 time to evaluate : 8.975 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: A 1 MET cc_start: 0.5959 (mmp) cc_final: 0.5509 (mmp) REVERT: A 75 GLU cc_start: 0.7777 (tm-30) cc_final: 0.7216 (tm-30) REVERT: A 201 GLU cc_start: 0.7502 (mt-10) cc_final: 0.6665 (mp0) REVERT: A 245 HIS cc_start: 0.7855 (t70) cc_final: 0.7236 (t-90) REVERT: A 336 TYR cc_start: 0.8742 (p90) cc_final: 0.7951 (p90) REVERT: A 366 HIS cc_start: 0.7075 (p90) cc_final: 0.6430 (p-80) REVERT: A 377 MET cc_start: 0.7761 (mtt) cc_final: 0.7504 (mtt) REVERT: A 473 TRP cc_start: 0.8137 (p-90) cc_final: 0.7881 (p-90) REVERT: A 632 THR cc_start: 0.9406 (t) cc_final: 0.9080 (p) REVERT: B 245 HIS cc_start: 0.7466 (t70) cc_final: 0.7242 (t-170) REVERT: B 336 TYR cc_start: 0.8785 (p90) cc_final: 0.7757 (p90) REVERT: B 343 TYR cc_start: 0.8169 (m-80) cc_final: 0.6932 (m-80) REVERT: B 632 THR cc_start: 0.9453 (OUTLIER) cc_final: 0.9228 (p) REVERT: C 1 MET cc_start: 0.6522 (mmp) cc_final: 0.6174 (mmt) REVERT: C 75 GLU cc_start: 0.7773 (tm-30) cc_final: 0.7180 (tm-30) REVERT: C 336 TYR cc_start: 0.8817 (p90) cc_final: 0.7901 (p90) REVERT: C 343 TYR cc_start: 0.8179 (m-80) cc_final: 0.6772 (m-10) REVERT: C 480 ASP cc_start: 0.7972 (OUTLIER) cc_final: 0.7729 (m-30) REVERT: D 75 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7396 (tm-30) REVERT: D 245 HIS cc_start: 0.7856 (t70) cc_final: 0.7570 (t70) REVERT: D 249 THR cc_start: 0.7078 (OUTLIER) cc_final: 0.6840 (p) REVERT: D 336 TYR cc_start: 0.8941 (p90) cc_final: 0.8120 (p90) REVERT: D 366 HIS cc_start: 0.7215 (p90) cc_final: 0.6226 (p-80) REVERT: D 415 MET cc_start: 0.8931 (mtp) cc_final: 0.8702 (mtp) REVERT: D 452 ASP cc_start: 0.7416 (t0) cc_final: 0.7165 (t0) REVERT: D 458 HIS cc_start: 0.8423 (m-70) cc_final: 0.8132 (m-70) REVERT: D 482 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7371 (mp0) REVERT: D 504 MET cc_start: 0.8437 (mmm) cc_final: 0.8217 (mmm) REVERT: D 631 MET cc_start: 0.8506 (mmt) cc_final: 0.8224 (mmm) REVERT: D 678 MET cc_start: 0.8795 (tmm) cc_final: 0.8480 (tmm) REVERT: E 1 MET cc_start: 0.5929 (mmp) cc_final: 0.5222 (mmp) REVERT: E 75 GLU cc_start: 0.7872 (pt0) cc_final: 0.7574 (pm20) REVERT: E 176 MET cc_start: 0.9358 (mmt) cc_final: 0.9018 (mmt) REVERT: E 201 GLU cc_start: 0.7461 (mp0) cc_final: 0.6568 (mp0) REVERT: E 336 TYR cc_start: 0.8915 (p90) cc_final: 0.8184 (p90) REVERT: E 484 MET cc_start: 0.7617 (mmm) cc_final: 0.7394 (mmt) REVERT: E 692 ASP cc_start: 0.6195 (OUTLIER) cc_final: 0.5763 (m-30) REVERT: F 63 ASN cc_start: 0.8422 (t0) cc_final: 0.7950 (p0) REVERT: F 320 LYS cc_start: 0.8661 (mptt) cc_final: 0.8379 (mmtm) REVERT: F 376 SER cc_start: 0.8933 (p) cc_final: 0.8527 (p) REVERT: F 377 MET cc_start: 0.7869 (mtt) cc_final: 0.7630 (mtt) REVERT: F 485 TYR cc_start: 0.8703 (m-80) cc_final: 0.8418 (m-10) REVERT: F 504 MET cc_start: 0.8043 (mmm) cc_final: 0.7779 (mmm) REVERT: F 569 MET cc_start: 0.7761 (ttm) cc_final: 0.6970 (ttp) REVERT: F 618 MET cc_start: 0.7998 (OUTLIER) cc_final: 0.7448 (ptt) REVERT: G 63 ASN cc_start: 0.8469 (t0) cc_final: 0.8076 (p0) REVERT: G 139 TYR cc_start: 0.9077 (t80) cc_final: 0.8772 (t80) REVERT: G 482 GLU cc_start: 0.7824 (mp0) cc_final: 0.7422 (tt0) REVERT: G 485 TYR cc_start: 0.8659 (m-80) cc_final: 0.8300 (m-10) REVERT: G 562 LEU cc_start: 0.8670 (tp) cc_final: 0.8198 (tp) REVERT: G 692 ASP cc_start: 0.7576 (OUTLIER) cc_final: 0.7203 (t0) REVERT: H 1 MET cc_start: 0.6199 (mmp) cc_final: 0.5801 (mmp) REVERT: H 176 MET cc_start: 0.8871 (mmm) cc_final: 0.8652 (mmm) REVERT: H 201 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7446 (mm-30) REVERT: H 376 SER cc_start: 0.8994 (p) cc_final: 0.8509 (p) REVERT: H 442 LEU cc_start: 0.7746 (mm) cc_final: 0.7437 (mm) REVERT: H 562 LEU cc_start: 0.8595 (tp) cc_final: 0.8201 (tp) REVERT: H 664 MET cc_start: 0.7183 (tmm) cc_final: 0.5967 (tmm) REVERT: I 63 ASN cc_start: 0.8529 (t0) cc_final: 0.8001 (p0) REVERT: I 176 MET cc_start: 0.8882 (mtp) cc_final: 0.8385 (mtp) REVERT: I 214 TYR cc_start: 0.8229 (m-80) cc_final: 0.7423 (m-80) REVERT: I 389 PHE cc_start: 0.8210 (t80) cc_final: 0.7660 (t80) REVERT: I 390 ASN cc_start: 0.8572 (t0) cc_final: 0.8355 (t0) REVERT: I 442 LEU cc_start: 0.7933 (mm) cc_final: 0.7516 (mm) REVERT: I 498 MET cc_start: 0.7953 (mmt) cc_final: 0.7596 (mmt) REVERT: I 562 LEU cc_start: 0.8570 (tp) cc_final: 0.8341 (tp) REVERT: I 664 MET cc_start: 0.7200 (tmm) cc_final: 0.6030 (tmm) REVERT: J 1 MET cc_start: 0.5898 (mmp) cc_final: 0.5362 (mmp) REVERT: J 53 CYS cc_start: 0.7919 (p) cc_final: 0.7477 (p) REVERT: J 65 GLU cc_start: 0.7974 (tm-30) cc_final: 0.7706 (tm-30) REVERT: J 176 MET cc_start: 0.9055 (mmm) cc_final: 0.8571 (mmm) REVERT: J 254 MET cc_start: 0.8029 (mtt) cc_final: 0.7671 (mtm) REVERT: J 330 ASP cc_start: 0.7037 (t0) cc_final: 0.6766 (t70) REVERT: J 482 GLU cc_start: 0.7873 (mm-30) cc_final: 0.7669 (tt0) REVERT: J 498 MET cc_start: 0.7721 (mmt) cc_final: 0.7408 (mmt) REVERT: J 562 LEU cc_start: 0.8549 (tp) cc_final: 0.8090 (tp) REVERT: J 637 LEU cc_start: 0.8183 (pt) cc_final: 0.7879 (mm) REVERT: K 201 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7243 (mp0) REVERT: K 445 GLU cc_start: 0.8243 (tt0) cc_final: 0.7976 (tt0) REVERT: L 201 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.6795 (mp0) REVERT: L 320 LYS cc_start: 0.8848 (tppt) cc_final: 0.8558 (tppt) REVERT: M 201 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7232 (mt-10) REVERT: M 458 HIS cc_start: 0.8170 (OUTLIER) cc_final: 0.7831 (m170) REVERT: M 549 LEU cc_start: 0.8934 (tt) cc_final: 0.8638 (tp) REVERT: M 664 MET cc_start: 0.7307 (ttp) cc_final: 0.6998 (ttp) REVERT: N 201 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.6932 (mp0) REVERT: N 252 MET cc_start: 0.7112 (OUTLIER) cc_final: 0.6650 (ttm) REVERT: N 320 LYS cc_start: 0.8840 (tppt) cc_final: 0.8535 (tppt) REVERT: O 261 TYR cc_start: 0.8138 (m-80) cc_final: 0.7812 (m-80) REVERT: O 664 MET cc_start: 0.7149 (ttp) cc_final: 0.6859 (ttp) REVERT: O 678 MET cc_start: 0.8799 (tmm) cc_final: 0.8479 (tmm) REVERT: P 664 MET cc_start: 0.7148 (ttp) cc_final: 0.6858 (ttp) REVERT: Q 23 HIS cc_start: 0.6995 (t-170) cc_final: 0.6768 (t-170) REVERT: Q 201 GLU cc_start: 0.8018 (OUTLIER) cc_final: 0.7272 (mp0) REVERT: Q 320 LYS cc_start: 0.8856 (tppt) cc_final: 0.8360 (ttmt) REVERT: Q 362 THR cc_start: 0.8633 (OUTLIER) cc_final: 0.8381 (p) REVERT: Q 526 GLU cc_start: 0.8309 (tp30) cc_final: 0.7870 (tp30) REVERT: Q 664 MET cc_start: 0.7539 (ttp) cc_final: 0.7190 (ttp) REVERT: R 65 GLU cc_start: 0.7593 (tt0) cc_final: 0.7358 (tm-30) REVERT: R 201 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.6827 (mp0) REVERT: R 320 LYS cc_start: 0.8875 (tppt) cc_final: 0.8598 (tppt) REVERT: S 201 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7213 (mt-10) REVERT: S 320 LYS cc_start: 0.8913 (tppt) cc_final: 0.8681 (tppt) REVERT: S 445 GLU cc_start: 0.8636 (tm-30) cc_final: 0.8235 (tm-30) REVERT: S 526 GLU cc_start: 0.8201 (tp30) cc_final: 0.7692 (tp30) REVERT: S 549 LEU cc_start: 0.8956 (tt) cc_final: 0.8662 (tp) REVERT: S 664 MET cc_start: 0.7217 (ttp) cc_final: 0.6917 (ttp) REVERT: T 23 HIS cc_start: 0.6479 (t-170) cc_final: 0.6160 (t-170) REVERT: T 201 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.6935 (mp0) REVERT: T 252 MET cc_start: 0.7268 (OUTLIER) cc_final: 0.6815 (ttm) REVERT: T 253 MET cc_start: 0.8140 (ptp) cc_final: 0.7879 (ptp) REVERT: T 320 LYS cc_start: 0.9076 (tppt) cc_final: 0.8529 (ttmt) outliers start: 319 outliers final: 256 residues processed: 1911 average time/residue: 0.8815 time to fit residues: 3026.0474 Evaluate side-chains 1950 residues out of total 12400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1674 time to evaluate : 9.817 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 10 MET Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 248 LEU Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 385 ASN Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 447 ASP Chi-restraints excluded: chain A residue 460 ASP Chi-restraints excluded: chain A residue 470 ASP Chi-restraints excluded: chain A residue 648 MET Chi-restraints excluded: chain A residue 672 VAL Chi-restraints excluded: chain A residue 692 ASP Chi-restraints excluded: chain B residue 10 MET Chi-restraints excluded: chain B residue 180 ILE Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 204 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 447 ASP Chi-restraints excluded: chain B residue 460 ASP Chi-restraints excluded: chain B residue 470 ASP Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 637 LEU Chi-restraints excluded: chain B residue 644 ILE Chi-restraints excluded: chain B residue 658 LEU Chi-restraints excluded: chain B residue 672 VAL Chi-restraints excluded: chain B residue 692 ASP Chi-restraints excluded: chain C residue 9 HIS Chi-restraints excluded: chain C residue 10 MET Chi-restraints excluded: chain C residue 23 HIS Chi-restraints excluded: chain C residue 146 THR Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain C residue 338 ASN Chi-restraints excluded: chain C residue 385 ASN Chi-restraints excluded: chain C residue 438 GLU Chi-restraints excluded: chain C residue 458 HIS Chi-restraints excluded: chain C residue 470 ASP Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 637 LEU Chi-restraints excluded: chain C residue 648 MET Chi-restraints excluded: chain C residue 658 LEU Chi-restraints excluded: chain C residue 672 VAL Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain D residue 9 HIS Chi-restraints excluded: chain D residue 10 MET Chi-restraints excluded: chain D residue 60 ASP Chi-restraints excluded: chain D residue 132 LEU Chi-restraints excluded: chain D residue 180 ILE Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 325 LYS Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 569 MET Chi-restraints excluded: chain D residue 637 LEU Chi-restraints excluded: chain D residue 692 ASP Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 180 ILE Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 323 ASP Chi-restraints excluded: chain E residue 385 ASN Chi-restraints excluded: chain E residue 460 ASP Chi-restraints excluded: chain E residue 470 ASP Chi-restraints excluded: chain E residue 648 MET Chi-restraints excluded: chain E residue 658 LEU Chi-restraints excluded: chain E residue 692 ASP Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 201 GLU Chi-restraints excluded: chain F residue 618 MET Chi-restraints excluded: chain F residue 692 ASP Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 10 MET Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 60 ASP Chi-restraints excluded: chain G residue 84 ASN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 ILE Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 337 THR Chi-restraints excluded: chain G residue 637 LEU Chi-restraints excluded: chain G residue 692 ASP Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 180 ILE Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 201 GLU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 294 ASN Chi-restraints excluded: chain H residue 296 THR Chi-restraints excluded: chain H residue 337 THR Chi-restraints excluded: chain H residue 408 SER Chi-restraints excluded: chain H residue 491 VAL Chi-restraints excluded: chain H residue 544 THR Chi-restraints excluded: chain H residue 638 ASP Chi-restraints excluded: chain H residue 656 VAL Chi-restraints excluded: chain H residue 658 LEU Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 180 ILE Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain I residue 201 GLU Chi-restraints excluded: chain I residue 366 HIS Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 491 VAL Chi-restraints excluded: chain I residue 641 VAL Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 84 ASN Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 100 ILE Chi-restraints excluded: chain J residue 201 GLU Chi-restraints excluded: chain J residue 294 ASN Chi-restraints excluded: chain J residue 296 THR Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain J residue 641 VAL Chi-restraints excluded: chain J residue 656 VAL Chi-restraints excluded: chain J residue 658 LEU Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 69 GLU Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 192 ASP Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 323 ASP Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain K residue 458 HIS Chi-restraints excluded: chain K residue 460 ASP Chi-restraints excluded: chain K residue 470 ASP Chi-restraints excluded: chain K residue 489 ILE Chi-restraints excluded: chain K residue 523 ILE Chi-restraints excluded: chain K residue 637 LEU Chi-restraints excluded: chain K residue 648 MET Chi-restraints excluded: chain K residue 658 LEU Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain L residue 52 LEU Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 201 GLU Chi-restraints excluded: chain L residue 294 ASN Chi-restraints excluded: chain L residue 312 LEU Chi-restraints excluded: chain L residue 323 ASP Chi-restraints excluded: chain L residue 458 HIS Chi-restraints excluded: chain L residue 460 ASP Chi-restraints excluded: chain L residue 470 ASP Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 519 ASP Chi-restraints excluded: chain L residue 523 ILE Chi-restraints excluded: chain L residue 638 ASP Chi-restraints excluded: chain L residue 656 VAL Chi-restraints excluded: chain L residue 658 LEU Chi-restraints excluded: chain M residue 60 ASP Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 201 GLU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 323 ASP Chi-restraints excluded: chain M residue 458 HIS Chi-restraints excluded: chain M residue 460 ASP Chi-restraints excluded: chain M residue 523 ILE Chi-restraints excluded: chain M residue 637 LEU Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 658 LEU Chi-restraints excluded: chain N residue 60 ASP Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 192 ASP Chi-restraints excluded: chain N residue 201 GLU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 252 MET Chi-restraints excluded: chain N residue 255 SER Chi-restraints excluded: chain N residue 458 HIS Chi-restraints excluded: chain N residue 460 ASP Chi-restraints excluded: chain N residue 480 ASP Chi-restraints excluded: chain N residue 519 ASP Chi-restraints excluded: chain N residue 523 ILE Chi-restraints excluded: chain N residue 589 LEU Chi-restraints excluded: chain N residue 637 LEU Chi-restraints excluded: chain N residue 638 ASP Chi-restraints excluded: chain N residue 640 MET Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 201 GLU Chi-restraints excluded: chain O residue 323 ASP Chi-restraints excluded: chain O residue 385 ASN Chi-restraints excluded: chain O residue 458 HIS Chi-restraints excluded: chain O residue 470 ASP Chi-restraints excluded: chain O residue 589 LEU Chi-restraints excluded: chain O residue 656 VAL Chi-restraints excluded: chain O residue 658 LEU Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 201 GLU Chi-restraints excluded: chain P residue 323 ASP Chi-restraints excluded: chain P residue 334 VAL Chi-restraints excluded: chain P residue 385 ASN Chi-restraints excluded: chain P residue 458 HIS Chi-restraints excluded: chain P residue 470 ASP Chi-restraints excluded: chain P residue 480 ASP Chi-restraints excluded: chain P residue 589 LEU Chi-restraints excluded: chain P residue 656 VAL Chi-restraints excluded: chain P residue 658 LEU Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 69 GLU Chi-restraints excluded: chain Q residue 91 VAL Chi-restraints excluded: chain Q residue 149 THR Chi-restraints excluded: chain Q residue 192 ASP Chi-restraints excluded: chain Q residue 201 GLU Chi-restraints excluded: chain Q residue 248 LEU Chi-restraints excluded: chain Q residue 362 THR Chi-restraints excluded: chain Q residue 458 HIS Chi-restraints excluded: chain Q residue 460 ASP Chi-restraints excluded: chain Q residue 470 ASP Chi-restraints excluded: chain Q residue 489 ILE Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Q residue 637 LEU Chi-restraints excluded: chain Q residue 638 ASP Chi-restraints excluded: chain Q residue 648 MET Chi-restraints excluded: chain Q residue 656 VAL Chi-restraints excluded: chain Q residue 658 LEU Chi-restraints excluded: chain R residue 6 ILE Chi-restraints excluded: chain R residue 52 LEU Chi-restraints excluded: chain R residue 60 ASP Chi-restraints excluded: chain R residue 91 VAL Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 201 GLU Chi-restraints excluded: chain R residue 323 ASP Chi-restraints excluded: chain R residue 458 HIS Chi-restraints excluded: chain R residue 470 ASP Chi-restraints excluded: chain R residue 480 ASP Chi-restraints excluded: chain R residue 519 ASP Chi-restraints excluded: chain R residue 523 ILE Chi-restraints excluded: chain R residue 638 ASP Chi-restraints excluded: chain R residue 658 LEU Chi-restraints excluded: chain S residue 35 TYR Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 192 ASP Chi-restraints excluded: chain S residue 201 GLU Chi-restraints excluded: chain S residue 248 LEU Chi-restraints excluded: chain S residue 323 ASP Chi-restraints excluded: chain S residue 480 ASP Chi-restraints excluded: chain S residue 523 ILE Chi-restraints excluded: chain S residue 637 LEU Chi-restraints excluded: chain S residue 638 ASP Chi-restraints excluded: chain S residue 656 VAL Chi-restraints excluded: chain S residue 658 LEU Chi-restraints excluded: chain T residue 85 THR Chi-restraints excluded: chain T residue 201 GLU Chi-restraints excluded: chain T residue 248 LEU Chi-restraints excluded: chain T residue 252 MET Chi-restraints excluded: chain T residue 255 SER Chi-restraints excluded: chain T residue 442 LEU Chi-restraints excluded: chain T residue 460 ASP Chi-restraints excluded: chain T residue 480 ASP Chi-restraints excluded: chain T residue 519 ASP Chi-restraints excluded: chain T residue 523 ILE Chi-restraints excluded: chain T residue 589 LEU Chi-restraints excluded: chain T residue 637 LEU Chi-restraints excluded: chain T residue 638 ASP Chi-restraints excluded: chain T residue 640 MET Chi-restraints excluded: chain T residue 666 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1420 random chunks: chunk 690 optimal weight: 9.9990 chunk 894 optimal weight: 0.7980 chunk 1200 optimal weight: 0.9980 chunk 345 optimal weight: 0.9990 chunk 1038 optimal weight: 5.9990 chunk 166 optimal weight: 10.0000 chunk 313 optimal weight: 7.9990 chunk 1128 optimal weight: 6.9990 chunk 472 optimal weight: 0.0570 chunk 1158 optimal weight: 0.8980 chunk 142 optimal weight: 10.0000 overall best weight: 0.7500 ------------------------------------------------------------------------------- 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 ** D 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN E 152 HIS ** E 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 366 HIS G 379 HIS ** H 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 478 ASN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 366 HIS ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 126 ASN 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 126 ASN L 218 ASN ** M 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 197 HIS M 245 HIS ** N 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 126 ASN N 152 HIS N 294 ASN N 305 ASN ** N 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 592 ASN ** O 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 305 ASN O 385 ASN O 481 ASN P 305 ASN P 385 ASN Q 126 ASN Q 152 HIS ** Q 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 305 ASN R 126 ASN R 218 ASN S 197 HIS S 245 HIS ** S 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 396 HIS T 126 ASN T 294 ASN T 305 ASN T 592 ASN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.134060 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3575 r_free = 0.3575 target = 0.118380 restraints weight = 183994.904| |-----------------------------------------------------------------------------| r_work (start): 0.3555 rms_B_bonded: 2.51 r_work: 0.3444 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work (final): 0.3444 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.3356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 116600 Z= 0.149 Angle : 0.551 17.280 158140 Z= 0.269 Chirality : 0.042 0.213 17340 Planarity : 0.004 0.055 20300 Dihedral : 6.192 104.586 15649 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 1.94 % Allowed : 19.78 % Favored : 78.28 % 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: 0.80 (0.08), residues: 14120 helix: 1.95 (0.07), residues: 5980 sheet: -1.51 (0.11), residues: 2240 loop : 0.01 (0.09), residues: 5900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.001 TRP C 473 HIS 0.012 0.001 HIS L 23 PHE 0.021 0.001 PHE Q 317 TYR 0.022 0.001 TYR N 203 ARG 0.004 0.000 ARG G 551 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42355.39 seconds wall clock time: 734 minutes 14.80 seconds (44054.80 seconds total)