Starting phenix.real_space_refine on Wed Feb 21 14:56:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ogd_20053/02_2024/6ogd_20053.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ogd_20053/02_2024/6ogd_20053.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ogd_20053/02_2024/6ogd_20053.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ogd_20053/02_2024/6ogd_20053.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ogd_20053/02_2024/6ogd_20053.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ogd_20053/02_2024/6ogd_20053.pdb" } resolution = 4.4 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= 0.004 sd= 1.654 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 315 5.16 5 C 59710 2.51 5 N 15845 2.21 5 O 18255 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 78": "OE1" <-> "OE2" Residue "A PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 174": "OE1" <-> "OE2" Residue "A GLU 185": "OE1" <-> "OE2" Residue "A ASP 199": "OD1" <-> "OD2" Residue "A GLU 204": "OE1" <-> "OE2" Residue "A ASP 224": "OD1" <-> "OD2" Residue "A PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 773": "OE1" <-> "OE2" Residue "A GLU 862": "OE1" <-> "OE2" Residue "A GLU 899": "OE1" <-> "OE2" Residue "A TYR 984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2021": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2032": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 2052": "OD1" <-> "OD2" Residue "B PHE 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 2117": "OE1" <-> "OE2" Residue "B GLU 2167": "OE1" <-> "OE2" Residue "B TYR 2196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 2255": "OE1" <-> "OE2" Residue "B ASP 2261": "OD1" <-> "OD2" Residue "B GLU 2293": "OE1" <-> "OE2" Residue "B GLU 2294": "OE1" <-> "OE2" Residue "B GLU 2301": "OE1" <-> "OE2" Residue "B GLU 2302": "OE1" <-> "OE2" Residue "B GLU 2326": "OE1" <-> "OE2" Residue "B PHE 2539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 2541": "OE1" <-> "OE2" Residue "B ASP 2546": "OD1" <-> "OD2" Residue "B PHE 2612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2616": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 2666": "OE1" <-> "OE2" Residue "B PHE 2695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2809": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 2818": "OD1" <-> "OD2" Residue "B TYR 2827": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2841": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 2863": "OE1" <-> "OE2" Residue "B GLU 2926": "OE1" <-> "OE2" Residue "B PHE 2942": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2946": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 2948": "OE1" <-> "OE2" Residue "B ASP 2982": "OD1" <-> "OD2" Residue "B TYR 2988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 3039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 3094": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 3120": "OE1" <-> "OE2" Residue "B GLU 3131": "OE1" <-> "OE2" Residue "B PHE 3210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 3212": "OE1" <-> "OE2" Residue "B TYR 3236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 3301": "OD1" <-> "OD2" Residue "C TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 258": "OE1" <-> "OE2" Residue "C PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 323": "OE1" <-> "OE2" Residue "C TYR 424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 451": "OE1" <-> "OE2" Residue "C PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 562": "NH1" <-> "NH2" Residue "C PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 78": "OE1" <-> "OE2" Residue "D PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 174": "OE1" <-> "OE2" Residue "D GLU 185": "OE1" <-> "OE2" Residue "D ASP 199": "OD1" <-> "OD2" Residue "D GLU 204": "OE1" <-> "OE2" Residue "D ASP 224": "OD1" <-> "OD2" Residue "D PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 773": "OE1" <-> "OE2" Residue "D GLU 862": "OE1" <-> "OE2" Residue "D GLU 899": "OE1" <-> "OE2" Residue "D TYR 984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2021": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2032": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 2052": "OD1" <-> "OD2" Residue "E PHE 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 2117": "OE1" <-> "OE2" Residue "E GLU 2167": "OE1" <-> "OE2" Residue "E TYR 2196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 2255": "OE1" <-> "OE2" Residue "E ASP 2261": "OD1" <-> "OD2" Residue "E GLU 2293": "OE1" <-> "OE2" Residue "E GLU 2294": "OE1" <-> "OE2" Residue "E GLU 2301": "OE1" <-> "OE2" Residue "E GLU 2302": "OE1" <-> "OE2" Residue "E GLU 2326": "OE1" <-> "OE2" Residue "E PHE 2539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 2541": "OE1" <-> "OE2" Residue "E ASP 2546": "OD1" <-> "OD2" Residue "E PHE 2612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2616": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 2666": "OE1" <-> "OE2" Residue "E PHE 2695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2809": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 2818": "OD1" <-> "OD2" Residue "E TYR 2827": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2841": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 2863": "OE1" <-> "OE2" Residue "E GLU 2926": "OE1" <-> "OE2" Residue "E PHE 2942": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2946": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 2948": "OE1" <-> "OE2" Residue "E ASP 2982": "OD1" <-> "OD2" Residue "E TYR 2988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 3039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 3094": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 3120": "OE1" <-> "OE2" Residue "E GLU 3131": "OE1" <-> "OE2" Residue "E PHE 3210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 3212": "OE1" <-> "OE2" Residue "E TYR 3236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 3301": "OD1" <-> "OD2" Residue "F TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 258": "OE1" <-> "OE2" Residue "F PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 323": "OE1" <-> "OE2" Residue "F TYR 424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 451": "OE1" <-> "OE2" Residue "F PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 562": "NH1" <-> "NH2" Residue "F PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 78": "OE1" <-> "OE2" Residue "G PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 174": "OE1" <-> "OE2" Residue "G GLU 185": "OE1" <-> "OE2" Residue "G ASP 199": "OD1" <-> "OD2" Residue "G GLU 204": "OE1" <-> "OE2" Residue "G ASP 224": "OD1" <-> "OD2" Residue "G PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 773": "OE1" <-> "OE2" Residue "G GLU 862": "OE1" <-> "OE2" Residue "G GLU 899": "OE1" <-> "OE2" Residue "G TYR 984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 1141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 2021": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 2032": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 2052": "OD1" <-> "OD2" Residue "H PHE 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 2115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 2117": "OE1" <-> "OE2" Residue "H GLU 2167": "OE1" <-> "OE2" Residue "H TYR 2196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 2197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 2255": "OE1" <-> "OE2" Residue "H ASP 2261": "OD1" <-> "OD2" Residue "H GLU 2293": "OE1" <-> "OE2" Residue "H GLU 2294": "OE1" <-> "OE2" Residue "H GLU 2301": "OE1" <-> "OE2" Residue "H GLU 2302": "OE1" <-> "OE2" Residue "H GLU 2326": "OE1" <-> "OE2" Residue "H PHE 2539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 2541": "OE1" <-> "OE2" Residue "H ASP 2546": "OD1" <-> "OD2" Residue "H PHE 2612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 2616": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 2666": "OE1" <-> "OE2" Residue "H PHE 2695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 2809": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 2818": "OD1" <-> "OD2" Residue "H TYR 2827": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 2841": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 2863": "OE1" <-> "OE2" Residue "H GLU 2926": "OE1" <-> "OE2" Residue "H PHE 2942": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 2946": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 2948": "OE1" <-> "OE2" Residue "H ASP 2982": "OD1" <-> "OD2" Residue "H TYR 2988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 3039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 3094": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 3120": "OE1" <-> "OE2" Residue "H GLU 3131": "OE1" <-> "OE2" Residue "H PHE 3210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 3212": "OE1" <-> "OE2" Residue "H TYR 3236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 3301": "OD1" <-> "OD2" Residue "I TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 258": "OE1" <-> "OE2" Residue "I PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 323": "OE1" <-> "OE2" Residue "I TYR 424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 451": "OE1" <-> "OE2" Residue "I PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 562": "NH1" <-> "NH2" Residue "I PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 78": "OE1" <-> "OE2" Residue "J PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 174": "OE1" <-> "OE2" Residue "J GLU 185": "OE1" <-> "OE2" Residue "J ASP 199": "OD1" <-> "OD2" Residue "J GLU 204": "OE1" <-> "OE2" Residue "J ASP 224": "OD1" <-> "OD2" Residue "J PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 773": "OE1" <-> "OE2" Residue "J GLU 862": "OE1" <-> "OE2" Residue "J GLU 899": "OE1" <-> "OE2" Residue "J TYR 984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 1141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 2021": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 2032": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 2052": "OD1" <-> "OD2" Residue "K PHE 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 2115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 2117": "OE1" <-> "OE2" Residue "K GLU 2167": "OE1" <-> "OE2" Residue "K TYR 2196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 2197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 2255": "OE1" <-> "OE2" Residue "K ASP 2261": "OD1" <-> "OD2" Residue "K GLU 2293": "OE1" <-> "OE2" Residue "K GLU 2294": "OE1" <-> "OE2" Residue "K GLU 2301": "OE1" <-> "OE2" Residue "K GLU 2302": "OE1" <-> "OE2" Residue "K GLU 2326": "OE1" <-> "OE2" Residue "K PHE 2539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 2541": "OE1" <-> "OE2" Residue "K ASP 2546": "OD1" <-> "OD2" Residue "K PHE 2612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 2616": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 2666": "OE1" <-> "OE2" Residue "K PHE 2695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 2809": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 2818": "OD1" <-> "OD2" Residue "K TYR 2827": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 2841": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 2863": "OE1" <-> "OE2" Residue "K GLU 2926": "OE1" <-> "OE2" Residue "K PHE 2942": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 2946": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 2948": "OE1" <-> "OE2" Residue "K ASP 2982": "OD1" <-> "OD2" Residue "K TYR 2988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 3039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 3094": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 3120": "OE1" <-> "OE2" Residue "K GLU 3131": "OE1" <-> "OE2" Residue "K PHE 3210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 3212": "OE1" <-> "OE2" Residue "K TYR 3236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 3301": "OD1" <-> "OD2" Residue "L TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 258": "OE1" <-> "OE2" Residue "L PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 323": "OE1" <-> "OE2" Residue "L TYR 424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 451": "OE1" <-> "OE2" Residue "L PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 562": "NH1" <-> "NH2" Residue "L PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 78": "OE1" <-> "OE2" Residue "M PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 174": "OE1" <-> "OE2" Residue "M GLU 185": "OE1" <-> "OE2" Residue "M ASP 199": "OD1" <-> "OD2" Residue "M GLU 204": "OE1" <-> "OE2" Residue "M ASP 224": "OD1" <-> "OD2" Residue "M PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 773": "OE1" <-> "OE2" Residue "M GLU 862": "OE1" <-> "OE2" Residue "M GLU 899": "OE1" <-> "OE2" Residue "M TYR 984": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 1141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 2021": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 2032": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 2052": "OD1" <-> "OD2" Residue "N PHE 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 2115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 2117": "OE1" <-> "OE2" Residue "N GLU 2167": "OE1" <-> "OE2" Residue "N TYR 2196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 2197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 2255": "OE1" <-> "OE2" Residue "N ASP 2261": "OD1" <-> "OD2" Residue "N GLU 2293": "OE1" <-> "OE2" Residue "N GLU 2294": "OE1" <-> "OE2" Residue "N GLU 2301": "OE1" <-> "OE2" Residue "N GLU 2302": "OE1" <-> "OE2" Residue "N GLU 2326": "OE1" <-> "OE2" Residue "N PHE 2539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 2541": "OE1" <-> "OE2" Residue "N ASP 2546": "OD1" <-> "OD2" Residue "N PHE 2612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 2616": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 2666": "OE1" <-> "OE2" Residue "N PHE 2695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 2809": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 2818": "OD1" <-> "OD2" Residue "N TYR 2827": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 2841": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 2863": "OE1" <-> "OE2" Residue "N GLU 2926": "OE1" <-> "OE2" Residue "N PHE 2942": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 2946": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 2948": "OE1" <-> "OE2" Residue "N ASP 2982": "OD1" <-> "OD2" Residue "N TYR 2988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 3039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 3094": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 3120": "OE1" <-> "OE2" Residue "N GLU 3131": "OE1" <-> "OE2" Residue "N PHE 3210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 3212": "OE1" <-> "OE2" Residue "N TYR 3236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 3301": "OD1" <-> "OD2" Residue "O TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 258": "OE1" <-> "OE2" Residue "O PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 323": "OE1" <-> "OE2" Residue "O TYR 424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 451": "OE1" <-> "OE2" Residue "O PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 562": "NH1" <-> "NH2" Residue "O PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 601": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 94125 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 5910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 748, 5910 Classifications: {'peptide': 748} Link IDs: {'PCIS': 2, 'PTRANS': 21, 'TRANS': 724} Chain breaks: 3 Chain: "B" Number of atoms: 8742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1078, 8742 Classifications: {'peptide': 1078} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 1045} Chain breaks: 3 Chain: "C" Number of atoms: 4173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4173 Classifications: {'peptide': 538} Link IDs: {'CIS': 3, 'PTRANS': 25, 'TRANS': 509} Chain breaks: 1 Chain: "D" Number of atoms: 5910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 748, 5910 Classifications: {'peptide': 748} Link IDs: {'PCIS': 2, 'PTRANS': 21, 'TRANS': 724} Chain breaks: 3 Chain: "E" Number of atoms: 8742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1078, 8742 Classifications: {'peptide': 1078} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 1045} Chain breaks: 3 Chain: "F" Number of atoms: 4173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4173 Classifications: {'peptide': 538} Link IDs: {'CIS': 3, 'PTRANS': 25, 'TRANS': 509} Chain breaks: 1 Chain: "G" Number of atoms: 5910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 748, 5910 Classifications: {'peptide': 748} Link IDs: {'PCIS': 2, 'PTRANS': 21, 'TRANS': 724} Chain breaks: 3 Chain: "H" Number of atoms: 8742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1078, 8742 Classifications: {'peptide': 1078} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 1045} Chain breaks: 3 Chain: "I" Number of atoms: 4173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4173 Classifications: {'peptide': 538} Link IDs: {'CIS': 3, 'PTRANS': 25, 'TRANS': 509} Chain breaks: 1 Chain: "J" Number of atoms: 5910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 748, 5910 Classifications: {'peptide': 748} Link IDs: {'PCIS': 2, 'PTRANS': 21, 'TRANS': 724} Chain breaks: 3 Chain: "K" Number of atoms: 8742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1078, 8742 Classifications: {'peptide': 1078} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 1045} Chain breaks: 3 Chain: "L" Number of atoms: 4173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4173 Classifications: {'peptide': 538} Link IDs: {'CIS': 3, 'PTRANS': 25, 'TRANS': 509} Chain breaks: 1 Chain: "M" Number of atoms: 5910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 748, 5910 Classifications: {'peptide': 748} Link IDs: {'PCIS': 2, 'PTRANS': 21, 'TRANS': 724} Chain breaks: 3 Chain: "N" Number of atoms: 8742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1078, 8742 Classifications: {'peptide': 1078} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 1045} Chain breaks: 3 Chain: "O" Number of atoms: 4173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4173 Classifications: {'peptide': 538} Link IDs: {'CIS': 3, 'PTRANS': 25, 'TRANS': 509} Chain breaks: 1 Time building chain proxies: 35.84, per 1000 atoms: 0.38 Number of scatterers: 94125 At special positions: 0 Unit cell: (261.3, 272.02, 274.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 315 16.00 O 18255 8.00 N 15845 7.00 C 59710 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 26.27 Conformation dependent library (CDL) restraints added in 12.2 seconds 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 22260 Finding SS restraints... Secondary structure from input PDB file: 580 helices and 50 sheets defined 54.7% alpha, 4.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.20 Creating SS restraints... Processing helix chain 'A' and resid 46 through 51 Processing helix chain 'A' and resid 60 through 67 Processing helix chain 'A' and resid 68 through 75 removed outlier: 4.047A pdb=" N ARG A 75 " --> pdb=" O ARG A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 Processing helix chain 'A' and resid 87 through 95 removed outlier: 3.676A pdb=" N VAL A 92 " --> pdb=" O PHE A 88 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N SER A 93 " --> pdb=" O ASP A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 172 removed outlier: 3.702A pdb=" N LEU A 166 " --> pdb=" O TYR A 162 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N PHE A 169 " --> pdb=" O ASP A 165 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER A 172 " --> pdb=" O LYS A 168 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 188 Processing helix chain 'A' and resid 197 through 203 removed outlier: 3.783A pdb=" N LEU A 201 " --> pdb=" O ASN A 198 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N TYR A 202 " --> pdb=" O ASP A 199 " (cutoff:3.500A) Processing helix chain 'A' and resid 211 through 220 removed outlier: 4.702A pdb=" N SER A 218 " --> pdb=" O VAL A 214 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 226 Processing helix chain 'A' and resid 234 through 239 Processing helix chain 'A' and resid 250 through 263 removed outlier: 3.851A pdb=" N GLN A 254 " --> pdb=" O LEU A 250 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ASN A 256 " --> pdb=" O THR A 252 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LYS A 257 " --> pdb=" O GLN A 253 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLY A 260 " --> pdb=" O ASN A 256 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ASN A 263 " --> pdb=" O LEU A 259 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 273 removed outlier: 3.911A pdb=" N VAL A 269 " --> pdb=" O LEU A 266 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ILE A 270 " --> pdb=" O GLY A 267 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 295 removed outlier: 4.331A pdb=" N TYR A 286 " --> pdb=" O THR A 282 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU A 291 " --> pdb=" O ASN A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 304 Processing helix chain 'A' and resid 585 through 596 removed outlier: 4.919A pdb=" N LEU A 590 " --> pdb=" O ARG A 586 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N PHE A 593 " --> pdb=" O ARG A 589 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ILE A 594 " --> pdb=" O LEU A 590 " (cutoff:3.500A) Processing helix chain 'A' and resid 597 through 600 Processing helix chain 'A' and resid 605 through 618 removed outlier: 3.984A pdb=" N LEU A 609 " --> pdb=" O HIS A 605 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N SER A 613 " --> pdb=" O LEU A 609 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N VAL A 614 " --> pdb=" O LEU A 610 " (cutoff:3.500A) Processing helix chain 'A' and resid 622 through 626 Processing helix chain 'A' and resid 627 through 632 removed outlier: 3.734A pdb=" N LEU A 631 " --> pdb=" O THR A 627 " (cutoff:3.500A) Processing helix chain 'A' and resid 632 through 645 removed outlier: 4.066A pdb=" N LEU A 636 " --> pdb=" O LYS A 632 " (cutoff:3.500A) Processing helix chain 'A' and resid 647 through 655 Processing helix chain 'A' and resid 702 through 709 Processing helix chain 'A' and resid 710 through 712 No H-bonds generated for 'chain 'A' and resid 710 through 712' Processing helix chain 'A' and resid 714 through 720 removed outlier: 4.063A pdb=" N GLN A 719 " --> pdb=" O VAL A 716 " (cutoff:3.500A) Processing helix chain 'A' and resid 721 through 726 removed outlier: 3.931A pdb=" N GLN A 726 " --> pdb=" O ALA A 722 " (cutoff:3.500A) Processing helix chain 'A' and resid 733 through 738 removed outlier: 4.392A pdb=" N VAL A 737 " --> pdb=" O GLY A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 739 through 752 removed outlier: 4.024A pdb=" N SER A 745 " --> pdb=" O GLU A 741 " (cutoff:3.500A) Processing helix chain 'A' and resid 753 through 757 Processing helix chain 'A' and resid 759 through 772 removed outlier: 3.597A pdb=" N ILE A 765 " --> pdb=" O GLU A 761 " (cutoff:3.500A) Processing helix chain 'A' and resid 785 through 789 Processing helix chain 'A' and resid 792 through 810 removed outlier: 3.503A pdb=" N ILE A 796 " --> pdb=" O ASP A 792 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE A 797 " --> pdb=" O PHE A 793 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU A 798 " --> pdb=" O LEU A 794 " (cutoff:3.500A) Processing helix chain 'A' and resid 813 through 821 Processing helix chain 'A' and resid 832 through 847 Processing helix chain 'A' and resid 864 through 870 removed outlier: 4.347A pdb=" N THR A 868 " --> pdb=" O ALA A 864 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU A 869 " --> pdb=" O ASP A 865 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU A 870 " --> pdb=" O TRP A 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 864 through 870' Processing helix chain 'A' and resid 893 through 904 removed outlier: 3.837A pdb=" N LEU A 897 " --> pdb=" O ASP A 893 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ILE A 904 " --> pdb=" O LYS A 900 " (cutoff:3.500A) Processing helix chain 'A' and resid 910 through 919 removed outlier: 3.856A pdb=" N SER A 914 " --> pdb=" O ASN A 910 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL A 917 " --> pdb=" O LEU A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 920 through 940 removed outlier: 3.608A pdb=" N GLN A 927 " --> pdb=" O ALA A 923 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LEU A 930 " --> pdb=" O ALA A 926 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N LEU A 931 " --> pdb=" O GLN A 927 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER A 936 " --> pdb=" O SER A 932 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ALA A 937 " --> pdb=" O GLN A 933 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU A 938 " --> pdb=" O THR A 934 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 953 Processing helix chain 'A' and resid 956 through 966 removed outlier: 3.750A pdb=" N GLN A 963 " --> pdb=" O SER A 959 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N VAL A 964 " --> pdb=" O VAL A 960 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU A 965 " --> pdb=" O LEU A 961 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 992 removed outlier: 4.397A pdb=" N LEU A 982 " --> pdb=" O LYS A 978 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR A 984 " --> pdb=" O SER A 980 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU A 987 " --> pdb=" O THR A 983 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE A 988 " --> pdb=" O TYR A 984 " (cutoff:3.500A) Processing helix chain 'A' and resid 999 through 1009 removed outlier: 3.909A pdb=" N ILE A1003 " --> pdb=" O ASN A 999 " (cutoff:3.500A) Processing helix chain 'A' and resid 1009 through 1014 Processing helix chain 'A' and resid 1016 through 1021 Processing helix chain 'A' and resid 1025 through 1042 removed outlier: 4.026A pdb=" N LEU A1031 " --> pdb=" O PRO A1027 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL A1040 " --> pdb=" O GLN A1036 " (cutoff:3.500A) Processing helix chain 'A' and resid 1047 through 1058 removed outlier: 3.649A pdb=" N ILE A1058 " --> pdb=" O GLU A1054 " (cutoff:3.500A) Processing helix chain 'A' and resid 1067 through 1069 No H-bonds generated for 'chain 'A' and resid 1067 through 1069' Processing helix chain 'A' and resid 1070 through 1081 removed outlier: 4.878A pdb=" N GLU A1076 " --> pdb=" O GLU A1072 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU A1077 " --> pdb=" O LYS A1073 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU A1078 " --> pdb=" O CYS A1074 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA A1079 " --> pdb=" O ALA A1075 " (cutoff:3.500A) Processing helix chain 'A' and resid 1087 through 1095 Processing helix chain 'A' and resid 1106 through 1122 removed outlier: 3.807A pdb=" N ARG A1114 " --> pdb=" O ASP A1110 " (cutoff:3.500A) Processing helix chain 'A' and resid 1125 through 1135 removed outlier: 3.728A pdb=" N GLN A1131 " --> pdb=" O GLU A1127 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1157 removed outlier: 4.166A pdb=" N LYS A1144 " --> pdb=" O GLU A1140 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU A1149 " --> pdb=" O GLU A1145 " (cutoff:3.500A) Processing helix chain 'B' and resid 2004 through 2014 removed outlier: 4.539A pdb=" N ASP B2012 " --> pdb=" O LYS B2008 " (cutoff:3.500A) Processing helix chain 'B' and resid 2014 through 2026 removed outlier: 3.862A pdb=" N TYR B2020 " --> pdb=" O ALA B2016 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE B2025 " --> pdb=" O TYR B2021 " (cutoff:3.500A) Processing helix chain 'B' and resid 2032 through 2039 removed outlier: 6.536A pdb=" N SER B2037 " --> pdb=" O ASN B2034 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ILE B2039 " --> pdb=" O ARG B2036 " (cutoff:3.500A) Processing helix chain 'B' and resid 2041 through 2050 Processing helix chain 'B' and resid 2063 through 2081 removed outlier: 3.543A pdb=" N VAL B2071 " --> pdb=" O VAL B2067 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA B2079 " --> pdb=" O ILE B2075 " (cutoff:3.500A) Processing helix chain 'B' and resid 2089 through 2096 Processing helix chain 'B' and resid 2097 through 2099 No H-bonds generated for 'chain 'B' and resid 2097 through 2099' Processing helix chain 'B' and resid 2107 through 2115 removed outlier: 4.800A pdb=" N ARG B2113 " --> pdb=" O ASN B2109 " (cutoff:3.500A) Processing helix chain 'B' and resid 2115 through 2120 removed outlier: 3.805A pdb=" N TYR B2119 " --> pdb=" O PHE B2115 " (cutoff:3.500A) Processing helix chain 'B' and resid 2128 through 2140 removed outlier: 4.198A pdb=" N PHE B2133 " --> pdb=" O THR B2129 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N GLN B2134 " --> pdb=" O GLU B2130 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU B2135 " --> pdb=" O PHE B2131 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU B2136 " --> pdb=" O PHE B2132 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ALA B2138 " --> pdb=" O GLN B2134 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU B2139 " --> pdb=" O LEU B2135 " (cutoff:3.500A) Processing helix chain 'B' and resid 2145 through 2165 removed outlier: 4.270A pdb=" N ALA B2149 " --> pdb=" O THR B2145 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N GLN B2150 " --> pdb=" O ASP B2146 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS B2151 " --> pdb=" O ASP B2147 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ASN B2159 " --> pdb=" O GLY B2155 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLU B2161 " --> pdb=" O LEU B2157 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLU B2162 " --> pdb=" O ASN B2158 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL B2163 " --> pdb=" O ASN B2159 " (cutoff:3.500A) Processing helix chain 'B' and resid 2313 through 2317 Processing helix chain 'B' and resid 2559 through 2571 removed outlier: 3.761A pdb=" N GLU B2563 " --> pdb=" O LEU B2559 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N GLY B2566 " --> pdb=" O LYS B2562 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LYS B2567 " --> pdb=" O GLU B2563 " (cutoff:3.500A) Processing helix chain 'B' and resid 2571 through 2576 removed outlier: 3.626A pdb=" N VAL B2575 " --> pdb=" O SER B2571 " (cutoff:3.500A) Processing helix chain 'B' and resid 2577 through 2582 Processing helix chain 'B' and resid 2587 through 2591 Processing helix chain 'B' and resid 2604 through 2612 removed outlier: 3.538A pdb=" N TRP B2608 " --> pdb=" O GLY B2604 " (cutoff:3.500A) Processing helix chain 'B' and resid 2612 through 2625 removed outlier: 4.002A pdb=" N VAL B2618 " --> pdb=" O MET B2614 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N SER B2619 " --> pdb=" O PRO B2615 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL B2624 " --> pdb=" O TRP B2620 " (cutoff:3.500A) Processing helix chain 'B' and resid 2627 through 2636 Processing helix chain 'B' and resid 2648 through 2654 Processing helix chain 'B' and resid 2660 through 2664 Processing helix chain 'B' and resid 2670 through 2674 removed outlier: 3.819A pdb=" N LEU B2673 " --> pdb=" O GLY B2670 " (cutoff:3.500A) Processing helix chain 'B' and resid 2678 through 2683 Processing helix chain 'B' and resid 2686 through 2711 removed outlier: 4.204A pdb=" N TYR B2690 " --> pdb=" O ASP B2686 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ILE B2703 " --> pdb=" O THR B2699 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET B2708 " --> pdb=" O ASP B2704 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU B2709 " --> pdb=" O GLN B2705 " (cutoff:3.500A) Processing helix chain 'B' and resid 2714 through 2719 Processing helix chain 'B' and resid 2721 through 2732 removed outlier: 4.091A pdb=" N THR B2727 " --> pdb=" O LEU B2723 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER B2730 " --> pdb=" O SER B2726 " (cutoff:3.500A) Processing helix chain 'B' and resid 2796 through 2814 Processing helix chain 'B' and resid 2861 through 2902 removed outlier: 3.784A pdb=" N MET B2865 " --> pdb=" O ARG B2861 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG B2868 " --> pdb=" O PRO B2864 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS B2870 " --> pdb=" O LEU B2866 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N SER B2871 " --> pdb=" O ASN B2867 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLY B2872 " --> pdb=" O ARG B2868 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N PHE B2895 " --> pdb=" O ASP B2891 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N MET B2900 " --> pdb=" O ASP B2896 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE B2901 " --> pdb=" O ALA B2897 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLN B2902 " --> pdb=" O TYR B2898 " (cutoff:3.500A) Processing helix chain 'B' and resid 2903 through 2915 removed outlier: 3.555A pdb=" N ARG B2908 " --> pdb=" O GLY B2904 " (cutoff:3.500A) Processing helix chain 'B' and resid 2915 through 2941 removed outlier: 3.971A pdb=" N ASP B2919 " --> pdb=" O GLN B2915 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLN B2933 " --> pdb=" O GLN B2929 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N SER B2934 " --> pdb=" O VAL B2930 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ALA B2935 " --> pdb=" O SER B2931 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG B2938 " --> pdb=" O SER B2934 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N HIS B2941 " --> pdb=" O ASP B2937 " (cutoff:3.500A) Processing helix chain 'B' and resid 2942 through 2947 Processing helix chain 'B' and resid 2951 through 2963 removed outlier: 3.520A pdb=" N LYS B2956 " --> pdb=" O SER B2952 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE B2958 " --> pdb=" O GLU B2954 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLN B2961 " --> pdb=" O VAL B2957 " (cutoff:3.500A) Processing helix chain 'B' and resid 2964 through 2969 removed outlier: 3.855A pdb=" N LEU B2968 " --> pdb=" O ALA B2965 " (cutoff:3.500A) Processing helix chain 'B' and resid 2972 through 2981 removed outlier: 3.961A pdb=" N THR B2976 " --> pdb=" O GLN B2972 " (cutoff:3.500A) Processing helix chain 'B' and resid 2998 through 3086 removed outlier: 3.830A pdb=" N ALA B3005 " --> pdb=" O LEU B3001 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU B3006 " --> pdb=" O ASN B3002 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS B3011 " --> pdb=" O ILE B3007 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N TYR B3012 " --> pdb=" O ILE B3008 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLN B3013 " --> pdb=" O MET B3009 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA B3014 " --> pdb=" O ILE B3010 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU B3020 " --> pdb=" O SER B3016 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG B3029 " --> pdb=" O SER B3025 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ARG B3032 " --> pdb=" O TYR B3028 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLN B3033 " --> pdb=" O ARG B3029 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU B3034 " --> pdb=" O ARG B3030 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N TRP B3035 " --> pdb=" O ARG B3031 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU B3050 " --> pdb=" O VAL B3046 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N GLN B3051 " --> pdb=" O ASN B3047 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN B3052 " --> pdb=" O SER B3048 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN B3056 " --> pdb=" O GLN B3052 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ASN B3057 " --> pdb=" O ILE B3053 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N MET B3058 " --> pdb=" O ASN B3054 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLN B3059 " --> pdb=" O LEU B3055 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N GLN B3069 " --> pdb=" O LYS B3065 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N VAL B3070 " --> pdb=" O ARG B3066 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU B3071 " --> pdb=" O LEU B3067 " (cutoff:3.500A) Processing helix chain 'B' and resid 3090 through 3127 removed outlier: 4.240A pdb=" N TYR B3094 " --> pdb=" O ASN B3090 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N SER B3103 " --> pdb=" O SER B3099 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU B3104 " --> pdb=" O GLN B3100 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU B3106 " --> pdb=" O SER B3102 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ALA B3111 " --> pdb=" O GLN B3107 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU B3113 " --> pdb=" O TYR B3109 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER B3114 " --> pdb=" O ASP B3110 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LEU B3115 " --> pdb=" O ALA B3111 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N CYS B3116 " --> pdb=" O VAL B3112 " (cutoff:3.500A) Processing helix chain 'B' and resid 3150 through 3167 removed outlier: 3.664A pdb=" N LYS B3154 " --> pdb=" O GLY B3150 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG B3162 " --> pdb=" O MET B3158 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL B3163 " --> pdb=" O ARG B3159 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N TYR B3164 " --> pdb=" O MET B3160 " (cutoff:3.500A) Processing helix chain 'B' and resid 3180 through 3185 Processing helix chain 'B' and resid 3186 through 3196 removed outlier: 4.829A pdb=" N ASN B3193 " --> pdb=" O PRO B3189 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LYS B3194 " --> pdb=" O ALA B3190 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU B3195 " --> pdb=" O GLU B3191 " (cutoff:3.500A) Processing helix chain 'B' and resid 3206 through 3211 Processing helix chain 'B' and resid 3290 through 3294 Processing helix chain 'B' and resid 3321 through 3327 Processing helix chain 'C' and resid 108 through 113 Processing helix chain 'C' and resid 133 through 137 removed outlier: 3.901A pdb=" N VAL C 136 " --> pdb=" O ALA C 133 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N CYS C 137 " --> pdb=" O THR C 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 133 through 137' Processing helix chain 'C' and resid 183 through 188 Processing helix chain 'C' and resid 189 through 193 removed outlier: 4.527A pdb=" N TYR C 193 " --> pdb=" O PRO C 190 " (cutoff:3.500A) Processing helix chain 'C' and resid 212 through 228 Proline residue: C 226 - end of helix Processing helix chain 'C' and resid 242 through 248 Processing helix chain 'C' and resid 256 through 260 Processing helix chain 'C' and resid 269 through 273 Processing helix chain 'C' and resid 274 through 279 removed outlier: 7.415A pdb=" N ALA C 279 " --> pdb=" O ASN C 276 " (cutoff:3.500A) Processing helix chain 'C' and resid 280 through 296 removed outlier: 3.936A pdb=" N ARG C 286 " --> pdb=" O LEU C 282 " (cutoff:3.500A) Processing helix chain 'C' and resid 313 through 318 Processing helix chain 'C' and resid 320 through 338 removed outlier: 4.407A pdb=" N VAL C 326 " --> pdb=" O ASP C 322 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 385 removed outlier: 4.490A pdb=" N VAL C 370 " --> pdb=" O GLY C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 399 through 406 removed outlier: 3.820A pdb=" N LYS C 404 " --> pdb=" O LYS C 400 " (cutoff:3.500A) Processing helix chain 'C' and resid 407 through 415 removed outlier: 5.206A pdb=" N ALA C 413 " --> pdb=" O ASP C 409 " (cutoff:3.500A) Processing helix chain 'C' and resid 456 through 465 removed outlier: 4.398A pdb=" N ALA C 460 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ILE C 461 " --> pdb=" O ALA C 457 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP C 462 " --> pdb=" O GLU C 458 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR C 463 " --> pdb=" O ALA C 459 " (cutoff:3.500A) Processing helix chain 'C' and resid 512 through 518 Processing helix chain 'C' and resid 560 through 574 removed outlier: 3.788A pdb=" N GLU C 569 " --> pdb=" O LYS C 565 " (cutoff:3.500A) Processing helix chain 'C' and resid 583 through 587 removed outlier: 4.228A pdb=" N ASP C 587 " --> pdb=" O GLY C 584 " (cutoff:3.500A) Processing helix chain 'C' and resid 591 through 600 Processing helix chain 'C' and resid 612 through 616 Processing helix chain 'C' and resid 626 through 632 Processing helix chain 'D' and resid 46 through 51 Processing helix chain 'D' and resid 60 through 67 Processing helix chain 'D' and resid 68 through 75 removed outlier: 4.047A pdb=" N ARG D 75 " --> pdb=" O ARG D 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 82 Processing helix chain 'D' and resid 87 through 95 removed outlier: 3.677A pdb=" N VAL D 92 " --> pdb=" O PHE D 88 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N SER D 93 " --> pdb=" O ASP D 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 158 through 172 removed outlier: 3.703A pdb=" N LEU D 166 " --> pdb=" O TYR D 162 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N PHE D 169 " --> pdb=" O ASP D 165 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER D 172 " --> pdb=" O LYS D 168 " (cutoff:3.500A) Processing helix chain 'D' and resid 180 through 188 Processing helix chain 'D' and resid 197 through 203 removed outlier: 3.783A pdb=" N LEU D 201 " --> pdb=" O ASN D 198 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N TYR D 202 " --> pdb=" O ASP D 199 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 220 removed outlier: 4.702A pdb=" N SER D 218 " --> pdb=" O VAL D 214 " (cutoff:3.500A) Processing helix chain 'D' and resid 221 through 226 Processing helix chain 'D' and resid 234 through 239 Processing helix chain 'D' and resid 250 through 263 removed outlier: 3.851A pdb=" N GLN D 254 " --> pdb=" O LEU D 250 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ASN D 256 " --> pdb=" O THR D 252 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LYS D 257 " --> pdb=" O GLN D 253 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N GLY D 260 " --> pdb=" O ASN D 256 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ASN D 263 " --> pdb=" O LEU D 259 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 273 removed outlier: 3.910A pdb=" N VAL D 269 " --> pdb=" O LEU D 266 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ILE D 270 " --> pdb=" O GLY D 267 " (cutoff:3.500A) Processing helix chain 'D' and resid 282 through 295 removed outlier: 4.330A pdb=" N TYR D 286 " --> pdb=" O THR D 282 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU D 291 " --> pdb=" O ASN D 287 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 304 Processing helix chain 'D' and resid 585 through 596 removed outlier: 4.919A pdb=" N LEU D 590 " --> pdb=" O ARG D 586 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N PHE D 593 " --> pdb=" O ARG D 589 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ILE D 594 " --> pdb=" O LEU D 590 " (cutoff:3.500A) Processing helix chain 'D' and resid 597 through 600 Processing helix chain 'D' and resid 605 through 618 removed outlier: 3.984A pdb=" N LEU D 609 " --> pdb=" O HIS D 605 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N SER D 613 " --> pdb=" O LEU D 609 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N VAL D 614 " --> pdb=" O LEU D 610 " (cutoff:3.500A) Processing helix chain 'D' and resid 622 through 626 Processing helix chain 'D' and resid 627 through 632 removed outlier: 3.733A pdb=" N LEU D 631 " --> pdb=" O THR D 627 " (cutoff:3.500A) Processing helix chain 'D' and resid 632 through 645 removed outlier: 4.066A pdb=" N LEU D 636 " --> pdb=" O LYS D 632 " (cutoff:3.500A) Processing helix chain 'D' and resid 647 through 655 Processing helix chain 'D' and resid 702 through 709 Processing helix chain 'D' and resid 710 through 712 No H-bonds generated for 'chain 'D' and resid 710 through 712' Processing helix chain 'D' and resid 714 through 720 removed outlier: 4.063A pdb=" N GLN D 719 " --> pdb=" O VAL D 716 " (cutoff:3.500A) Processing helix chain 'D' and resid 721 through 726 removed outlier: 3.931A pdb=" N GLN D 726 " --> pdb=" O ALA D 722 " (cutoff:3.500A) Processing helix chain 'D' and resid 733 through 738 removed outlier: 4.392A pdb=" N VAL D 737 " --> pdb=" O GLY D 734 " (cutoff:3.500A) Processing helix chain 'D' and resid 739 through 752 removed outlier: 4.025A pdb=" N SER D 745 " --> pdb=" O GLU D 741 " (cutoff:3.500A) Processing helix chain 'D' and resid 753 through 757 Processing helix chain 'D' and resid 759 through 772 removed outlier: 3.598A pdb=" N ILE D 765 " --> pdb=" O GLU D 761 " (cutoff:3.500A) Processing helix chain 'D' and resid 785 through 789 Processing helix chain 'D' and resid 792 through 810 removed outlier: 3.503A pdb=" N ILE D 796 " --> pdb=" O ASP D 792 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE D 797 " --> pdb=" O PHE D 793 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU D 798 " --> pdb=" O LEU D 794 " (cutoff:3.500A) Processing helix chain 'D' and resid 813 through 821 Processing helix chain 'D' and resid 832 through 847 Processing helix chain 'D' and resid 864 through 870 removed outlier: 4.347A pdb=" N THR D 868 " --> pdb=" O ALA D 864 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU D 869 " --> pdb=" O ASP D 865 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU D 870 " --> pdb=" O TRP D 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 864 through 870' Processing helix chain 'D' and resid 893 through 904 removed outlier: 3.837A pdb=" N LEU D 897 " --> pdb=" O ASP D 893 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ILE D 904 " --> pdb=" O LYS D 900 " (cutoff:3.500A) Processing helix chain 'D' and resid 910 through 919 removed outlier: 3.856A pdb=" N SER D 914 " --> pdb=" O ASN D 910 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE D 916 " --> pdb=" O THR D 912 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL D 917 " --> pdb=" O LEU D 913 " (cutoff:3.500A) Processing helix chain 'D' and resid 920 through 940 removed outlier: 3.608A pdb=" N GLN D 927 " --> pdb=" O ALA D 923 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LEU D 930 " --> pdb=" O ALA D 926 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LEU D 931 " --> pdb=" O GLN D 927 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER D 936 " --> pdb=" O SER D 932 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ALA D 937 " --> pdb=" O GLN D 933 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU D 938 " --> pdb=" O THR D 934 " (cutoff:3.500A) Processing helix chain 'D' and resid 945 through 953 Processing helix chain 'D' and resid 956 through 966 removed outlier: 3.750A pdb=" N GLN D 963 " --> pdb=" O SER D 959 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N VAL D 964 " --> pdb=" O VAL D 960 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU D 965 " --> pdb=" O LEU D 961 " (cutoff:3.500A) Processing helix chain 'D' and resid 976 through 992 removed outlier: 4.396A pdb=" N LEU D 982 " --> pdb=" O LYS D 978 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR D 984 " --> pdb=" O SER D 980 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU D 987 " --> pdb=" O THR D 983 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ILE D 988 " --> pdb=" O TYR D 984 " (cutoff:3.500A) Processing helix chain 'D' and resid 999 through 1009 removed outlier: 3.909A pdb=" N ILE D1003 " --> pdb=" O ASN D 999 " (cutoff:3.500A) Processing helix chain 'D' and resid 1009 through 1014 Processing helix chain 'D' and resid 1016 through 1021 Processing helix chain 'D' and resid 1025 through 1042 removed outlier: 4.026A pdb=" N LEU D1031 " --> pdb=" O PRO D1027 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL D1040 " --> pdb=" O GLN D1036 " (cutoff:3.500A) Processing helix chain 'D' and resid 1047 through 1058 removed outlier: 3.649A pdb=" N ILE D1058 " --> pdb=" O GLU D1054 " (cutoff:3.500A) Processing helix chain 'D' and resid 1067 through 1069 No H-bonds generated for 'chain 'D' and resid 1067 through 1069' Processing helix chain 'D' and resid 1070 through 1081 removed outlier: 4.878A pdb=" N GLU D1076 " --> pdb=" O GLU D1072 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU D1077 " --> pdb=" O LYS D1073 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU D1078 " --> pdb=" O CYS D1074 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA D1079 " --> pdb=" O ALA D1075 " (cutoff:3.500A) Processing helix chain 'D' and resid 1087 through 1095 Processing helix chain 'D' and resid 1106 through 1122 removed outlier: 3.807A pdb=" N ARG D1114 " --> pdb=" O ASP D1110 " (cutoff:3.500A) Processing helix chain 'D' and resid 1125 through 1135 removed outlier: 3.727A pdb=" N GLN D1131 " --> pdb=" O GLU D1127 " (cutoff:3.500A) Processing helix chain 'D' and resid 1140 through 1157 removed outlier: 4.166A pdb=" N LYS D1144 " --> pdb=" O GLU D1140 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU D1149 " --> pdb=" O GLU D1145 " (cutoff:3.500A) Processing helix chain 'E' and resid 2004 through 2014 removed outlier: 4.539A pdb=" N ASP E2012 " --> pdb=" O LYS E2008 " (cutoff:3.500A) Processing helix chain 'E' and resid 2014 through 2026 removed outlier: 3.862A pdb=" N TYR E2020 " --> pdb=" O ALA E2016 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE E2025 " --> pdb=" O TYR E2021 " (cutoff:3.500A) Processing helix chain 'E' and resid 2032 through 2039 removed outlier: 6.536A pdb=" N SER E2037 " --> pdb=" O ASN E2034 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ILE E2039 " --> pdb=" O ARG E2036 " (cutoff:3.500A) Processing helix chain 'E' and resid 2041 through 2050 Processing helix chain 'E' and resid 2063 through 2081 removed outlier: 3.543A pdb=" N VAL E2071 " --> pdb=" O VAL E2067 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA E2079 " --> pdb=" O ILE E2075 " (cutoff:3.500A) Processing helix chain 'E' and resid 2089 through 2096 Processing helix chain 'E' and resid 2097 through 2099 No H-bonds generated for 'chain 'E' and resid 2097 through 2099' Processing helix chain 'E' and resid 2107 through 2115 removed outlier: 4.800A pdb=" N ARG E2113 " --> pdb=" O ASN E2109 " (cutoff:3.500A) Processing helix chain 'E' and resid 2115 through 2120 removed outlier: 3.805A pdb=" N TYR E2119 " --> pdb=" O PHE E2115 " (cutoff:3.500A) Processing helix chain 'E' and resid 2128 through 2140 removed outlier: 4.198A pdb=" N PHE E2133 " --> pdb=" O THR E2129 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N GLN E2134 " --> pdb=" O GLU E2130 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU E2135 " --> pdb=" O PHE E2131 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU E2136 " --> pdb=" O PHE E2132 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ALA E2138 " --> pdb=" O GLN E2134 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU E2139 " --> pdb=" O LEU E2135 " (cutoff:3.500A) Processing helix chain 'E' and resid 2145 through 2165 removed outlier: 4.270A pdb=" N ALA E2149 " --> pdb=" O THR E2145 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLN E2150 " --> pdb=" O ASP E2146 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS E2151 " --> pdb=" O ASP E2147 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ASN E2159 " --> pdb=" O GLY E2155 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLU E2161 " --> pdb=" O LEU E2157 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N GLU E2162 " --> pdb=" O ASN E2158 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL E2163 " --> pdb=" O ASN E2159 " (cutoff:3.500A) Processing helix chain 'E' and resid 2313 through 2317 Processing helix chain 'E' and resid 2559 through 2571 removed outlier: 3.761A pdb=" N GLU E2563 " --> pdb=" O LEU E2559 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N GLY E2566 " --> pdb=" O LYS E2562 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LYS E2567 " --> pdb=" O GLU E2563 " (cutoff:3.500A) Processing helix chain 'E' and resid 2571 through 2576 removed outlier: 3.626A pdb=" N VAL E2575 " --> pdb=" O SER E2571 " (cutoff:3.500A) Processing helix chain 'E' and resid 2577 through 2582 Processing helix chain 'E' and resid 2587 through 2591 Processing helix chain 'E' and resid 2604 through 2612 removed outlier: 3.538A pdb=" N TRP E2608 " --> pdb=" O GLY E2604 " (cutoff:3.500A) Processing helix chain 'E' and resid 2612 through 2625 removed outlier: 4.002A pdb=" N VAL E2618 " --> pdb=" O MET E2614 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N SER E2619 " --> pdb=" O PRO E2615 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL E2624 " --> pdb=" O TRP E2620 " (cutoff:3.500A) Processing helix chain 'E' and resid 2627 through 2636 Processing helix chain 'E' and resid 2648 through 2654 Processing helix chain 'E' and resid 2660 through 2664 Processing helix chain 'E' and resid 2670 through 2674 removed outlier: 3.819A pdb=" N LEU E2673 " --> pdb=" O GLY E2670 " (cutoff:3.500A) Processing helix chain 'E' and resid 2678 through 2683 Processing helix chain 'E' and resid 2686 through 2711 removed outlier: 4.204A pdb=" N TYR E2690 " --> pdb=" O ASP E2686 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ILE E2703 " --> pdb=" O THR E2699 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET E2708 " --> pdb=" O ASP E2704 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU E2709 " --> pdb=" O GLN E2705 " (cutoff:3.500A) Processing helix chain 'E' and resid 2714 through 2719 Processing helix chain 'E' and resid 2721 through 2732 removed outlier: 4.091A pdb=" N THR E2727 " --> pdb=" O LEU E2723 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER E2730 " --> pdb=" O SER E2726 " (cutoff:3.500A) Processing helix chain 'E' and resid 2796 through 2814 Processing helix chain 'E' and resid 2861 through 2902 removed outlier: 3.784A pdb=" N MET E2865 " --> pdb=" O ARG E2861 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG E2868 " --> pdb=" O PRO E2864 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS E2870 " --> pdb=" O LEU E2866 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N SER E2871 " --> pdb=" O ASN E2867 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLY E2872 " --> pdb=" O ARG E2868 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N PHE E2895 " --> pdb=" O ASP E2891 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N MET E2900 " --> pdb=" O ASP E2896 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ILE E2901 " --> pdb=" O ALA E2897 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N GLN E2902 " --> pdb=" O TYR E2898 " (cutoff:3.500A) Processing helix chain 'E' and resid 2903 through 2915 removed outlier: 3.554A pdb=" N ARG E2908 " --> pdb=" O GLY E2904 " (cutoff:3.500A) Processing helix chain 'E' and resid 2915 through 2941 removed outlier: 3.971A pdb=" N ASP E2919 " --> pdb=" O GLN E2915 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLN E2933 " --> pdb=" O GLN E2929 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N SER E2934 " --> pdb=" O VAL E2930 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ALA E2935 " --> pdb=" O SER E2931 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG E2938 " --> pdb=" O SER E2934 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N HIS E2941 " --> pdb=" O ASP E2937 " (cutoff:3.500A) Processing helix chain 'E' and resid 2942 through 2947 Processing helix chain 'E' and resid 2951 through 2963 removed outlier: 3.521A pdb=" N LYS E2956 " --> pdb=" O SER E2952 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE E2958 " --> pdb=" O GLU E2954 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLN E2961 " --> pdb=" O VAL E2957 " (cutoff:3.500A) Processing helix chain 'E' and resid 2964 through 2969 removed outlier: 3.855A pdb=" N LEU E2968 " --> pdb=" O ALA E2965 " (cutoff:3.500A) Processing helix chain 'E' and resid 2972 through 2981 removed outlier: 3.961A pdb=" N THR E2976 " --> pdb=" O GLN E2972 " (cutoff:3.500A) Processing helix chain 'E' and resid 2998 through 3086 removed outlier: 3.830A pdb=" N ALA E3005 " --> pdb=" O LEU E3001 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N GLU E3006 " --> pdb=" O ASN E3002 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS E3011 " --> pdb=" O ILE E3007 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N TYR E3012 " --> pdb=" O ILE E3008 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLN E3013 " --> pdb=" O MET E3009 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA E3014 " --> pdb=" O ILE E3010 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU E3020 " --> pdb=" O SER E3016 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ARG E3029 " --> pdb=" O SER E3025 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ARG E3032 " --> pdb=" O TYR E3028 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLN E3033 " --> pdb=" O ARG E3029 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU E3034 " --> pdb=" O ARG E3030 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N TRP E3035 " --> pdb=" O ARG E3031 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU E3050 " --> pdb=" O VAL E3046 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLN E3051 " --> pdb=" O ASN E3047 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLN E3052 " --> pdb=" O SER E3048 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN E3056 " --> pdb=" O GLN E3052 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ASN E3057 " --> pdb=" O ILE E3053 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N MET E3058 " --> pdb=" O ASN E3054 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLN E3059 " --> pdb=" O LEU E3055 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N GLN E3069 " --> pdb=" O LYS E3065 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N VAL E3070 " --> pdb=" O ARG E3066 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLU E3071 " --> pdb=" O LEU E3067 " (cutoff:3.500A) Processing helix chain 'E' and resid 3090 through 3127 removed outlier: 4.240A pdb=" N TYR E3094 " --> pdb=" O ASN E3090 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N SER E3103 " --> pdb=" O SER E3099 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU E3104 " --> pdb=" O GLN E3100 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU E3106 " --> pdb=" O SER E3102 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ALA E3111 " --> pdb=" O GLN E3107 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU E3113 " --> pdb=" O TYR E3109 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER E3114 " --> pdb=" O ASP E3110 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LEU E3115 " --> pdb=" O ALA E3111 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N CYS E3116 " --> pdb=" O VAL E3112 " (cutoff:3.500A) Processing helix chain 'E' and resid 3150 through 3167 removed outlier: 3.664A pdb=" N LYS E3154 " --> pdb=" O GLY E3150 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG E3162 " --> pdb=" O MET E3158 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL E3163 " --> pdb=" O ARG E3159 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N TYR E3164 " --> pdb=" O MET E3160 " (cutoff:3.500A) Processing helix chain 'E' and resid 3180 through 3185 Processing helix chain 'E' and resid 3186 through 3196 removed outlier: 4.828A pdb=" N ASN E3193 " --> pdb=" O PRO E3189 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LYS E3194 " --> pdb=" O ALA E3190 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU E3195 " --> pdb=" O GLU E3191 " (cutoff:3.500A) Processing helix chain 'E' and resid 3206 through 3211 Processing helix chain 'E' and resid 3290 through 3294 Processing helix chain 'E' and resid 3321 through 3327 Processing helix chain 'F' and resid 108 through 113 Processing helix chain 'F' and resid 133 through 137 removed outlier: 3.901A pdb=" N VAL F 136 " --> pdb=" O ALA F 133 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N CYS F 137 " --> pdb=" O THR F 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 133 through 137' Processing helix chain 'F' and resid 183 through 188 Processing helix chain 'F' and resid 189 through 193 removed outlier: 4.526A pdb=" N TYR F 193 " --> pdb=" O PRO F 190 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 228 Proline residue: F 226 - end of helix Processing helix chain 'F' and resid 242 through 248 Processing helix chain 'F' and resid 256 through 260 Processing helix chain 'F' and resid 269 through 273 Processing helix chain 'F' and resid 274 through 279 removed outlier: 7.415A pdb=" N ALA F 279 " --> pdb=" O ASN F 276 " (cutoff:3.500A) Processing helix chain 'F' and resid 280 through 296 removed outlier: 3.935A pdb=" N ARG F 286 " --> pdb=" O LEU F 282 " (cutoff:3.500A) Processing helix chain 'F' and resid 313 through 318 Processing helix chain 'F' and resid 320 through 338 removed outlier: 4.407A pdb=" N VAL F 326 " --> pdb=" O ASP F 322 " (cutoff:3.500A) Processing helix chain 'F' and resid 364 through 385 removed outlier: 4.489A pdb=" N VAL F 370 " --> pdb=" O GLY F 366 " (cutoff:3.500A) Processing helix chain 'F' and resid 399 through 406 removed outlier: 3.821A pdb=" N LYS F 404 " --> pdb=" O LYS F 400 " (cutoff:3.500A) Processing helix chain 'F' and resid 407 through 415 removed outlier: 5.205A pdb=" N ALA F 413 " --> pdb=" O ASP F 409 " (cutoff:3.500A) Processing helix chain 'F' and resid 456 through 465 removed outlier: 4.398A pdb=" N ALA F 460 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ILE F 461 " --> pdb=" O ALA F 457 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP F 462 " --> pdb=" O GLU F 458 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR F 463 " --> pdb=" O ALA F 459 " (cutoff:3.500A) Processing helix chain 'F' and resid 512 through 518 Processing helix chain 'F' and resid 560 through 574 removed outlier: 3.788A pdb=" N GLU F 569 " --> pdb=" O LYS F 565 " (cutoff:3.500A) Processing helix chain 'F' and resid 583 through 587 removed outlier: 4.227A pdb=" N ASP F 587 " --> pdb=" O GLY F 584 " (cutoff:3.500A) Processing helix chain 'F' and resid 591 through 600 Processing helix chain 'F' and resid 612 through 616 Processing helix chain 'F' and resid 626 through 632 Processing helix chain 'G' and resid 46 through 51 Processing helix chain 'G' and resid 60 through 67 Processing helix chain 'G' and resid 68 through 75 removed outlier: 4.047A pdb=" N ARG G 75 " --> pdb=" O ARG G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 82 Processing helix chain 'G' and resid 87 through 95 removed outlier: 3.676A pdb=" N VAL G 92 " --> pdb=" O PHE G 88 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N SER G 93 " --> pdb=" O ASP G 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 158 through 172 removed outlier: 3.703A pdb=" N LEU G 166 " --> pdb=" O TYR G 162 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N PHE G 169 " --> pdb=" O ASP G 165 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N SER G 172 " --> pdb=" O LYS G 168 " (cutoff:3.500A) Processing helix chain 'G' and resid 180 through 188 Processing helix chain 'G' and resid 197 through 203 removed outlier: 3.783A pdb=" N LEU G 201 " --> pdb=" O ASN G 198 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N TYR G 202 " --> pdb=" O ASP G 199 " (cutoff:3.500A) Processing helix chain 'G' and resid 211 through 220 removed outlier: 4.702A pdb=" N SER G 218 " --> pdb=" O VAL G 214 " (cutoff:3.500A) Processing helix chain 'G' and resid 221 through 226 Processing helix chain 'G' and resid 234 through 239 Processing helix chain 'G' and resid 250 through 263 removed outlier: 3.851A pdb=" N GLN G 254 " --> pdb=" O LEU G 250 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ASN G 256 " --> pdb=" O THR G 252 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LYS G 257 " --> pdb=" O GLN G 253 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLY G 260 " --> pdb=" O ASN G 256 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ASN G 263 " --> pdb=" O LEU G 259 " (cutoff:3.500A) Processing helix chain 'G' and resid 266 through 273 removed outlier: 3.911A pdb=" N VAL G 269 " --> pdb=" O LEU G 266 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ILE G 270 " --> pdb=" O GLY G 267 " (cutoff:3.500A) Processing helix chain 'G' and resid 282 through 295 removed outlier: 4.331A pdb=" N TYR G 286 " --> pdb=" O THR G 282 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU G 291 " --> pdb=" O ASN G 287 " (cutoff:3.500A) Processing helix chain 'G' and resid 298 through 304 Processing helix chain 'G' and resid 585 through 596 removed outlier: 4.920A pdb=" N LEU G 590 " --> pdb=" O ARG G 586 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N PHE G 593 " --> pdb=" O ARG G 589 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE G 594 " --> pdb=" O LEU G 590 " (cutoff:3.500A) Processing helix chain 'G' and resid 597 through 600 Processing helix chain 'G' and resid 605 through 618 removed outlier: 3.984A pdb=" N LEU G 609 " --> pdb=" O HIS G 605 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N SER G 613 " --> pdb=" O LEU G 609 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N VAL G 614 " --> pdb=" O LEU G 610 " (cutoff:3.500A) Processing helix chain 'G' and resid 622 through 626 Processing helix chain 'G' and resid 627 through 632 removed outlier: 3.734A pdb=" N LEU G 631 " --> pdb=" O THR G 627 " (cutoff:3.500A) Processing helix chain 'G' and resid 632 through 645 removed outlier: 4.066A pdb=" N LEU G 636 " --> pdb=" O LYS G 632 " (cutoff:3.500A) Processing helix chain 'G' and resid 647 through 655 Processing helix chain 'G' and resid 702 through 709 Processing helix chain 'G' and resid 710 through 712 No H-bonds generated for 'chain 'G' and resid 710 through 712' Processing helix chain 'G' and resid 714 through 720 removed outlier: 4.063A pdb=" N GLN G 719 " --> pdb=" O VAL G 716 " (cutoff:3.500A) Processing helix chain 'G' and resid 721 through 726 removed outlier: 3.932A pdb=" N GLN G 726 " --> pdb=" O ALA G 722 " (cutoff:3.500A) Processing helix chain 'G' and resid 733 through 738 removed outlier: 4.392A pdb=" N VAL G 737 " --> pdb=" O GLY G 734 " (cutoff:3.500A) Processing helix chain 'G' and resid 739 through 752 removed outlier: 4.025A pdb=" N SER G 745 " --> pdb=" O GLU G 741 " (cutoff:3.500A) Processing helix chain 'G' and resid 753 through 757 Processing helix chain 'G' and resid 759 through 772 removed outlier: 3.597A pdb=" N ILE G 765 " --> pdb=" O GLU G 761 " (cutoff:3.500A) Processing helix chain 'G' and resid 785 through 789 Processing helix chain 'G' and resid 792 through 810 removed outlier: 3.504A pdb=" N ILE G 796 " --> pdb=" O ASP G 792 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ILE G 797 " --> pdb=" O PHE G 793 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU G 798 " --> pdb=" O LEU G 794 " (cutoff:3.500A) Processing helix chain 'G' and resid 813 through 821 Processing helix chain 'G' and resid 832 through 847 Processing helix chain 'G' and resid 864 through 870 removed outlier: 4.347A pdb=" N THR G 868 " --> pdb=" O ALA G 864 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU G 869 " --> pdb=" O ASP G 865 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU G 870 " --> pdb=" O TRP G 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 864 through 870' Processing helix chain 'G' and resid 893 through 904 removed outlier: 3.838A pdb=" N LEU G 897 " --> pdb=" O ASP G 893 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ILE G 904 " --> pdb=" O LYS G 900 " (cutoff:3.500A) Processing helix chain 'G' and resid 910 through 919 removed outlier: 3.857A pdb=" N SER G 914 " --> pdb=" O ASN G 910 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE G 916 " --> pdb=" O THR G 912 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL G 917 " --> pdb=" O LEU G 913 " (cutoff:3.500A) Processing helix chain 'G' and resid 920 through 940 removed outlier: 3.608A pdb=" N GLN G 927 " --> pdb=" O ALA G 923 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LEU G 930 " --> pdb=" O ALA G 926 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N LEU G 931 " --> pdb=" O GLN G 927 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N SER G 936 " --> pdb=" O SER G 932 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ALA G 937 " --> pdb=" O GLN G 933 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU G 938 " --> pdb=" O THR G 934 " (cutoff:3.500A) Processing helix chain 'G' and resid 945 through 953 Processing helix chain 'G' and resid 956 through 966 removed outlier: 3.750A pdb=" N GLN G 963 " --> pdb=" O SER G 959 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N VAL G 964 " --> pdb=" O VAL G 960 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU G 965 " --> pdb=" O LEU G 961 " (cutoff:3.500A) Processing helix chain 'G' and resid 976 through 992 removed outlier: 4.398A pdb=" N LEU G 982 " --> pdb=" O LYS G 978 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR G 984 " --> pdb=" O SER G 980 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU G 987 " --> pdb=" O THR G 983 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE G 988 " --> pdb=" O TYR G 984 " (cutoff:3.500A) Processing helix chain 'G' and resid 999 through 1009 removed outlier: 3.910A pdb=" N ILE G1003 " --> pdb=" O ASN G 999 " (cutoff:3.500A) Processing helix chain 'G' and resid 1009 through 1014 Processing helix chain 'G' and resid 1016 through 1021 Processing helix chain 'G' and resid 1025 through 1042 removed outlier: 4.026A pdb=" N LEU G1031 " --> pdb=" O PRO G1027 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL G1040 " --> pdb=" O GLN G1036 " (cutoff:3.500A) Processing helix chain 'G' and resid 1047 through 1058 removed outlier: 3.649A pdb=" N ILE G1058 " --> pdb=" O GLU G1054 " (cutoff:3.500A) Processing helix chain 'G' and resid 1067 through 1069 No H-bonds generated for 'chain 'G' and resid 1067 through 1069' Processing helix chain 'G' and resid 1070 through 1081 removed outlier: 4.878A pdb=" N GLU G1076 " --> pdb=" O GLU G1072 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU G1077 " --> pdb=" O LYS G1073 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU G1078 " --> pdb=" O CYS G1074 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA G1079 " --> pdb=" O ALA G1075 " (cutoff:3.500A) Processing helix chain 'G' and resid 1087 through 1095 Processing helix chain 'G' and resid 1106 through 1122 removed outlier: 3.807A pdb=" N ARG G1114 " --> pdb=" O ASP G1110 " (cutoff:3.500A) Processing helix chain 'G' and resid 1125 through 1135 removed outlier: 3.728A pdb=" N GLN G1131 " --> pdb=" O GLU G1127 " (cutoff:3.500A) Processing helix chain 'G' and resid 1140 through 1157 removed outlier: 4.165A pdb=" N LYS G1144 " --> pdb=" O GLU G1140 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU G1149 " --> pdb=" O GLU G1145 " (cutoff:3.500A) Processing helix chain 'H' and resid 2004 through 2014 removed outlier: 4.538A pdb=" N ASP H2012 " --> pdb=" O LYS H2008 " (cutoff:3.500A) Processing helix chain 'H' and resid 2014 through 2026 removed outlier: 3.861A pdb=" N TYR H2020 " --> pdb=" O ALA H2016 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE H2025 " --> pdb=" O TYR H2021 " (cutoff:3.500A) Processing helix chain 'H' and resid 2032 through 2039 removed outlier: 6.535A pdb=" N SER H2037 " --> pdb=" O ASN H2034 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ILE H2039 " --> pdb=" O ARG H2036 " (cutoff:3.500A) Processing helix chain 'H' and resid 2041 through 2050 Processing helix chain 'H' and resid 2063 through 2081 removed outlier: 3.542A pdb=" N VAL H2071 " --> pdb=" O VAL H2067 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA H2079 " --> pdb=" O ILE H2075 " (cutoff:3.500A) Processing helix chain 'H' and resid 2089 through 2096 Processing helix chain 'H' and resid 2097 through 2099 No H-bonds generated for 'chain 'H' and resid 2097 through 2099' Processing helix chain 'H' and resid 2107 through 2115 removed outlier: 4.800A pdb=" N ARG H2113 " --> pdb=" O ASN H2109 " (cutoff:3.500A) Processing helix chain 'H' and resid 2115 through 2120 removed outlier: 3.805A pdb=" N TYR H2119 " --> pdb=" O PHE H2115 " (cutoff:3.500A) Processing helix chain 'H' and resid 2128 through 2140 removed outlier: 4.198A pdb=" N PHE H2133 " --> pdb=" O THR H2129 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N GLN H2134 " --> pdb=" O GLU H2130 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU H2135 " --> pdb=" O PHE H2131 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU H2136 " --> pdb=" O PHE H2132 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ALA H2138 " --> pdb=" O GLN H2134 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU H2139 " --> pdb=" O LEU H2135 " (cutoff:3.500A) Processing helix chain 'H' and resid 2145 through 2165 removed outlier: 4.270A pdb=" N ALA H2149 " --> pdb=" O THR H2145 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLN H2150 " --> pdb=" O ASP H2146 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LYS H2151 " --> pdb=" O ASP H2147 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ASN H2159 " --> pdb=" O GLY H2155 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLU H2161 " --> pdb=" O LEU H2157 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLU H2162 " --> pdb=" O ASN H2158 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL H2163 " --> pdb=" O ASN H2159 " (cutoff:3.500A) Processing helix chain 'H' and resid 2313 through 2317 Processing helix chain 'H' and resid 2559 through 2571 removed outlier: 3.761A pdb=" N GLU H2563 " --> pdb=" O LEU H2559 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N GLY H2566 " --> pdb=" O LYS H2562 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LYS H2567 " --> pdb=" O GLU H2563 " (cutoff:3.500A) Processing helix chain 'H' and resid 2571 through 2576 removed outlier: 3.626A pdb=" N VAL H2575 " --> pdb=" O SER H2571 " (cutoff:3.500A) Processing helix chain 'H' and resid 2577 through 2582 Processing helix chain 'H' and resid 2587 through 2591 Processing helix chain 'H' and resid 2604 through 2612 removed outlier: 3.538A pdb=" N TRP H2608 " --> pdb=" O GLY H2604 " (cutoff:3.500A) Processing helix chain 'H' and resid 2612 through 2625 removed outlier: 4.002A pdb=" N VAL H2618 " --> pdb=" O MET H2614 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N SER H2619 " --> pdb=" O PRO H2615 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL H2624 " --> pdb=" O TRP H2620 " (cutoff:3.500A) Processing helix chain 'H' and resid 2627 through 2636 Processing helix chain 'H' and resid 2648 through 2654 Processing helix chain 'H' and resid 2660 through 2664 Processing helix chain 'H' and resid 2670 through 2674 removed outlier: 3.819A pdb=" N LEU H2673 " --> pdb=" O GLY H2670 " (cutoff:3.500A) Processing helix chain 'H' and resid 2678 through 2683 Processing helix chain 'H' and resid 2686 through 2711 removed outlier: 4.205A pdb=" N TYR H2690 " --> pdb=" O ASP H2686 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE H2703 " --> pdb=" O THR H2699 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET H2708 " --> pdb=" O ASP H2704 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU H2709 " --> pdb=" O GLN H2705 " (cutoff:3.500A) Processing helix chain 'H' and resid 2714 through 2719 Processing helix chain 'H' and resid 2721 through 2732 removed outlier: 4.092A pdb=" N THR H2727 " --> pdb=" O LEU H2723 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER H2730 " --> pdb=" O SER H2726 " (cutoff:3.500A) Processing helix chain 'H' and resid 2796 through 2814 Processing helix chain 'H' and resid 2861 through 2902 removed outlier: 3.783A pdb=" N MET H2865 " --> pdb=" O ARG H2861 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG H2868 " --> pdb=" O PRO H2864 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS H2870 " --> pdb=" O LEU H2866 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N SER H2871 " --> pdb=" O ASN H2867 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLY H2872 " --> pdb=" O ARG H2868 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N PHE H2895 " --> pdb=" O ASP H2891 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N MET H2900 " --> pdb=" O ASP H2896 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE H2901 " --> pdb=" O ALA H2897 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N GLN H2902 " --> pdb=" O TYR H2898 " (cutoff:3.500A) Processing helix chain 'H' and resid 2903 through 2915 removed outlier: 3.555A pdb=" N ARG H2908 " --> pdb=" O GLY H2904 " (cutoff:3.500A) Processing helix chain 'H' and resid 2915 through 2941 removed outlier: 3.971A pdb=" N ASP H2919 " --> pdb=" O GLN H2915 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLN H2933 " --> pdb=" O GLN H2929 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N SER H2934 " --> pdb=" O VAL H2930 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ALA H2935 " --> pdb=" O SER H2931 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG H2938 " --> pdb=" O SER H2934 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N HIS H2941 " --> pdb=" O ASP H2937 " (cutoff:3.500A) Processing helix chain 'H' and resid 2942 through 2947 Processing helix chain 'H' and resid 2951 through 2963 removed outlier: 3.521A pdb=" N LYS H2956 " --> pdb=" O SER H2952 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE H2958 " --> pdb=" O GLU H2954 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLN H2961 " --> pdb=" O VAL H2957 " (cutoff:3.500A) Processing helix chain 'H' and resid 2964 through 2969 removed outlier: 3.854A pdb=" N LEU H2968 " --> pdb=" O ALA H2965 " (cutoff:3.500A) Processing helix chain 'H' and resid 2972 through 2981 removed outlier: 3.961A pdb=" N THR H2976 " --> pdb=" O GLN H2972 " (cutoff:3.500A) Processing helix chain 'H' and resid 2998 through 3086 removed outlier: 3.831A pdb=" N ALA H3005 " --> pdb=" O LEU H3001 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU H3006 " --> pdb=" O ASN H3002 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS H3011 " --> pdb=" O ILE H3007 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N TYR H3012 " --> pdb=" O ILE H3008 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N GLN H3013 " --> pdb=" O MET H3009 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA H3014 " --> pdb=" O ILE H3010 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLU H3020 " --> pdb=" O SER H3016 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG H3029 " --> pdb=" O SER H3025 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ARG H3032 " --> pdb=" O TYR H3028 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLN H3033 " --> pdb=" O ARG H3029 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU H3034 " --> pdb=" O ARG H3030 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N TRP H3035 " --> pdb=" O ARG H3031 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU H3050 " --> pdb=" O VAL H3046 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLN H3051 " --> pdb=" O ASN H3047 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN H3052 " --> pdb=" O SER H3048 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN H3056 " --> pdb=" O GLN H3052 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ASN H3057 " --> pdb=" O ILE H3053 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N MET H3058 " --> pdb=" O ASN H3054 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLN H3059 " --> pdb=" O LEU H3055 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N GLN H3069 " --> pdb=" O LYS H3065 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N VAL H3070 " --> pdb=" O ARG H3066 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLU H3071 " --> pdb=" O LEU H3067 " (cutoff:3.500A) Processing helix chain 'H' and resid 3090 through 3127 removed outlier: 4.240A pdb=" N TYR H3094 " --> pdb=" O ASN H3090 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N SER H3103 " --> pdb=" O SER H3099 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU H3104 " --> pdb=" O GLN H3100 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU H3106 " --> pdb=" O SER H3102 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ALA H3111 " --> pdb=" O GLN H3107 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU H3113 " --> pdb=" O TYR H3109 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER H3114 " --> pdb=" O ASP H3110 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LEU H3115 " --> pdb=" O ALA H3111 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N CYS H3116 " --> pdb=" O VAL H3112 " (cutoff:3.500A) Processing helix chain 'H' and resid 3150 through 3167 removed outlier: 3.664A pdb=" N LYS H3154 " --> pdb=" O GLY H3150 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG H3162 " --> pdb=" O MET H3158 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL H3163 " --> pdb=" O ARG H3159 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N TYR H3164 " --> pdb=" O MET H3160 " (cutoff:3.500A) Processing helix chain 'H' and resid 3180 through 3185 Processing helix chain 'H' and resid 3186 through 3196 removed outlier: 4.829A pdb=" N ASN H3193 " --> pdb=" O PRO H3189 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N LYS H3194 " --> pdb=" O ALA H3190 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU H3195 " --> pdb=" O GLU H3191 " (cutoff:3.500A) Processing helix chain 'H' and resid 3206 through 3211 Processing helix chain 'H' and resid 3290 through 3294 Processing helix chain 'H' and resid 3321 through 3327 Processing helix chain 'I' and resid 108 through 113 Processing helix chain 'I' and resid 133 through 137 removed outlier: 3.901A pdb=" N VAL I 136 " --> pdb=" O ALA I 133 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N CYS I 137 " --> pdb=" O THR I 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 133 through 137' Processing helix chain 'I' and resid 183 through 188 Processing helix chain 'I' and resid 189 through 193 removed outlier: 4.527A pdb=" N TYR I 193 " --> pdb=" O PRO I 190 " (cutoff:3.500A) Processing helix chain 'I' and resid 212 through 228 Proline residue: I 226 - end of helix Processing helix chain 'I' and resid 242 through 248 Processing helix chain 'I' and resid 256 through 260 Processing helix chain 'I' and resid 269 through 273 Processing helix chain 'I' and resid 274 through 279 removed outlier: 7.415A pdb=" N ALA I 279 " --> pdb=" O ASN I 276 " (cutoff:3.500A) Processing helix chain 'I' and resid 280 through 296 removed outlier: 3.935A pdb=" N ARG I 286 " --> pdb=" O LEU I 282 " (cutoff:3.500A) Processing helix chain 'I' and resid 313 through 318 Processing helix chain 'I' and resid 320 through 338 removed outlier: 4.407A pdb=" N VAL I 326 " --> pdb=" O ASP I 322 " (cutoff:3.500A) Processing helix chain 'I' and resid 364 through 385 removed outlier: 4.490A pdb=" N VAL I 370 " --> pdb=" O GLY I 366 " (cutoff:3.500A) Processing helix chain 'I' and resid 399 through 406 removed outlier: 3.819A pdb=" N LYS I 404 " --> pdb=" O LYS I 400 " (cutoff:3.500A) Processing helix chain 'I' and resid 407 through 415 removed outlier: 5.205A pdb=" N ALA I 413 " --> pdb=" O ASP I 409 " (cutoff:3.500A) Processing helix chain 'I' and resid 456 through 465 removed outlier: 4.399A pdb=" N ALA I 460 " --> pdb=" O SER I 456 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ILE I 461 " --> pdb=" O ALA I 457 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP I 462 " --> pdb=" O GLU I 458 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR I 463 " --> pdb=" O ALA I 459 " (cutoff:3.500A) Processing helix chain 'I' and resid 512 through 518 Processing helix chain 'I' and resid 560 through 574 removed outlier: 3.789A pdb=" N GLU I 569 " --> pdb=" O LYS I 565 " (cutoff:3.500A) Processing helix chain 'I' and resid 583 through 587 removed outlier: 4.228A pdb=" N ASP I 587 " --> pdb=" O GLY I 584 " (cutoff:3.500A) Processing helix chain 'I' and resid 591 through 600 Processing helix chain 'I' and resid 612 through 616 Processing helix chain 'I' and resid 626 through 632 Processing helix chain 'J' and resid 46 through 51 Processing helix chain 'J' and resid 60 through 67 Processing helix chain 'J' and resid 68 through 75 removed outlier: 4.048A pdb=" N ARG J 75 " --> pdb=" O ARG J 71 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 Processing helix chain 'J' and resid 87 through 95 removed outlier: 3.677A pdb=" N VAL J 92 " --> pdb=" O PHE J 88 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N SER J 93 " --> pdb=" O ASP J 89 " (cutoff:3.500A) Processing helix chain 'J' and resid 158 through 172 removed outlier: 3.702A pdb=" N LEU J 166 " --> pdb=" O TYR J 162 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N PHE J 169 " --> pdb=" O ASP J 165 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER J 172 " --> pdb=" O LYS J 168 " (cutoff:3.500A) Processing helix chain 'J' and resid 180 through 188 Processing helix chain 'J' and resid 197 through 203 removed outlier: 3.783A pdb=" N LEU J 201 " --> pdb=" O ASN J 198 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N TYR J 202 " --> pdb=" O ASP J 199 " (cutoff:3.500A) Processing helix chain 'J' and resid 211 through 220 removed outlier: 4.703A pdb=" N SER J 218 " --> pdb=" O VAL J 214 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 226 Processing helix chain 'J' and resid 234 through 239 Processing helix chain 'J' and resid 250 through 263 removed outlier: 3.851A pdb=" N GLN J 254 " --> pdb=" O LEU J 250 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ASN J 256 " --> pdb=" O THR J 252 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LYS J 257 " --> pdb=" O GLN J 253 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLY J 260 " --> pdb=" O ASN J 256 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ASN J 263 " --> pdb=" O LEU J 259 " (cutoff:3.500A) Processing helix chain 'J' and resid 266 through 273 removed outlier: 3.911A pdb=" N VAL J 269 " --> pdb=" O LEU J 266 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ILE J 270 " --> pdb=" O GLY J 267 " (cutoff:3.500A) Processing helix chain 'J' and resid 282 through 295 removed outlier: 4.331A pdb=" N TYR J 286 " --> pdb=" O THR J 282 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU J 291 " --> pdb=" O ASN J 287 " (cutoff:3.500A) Processing helix chain 'J' and resid 298 through 304 Processing helix chain 'J' and resid 585 through 596 removed outlier: 4.920A pdb=" N LEU J 590 " --> pdb=" O ARG J 586 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N PHE J 593 " --> pdb=" O ARG J 589 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE J 594 " --> pdb=" O LEU J 590 " (cutoff:3.500A) Processing helix chain 'J' and resid 597 through 600 Processing helix chain 'J' and resid 605 through 618 removed outlier: 3.985A pdb=" N LEU J 609 " --> pdb=" O HIS J 605 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N SER J 613 " --> pdb=" O LEU J 609 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N VAL J 614 " --> pdb=" O LEU J 610 " (cutoff:3.500A) Processing helix chain 'J' and resid 622 through 626 Processing helix chain 'J' and resid 627 through 632 removed outlier: 3.734A pdb=" N LEU J 631 " --> pdb=" O THR J 627 " (cutoff:3.500A) Processing helix chain 'J' and resid 632 through 645 removed outlier: 4.066A pdb=" N LEU J 636 " --> pdb=" O LYS J 632 " (cutoff:3.500A) Processing helix chain 'J' and resid 647 through 655 Processing helix chain 'J' and resid 702 through 709 Processing helix chain 'J' and resid 710 through 712 No H-bonds generated for 'chain 'J' and resid 710 through 712' Processing helix chain 'J' and resid 714 through 720 removed outlier: 4.063A pdb=" N GLN J 719 " --> pdb=" O VAL J 716 " (cutoff:3.500A) Processing helix chain 'J' and resid 721 through 726 removed outlier: 3.931A pdb=" N GLN J 726 " --> pdb=" O ALA J 722 " (cutoff:3.500A) Processing helix chain 'J' and resid 733 through 738 removed outlier: 4.392A pdb=" N VAL J 737 " --> pdb=" O GLY J 734 " (cutoff:3.500A) Processing helix chain 'J' and resid 739 through 752 removed outlier: 4.025A pdb=" N SER J 745 " --> pdb=" O GLU J 741 " (cutoff:3.500A) Processing helix chain 'J' and resid 753 through 757 Processing helix chain 'J' and resid 759 through 772 removed outlier: 3.597A pdb=" N ILE J 765 " --> pdb=" O GLU J 761 " (cutoff:3.500A) Processing helix chain 'J' and resid 785 through 789 Processing helix chain 'J' and resid 792 through 810 removed outlier: 3.503A pdb=" N ILE J 796 " --> pdb=" O ASP J 792 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE J 797 " --> pdb=" O PHE J 793 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N LEU J 798 " --> pdb=" O LEU J 794 " (cutoff:3.500A) Processing helix chain 'J' and resid 813 through 821 Processing helix chain 'J' and resid 832 through 847 Processing helix chain 'J' and resid 864 through 870 removed outlier: 4.347A pdb=" N THR J 868 " --> pdb=" O ALA J 864 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU J 869 " --> pdb=" O ASP J 865 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU J 870 " --> pdb=" O TRP J 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 864 through 870' Processing helix chain 'J' and resid 893 through 904 removed outlier: 3.837A pdb=" N LEU J 897 " --> pdb=" O ASP J 893 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ILE J 904 " --> pdb=" O LYS J 900 " (cutoff:3.500A) Processing helix chain 'J' and resid 910 through 919 removed outlier: 3.856A pdb=" N SER J 914 " --> pdb=" O ASN J 910 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE J 916 " --> pdb=" O THR J 912 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL J 917 " --> pdb=" O LEU J 913 " (cutoff:3.500A) Processing helix chain 'J' and resid 920 through 940 removed outlier: 3.608A pdb=" N GLN J 927 " --> pdb=" O ALA J 923 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N LEU J 930 " --> pdb=" O ALA J 926 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LEU J 931 " --> pdb=" O GLN J 927 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER J 936 " --> pdb=" O SER J 932 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ALA J 937 " --> pdb=" O GLN J 933 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU J 938 " --> pdb=" O THR J 934 " (cutoff:3.500A) Processing helix chain 'J' and resid 945 through 953 Processing helix chain 'J' and resid 956 through 966 removed outlier: 3.749A pdb=" N GLN J 963 " --> pdb=" O SER J 959 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N VAL J 964 " --> pdb=" O VAL J 960 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU J 965 " --> pdb=" O LEU J 961 " (cutoff:3.500A) Processing helix chain 'J' and resid 976 through 992 removed outlier: 4.397A pdb=" N LEU J 982 " --> pdb=" O LYS J 978 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR J 984 " --> pdb=" O SER J 980 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU J 987 " --> pdb=" O THR J 983 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ILE J 988 " --> pdb=" O TYR J 984 " (cutoff:3.500A) Processing helix chain 'J' and resid 999 through 1009 removed outlier: 3.910A pdb=" N ILE J1003 " --> pdb=" O ASN J 999 " (cutoff:3.500A) Processing helix chain 'J' and resid 1009 through 1014 Processing helix chain 'J' and resid 1016 through 1021 Processing helix chain 'J' and resid 1025 through 1042 removed outlier: 4.026A pdb=" N LEU J1031 " --> pdb=" O PRO J1027 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL J1040 " --> pdb=" O GLN J1036 " (cutoff:3.500A) Processing helix chain 'J' and resid 1047 through 1058 removed outlier: 3.649A pdb=" N ILE J1058 " --> pdb=" O GLU J1054 " (cutoff:3.500A) Processing helix chain 'J' and resid 1067 through 1069 No H-bonds generated for 'chain 'J' and resid 1067 through 1069' Processing helix chain 'J' and resid 1070 through 1081 removed outlier: 4.878A pdb=" N GLU J1076 " --> pdb=" O GLU J1072 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU J1077 " --> pdb=" O LYS J1073 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU J1078 " --> pdb=" O CYS J1074 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA J1079 " --> pdb=" O ALA J1075 " (cutoff:3.500A) Processing helix chain 'J' and resid 1087 through 1095 Processing helix chain 'J' and resid 1106 through 1122 removed outlier: 3.807A pdb=" N ARG J1114 " --> pdb=" O ASP J1110 " (cutoff:3.500A) Processing helix chain 'J' and resid 1125 through 1135 removed outlier: 3.728A pdb=" N GLN J1131 " --> pdb=" O GLU J1127 " (cutoff:3.500A) Processing helix chain 'J' and resid 1140 through 1157 removed outlier: 4.165A pdb=" N LYS J1144 " --> pdb=" O GLU J1140 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU J1149 " --> pdb=" O GLU J1145 " (cutoff:3.500A) Processing helix chain 'K' and resid 2004 through 2014 removed outlier: 4.539A pdb=" N ASP K2012 " --> pdb=" O LYS K2008 " (cutoff:3.500A) Processing helix chain 'K' and resid 2014 through 2026 removed outlier: 3.862A pdb=" N TYR K2020 " --> pdb=" O ALA K2016 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE K2025 " --> pdb=" O TYR K2021 " (cutoff:3.500A) Processing helix chain 'K' and resid 2032 through 2039 removed outlier: 6.535A pdb=" N SER K2037 " --> pdb=" O ASN K2034 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ILE K2039 " --> pdb=" O ARG K2036 " (cutoff:3.500A) Processing helix chain 'K' and resid 2041 through 2050 Processing helix chain 'K' and resid 2063 through 2081 removed outlier: 3.543A pdb=" N VAL K2071 " --> pdb=" O VAL K2067 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA K2079 " --> pdb=" O ILE K2075 " (cutoff:3.500A) Processing helix chain 'K' and resid 2089 through 2096 Processing helix chain 'K' and resid 2097 through 2099 No H-bonds generated for 'chain 'K' and resid 2097 through 2099' Processing helix chain 'K' and resid 2107 through 2115 removed outlier: 4.800A pdb=" N ARG K2113 " --> pdb=" O ASN K2109 " (cutoff:3.500A) Processing helix chain 'K' and resid 2115 through 2120 removed outlier: 3.805A pdb=" N TYR K2119 " --> pdb=" O PHE K2115 " (cutoff:3.500A) Processing helix chain 'K' and resid 2128 through 2140 removed outlier: 4.198A pdb=" N PHE K2133 " --> pdb=" O THR K2129 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N GLN K2134 " --> pdb=" O GLU K2130 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU K2135 " --> pdb=" O PHE K2131 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU K2136 " --> pdb=" O PHE K2132 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ALA K2138 " --> pdb=" O GLN K2134 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU K2139 " --> pdb=" O LEU K2135 " (cutoff:3.500A) Processing helix chain 'K' and resid 2145 through 2165 removed outlier: 4.269A pdb=" N ALA K2149 " --> pdb=" O THR K2145 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLN K2150 " --> pdb=" O ASP K2146 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS K2151 " --> pdb=" O ASP K2147 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ASN K2159 " --> pdb=" O GLY K2155 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLU K2161 " --> pdb=" O LEU K2157 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLU K2162 " --> pdb=" O ASN K2158 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL K2163 " --> pdb=" O ASN K2159 " (cutoff:3.500A) Processing helix chain 'K' and resid 2313 through 2317 Processing helix chain 'K' and resid 2559 through 2571 removed outlier: 3.761A pdb=" N GLU K2563 " --> pdb=" O LEU K2559 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N GLY K2566 " --> pdb=" O LYS K2562 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LYS K2567 " --> pdb=" O GLU K2563 " (cutoff:3.500A) Processing helix chain 'K' and resid 2571 through 2576 removed outlier: 3.626A pdb=" N VAL K2575 " --> pdb=" O SER K2571 " (cutoff:3.500A) Processing helix chain 'K' and resid 2577 through 2582 Processing helix chain 'K' and resid 2587 through 2591 Processing helix chain 'K' and resid 2604 through 2612 removed outlier: 3.537A pdb=" N TRP K2608 " --> pdb=" O GLY K2604 " (cutoff:3.500A) Processing helix chain 'K' and resid 2612 through 2625 removed outlier: 4.002A pdb=" N VAL K2618 " --> pdb=" O MET K2614 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N SER K2619 " --> pdb=" O PRO K2615 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL K2624 " --> pdb=" O TRP K2620 " (cutoff:3.500A) Processing helix chain 'K' and resid 2627 through 2636 Processing helix chain 'K' and resid 2648 through 2654 Processing helix chain 'K' and resid 2660 through 2664 Processing helix chain 'K' and resid 2670 through 2674 removed outlier: 3.819A pdb=" N LEU K2673 " --> pdb=" O GLY K2670 " (cutoff:3.500A) Processing helix chain 'K' and resid 2678 through 2683 Processing helix chain 'K' and resid 2686 through 2711 removed outlier: 4.204A pdb=" N TYR K2690 " --> pdb=" O ASP K2686 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ILE K2703 " --> pdb=" O THR K2699 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET K2708 " --> pdb=" O ASP K2704 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU K2709 " --> pdb=" O GLN K2705 " (cutoff:3.500A) Processing helix chain 'K' and resid 2714 through 2719 Processing helix chain 'K' and resid 2721 through 2732 removed outlier: 4.092A pdb=" N THR K2727 " --> pdb=" O LEU K2723 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER K2730 " --> pdb=" O SER K2726 " (cutoff:3.500A) Processing helix chain 'K' and resid 2796 through 2814 Processing helix chain 'K' and resid 2861 through 2902 removed outlier: 3.783A pdb=" N MET K2865 " --> pdb=" O ARG K2861 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG K2868 " --> pdb=" O PRO K2864 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS K2870 " --> pdb=" O LEU K2866 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N SER K2871 " --> pdb=" O ASN K2867 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLY K2872 " --> pdb=" O ARG K2868 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N PHE K2895 " --> pdb=" O ASP K2891 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N MET K2900 " --> pdb=" O ASP K2896 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE K2901 " --> pdb=" O ALA K2897 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLN K2902 " --> pdb=" O TYR K2898 " (cutoff:3.500A) Processing helix chain 'K' and resid 2903 through 2915 removed outlier: 3.555A pdb=" N ARG K2908 " --> pdb=" O GLY K2904 " (cutoff:3.500A) Processing helix chain 'K' and resid 2915 through 2941 removed outlier: 3.971A pdb=" N ASP K2919 " --> pdb=" O GLN K2915 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLN K2933 " --> pdb=" O GLN K2929 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N SER K2934 " --> pdb=" O VAL K2930 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ALA K2935 " --> pdb=" O SER K2931 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG K2938 " --> pdb=" O SER K2934 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N HIS K2941 " --> pdb=" O ASP K2937 " (cutoff:3.500A) Processing helix chain 'K' and resid 2942 through 2947 Processing helix chain 'K' and resid 2951 through 2963 removed outlier: 3.521A pdb=" N LYS K2956 " --> pdb=" O SER K2952 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ILE K2958 " --> pdb=" O GLU K2954 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLN K2961 " --> pdb=" O VAL K2957 " (cutoff:3.500A) Processing helix chain 'K' and resid 2964 through 2969 removed outlier: 3.855A pdb=" N LEU K2968 " --> pdb=" O ALA K2965 " (cutoff:3.500A) Processing helix chain 'K' and resid 2972 through 2981 removed outlier: 3.961A pdb=" N THR K2976 " --> pdb=" O GLN K2972 " (cutoff:3.500A) Processing helix chain 'K' and resid 2998 through 3086 removed outlier: 3.831A pdb=" N ALA K3005 " --> pdb=" O LEU K3001 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU K3006 " --> pdb=" O ASN K3002 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS K3011 " --> pdb=" O ILE K3007 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N TYR K3012 " --> pdb=" O ILE K3008 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLN K3013 " --> pdb=" O MET K3009 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA K3014 " --> pdb=" O ILE K3010 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU K3020 " --> pdb=" O SER K3016 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ARG K3029 " --> pdb=" O SER K3025 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ARG K3032 " --> pdb=" O TYR K3028 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N GLN K3033 " --> pdb=" O ARG K3029 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU K3034 " --> pdb=" O ARG K3030 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N TRP K3035 " --> pdb=" O ARG K3031 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU K3050 " --> pdb=" O VAL K3046 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N GLN K3051 " --> pdb=" O ASN K3047 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN K3052 " --> pdb=" O SER K3048 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN K3056 " --> pdb=" O GLN K3052 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ASN K3057 " --> pdb=" O ILE K3053 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N MET K3058 " --> pdb=" O ASN K3054 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLN K3059 " --> pdb=" O LEU K3055 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N GLN K3069 " --> pdb=" O LYS K3065 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N VAL K3070 " --> pdb=" O ARG K3066 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU K3071 " --> pdb=" O LEU K3067 " (cutoff:3.500A) Processing helix chain 'K' and resid 3090 through 3127 removed outlier: 4.240A pdb=" N TYR K3094 " --> pdb=" O ASN K3090 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N SER K3103 " --> pdb=" O SER K3099 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU K3104 " --> pdb=" O GLN K3100 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU K3106 " --> pdb=" O SER K3102 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ALA K3111 " --> pdb=" O GLN K3107 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LEU K3113 " --> pdb=" O TYR K3109 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER K3114 " --> pdb=" O ASP K3110 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LEU K3115 " --> pdb=" O ALA K3111 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N CYS K3116 " --> pdb=" O VAL K3112 " (cutoff:3.500A) Processing helix chain 'K' and resid 3150 through 3167 removed outlier: 3.664A pdb=" N LYS K3154 " --> pdb=" O GLY K3150 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG K3162 " --> pdb=" O MET K3158 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL K3163 " --> pdb=" O ARG K3159 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N TYR K3164 " --> pdb=" O MET K3160 " (cutoff:3.500A) Processing helix chain 'K' and resid 3180 through 3185 Processing helix chain 'K' and resid 3186 through 3196 removed outlier: 4.829A pdb=" N ASN K3193 " --> pdb=" O PRO K3189 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LYS K3194 " --> pdb=" O ALA K3190 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU K3195 " --> pdb=" O GLU K3191 " (cutoff:3.500A) Processing helix chain 'K' and resid 3206 through 3211 Processing helix chain 'K' and resid 3290 through 3294 Processing helix chain 'K' and resid 3321 through 3327 Processing helix chain 'L' and resid 108 through 113 Processing helix chain 'L' and resid 133 through 137 removed outlier: 3.901A pdb=" N VAL L 136 " --> pdb=" O ALA L 133 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N CYS L 137 " --> pdb=" O THR L 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 133 through 137' Processing helix chain 'L' and resid 183 through 188 Processing helix chain 'L' and resid 189 through 193 removed outlier: 4.526A pdb=" N TYR L 193 " --> pdb=" O PRO L 190 " (cutoff:3.500A) Processing helix chain 'L' and resid 212 through 228 Proline residue: L 226 - end of helix Processing helix chain 'L' and resid 242 through 248 Processing helix chain 'L' and resid 256 through 260 Processing helix chain 'L' and resid 269 through 273 Processing helix chain 'L' and resid 274 through 279 removed outlier: 7.415A pdb=" N ALA L 279 " --> pdb=" O ASN L 276 " (cutoff:3.500A) Processing helix chain 'L' and resid 280 through 296 removed outlier: 3.935A pdb=" N ARG L 286 " --> pdb=" O LEU L 282 " (cutoff:3.500A) Processing helix chain 'L' and resid 313 through 318 Processing helix chain 'L' and resid 320 through 338 removed outlier: 4.407A pdb=" N VAL L 326 " --> pdb=" O ASP L 322 " (cutoff:3.500A) Processing helix chain 'L' and resid 364 through 385 removed outlier: 4.489A pdb=" N VAL L 370 " --> pdb=" O GLY L 366 " (cutoff:3.500A) Processing helix chain 'L' and resid 399 through 406 removed outlier: 3.819A pdb=" N LYS L 404 " --> pdb=" O LYS L 400 " (cutoff:3.500A) Processing helix chain 'L' and resid 407 through 415 removed outlier: 5.205A pdb=" N ALA L 413 " --> pdb=" O ASP L 409 " (cutoff:3.500A) Processing helix chain 'L' and resid 456 through 465 removed outlier: 4.398A pdb=" N ALA L 460 " --> pdb=" O SER L 456 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ILE L 461 " --> pdb=" O ALA L 457 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP L 462 " --> pdb=" O GLU L 458 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N TYR L 463 " --> pdb=" O ALA L 459 " (cutoff:3.500A) Processing helix chain 'L' and resid 512 through 518 Processing helix chain 'L' and resid 560 through 574 removed outlier: 3.789A pdb=" N GLU L 569 " --> pdb=" O LYS L 565 " (cutoff:3.500A) Processing helix chain 'L' and resid 583 through 587 removed outlier: 4.227A pdb=" N ASP L 587 " --> pdb=" O GLY L 584 " (cutoff:3.500A) Processing helix chain 'L' and resid 591 through 600 Processing helix chain 'L' and resid 612 through 616 Processing helix chain 'L' and resid 626 through 632 Processing helix chain 'M' and resid 46 through 51 Processing helix chain 'M' and resid 60 through 67 Processing helix chain 'M' and resid 68 through 75 removed outlier: 4.047A pdb=" N ARG M 75 " --> pdb=" O ARG M 71 " (cutoff:3.500A) Processing helix chain 'M' and resid 77 through 82 Processing helix chain 'M' and resid 87 through 95 removed outlier: 3.677A pdb=" N VAL M 92 " --> pdb=" O PHE M 88 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N SER M 93 " --> pdb=" O ASP M 89 " (cutoff:3.500A) Processing helix chain 'M' and resid 158 through 172 removed outlier: 3.702A pdb=" N LEU M 166 " --> pdb=" O TYR M 162 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N PHE M 169 " --> pdb=" O ASP M 165 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER M 172 " --> pdb=" O LYS M 168 " (cutoff:3.500A) Processing helix chain 'M' and resid 180 through 188 Processing helix chain 'M' and resid 197 through 203 removed outlier: 3.783A pdb=" N LEU M 201 " --> pdb=" O ASN M 198 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N TYR M 202 " --> pdb=" O ASP M 199 " (cutoff:3.500A) Processing helix chain 'M' and resid 211 through 220 removed outlier: 4.703A pdb=" N SER M 218 " --> pdb=" O VAL M 214 " (cutoff:3.500A) Processing helix chain 'M' and resid 221 through 226 Processing helix chain 'M' and resid 234 through 239 Processing helix chain 'M' and resid 250 through 263 removed outlier: 3.851A pdb=" N GLN M 254 " --> pdb=" O LEU M 250 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ASN M 256 " --> pdb=" O THR M 252 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LYS M 257 " --> pdb=" O GLN M 253 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N GLY M 260 " --> pdb=" O ASN M 256 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ASN M 263 " --> pdb=" O LEU M 259 " (cutoff:3.500A) Processing helix chain 'M' and resid 266 through 273 removed outlier: 3.910A pdb=" N VAL M 269 " --> pdb=" O LEU M 266 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ILE M 270 " --> pdb=" O GLY M 267 " (cutoff:3.500A) Processing helix chain 'M' and resid 282 through 295 removed outlier: 4.331A pdb=" N TYR M 286 " --> pdb=" O THR M 282 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU M 291 " --> pdb=" O ASN M 287 " (cutoff:3.500A) Processing helix chain 'M' and resid 298 through 304 Processing helix chain 'M' and resid 585 through 596 removed outlier: 4.919A pdb=" N LEU M 590 " --> pdb=" O ARG M 586 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N PHE M 593 " --> pdb=" O ARG M 589 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ILE M 594 " --> pdb=" O LEU M 590 " (cutoff:3.500A) Processing helix chain 'M' and resid 597 through 600 Processing helix chain 'M' and resid 605 through 618 removed outlier: 3.984A pdb=" N LEU M 609 " --> pdb=" O HIS M 605 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N SER M 613 " --> pdb=" O LEU M 609 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N VAL M 614 " --> pdb=" O LEU M 610 " (cutoff:3.500A) Processing helix chain 'M' and resid 622 through 626 Processing helix chain 'M' and resid 627 through 632 removed outlier: 3.734A pdb=" N LEU M 631 " --> pdb=" O THR M 627 " (cutoff:3.500A) Processing helix chain 'M' and resid 632 through 645 removed outlier: 4.065A pdb=" N LEU M 636 " --> pdb=" O LYS M 632 " (cutoff:3.500A) Processing helix chain 'M' and resid 647 through 655 Processing helix chain 'M' and resid 702 through 709 Processing helix chain 'M' and resid 710 through 712 No H-bonds generated for 'chain 'M' and resid 710 through 712' Processing helix chain 'M' and resid 714 through 720 removed outlier: 4.064A pdb=" N GLN M 719 " --> pdb=" O VAL M 716 " (cutoff:3.500A) Processing helix chain 'M' and resid 721 through 726 removed outlier: 3.932A pdb=" N GLN M 726 " --> pdb=" O ALA M 722 " (cutoff:3.500A) Processing helix chain 'M' and resid 733 through 738 removed outlier: 4.393A pdb=" N VAL M 737 " --> pdb=" O GLY M 734 " (cutoff:3.500A) Processing helix chain 'M' and resid 739 through 752 removed outlier: 4.025A pdb=" N SER M 745 " --> pdb=" O GLU M 741 " (cutoff:3.500A) Processing helix chain 'M' and resid 753 through 757 Processing helix chain 'M' and resid 759 through 772 removed outlier: 3.597A pdb=" N ILE M 765 " --> pdb=" O GLU M 761 " (cutoff:3.500A) Processing helix chain 'M' and resid 785 through 789 Processing helix chain 'M' and resid 792 through 810 removed outlier: 3.503A pdb=" N ILE M 796 " --> pdb=" O ASP M 792 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE M 797 " --> pdb=" O PHE M 793 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU M 798 " --> pdb=" O LEU M 794 " (cutoff:3.500A) Processing helix chain 'M' and resid 813 through 821 Processing helix chain 'M' and resid 832 through 847 Processing helix chain 'M' and resid 864 through 870 removed outlier: 4.347A pdb=" N THR M 868 " --> pdb=" O ALA M 864 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU M 869 " --> pdb=" O ASP M 865 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU M 870 " --> pdb=" O TRP M 866 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 864 through 870' Processing helix chain 'M' and resid 893 through 904 removed outlier: 3.838A pdb=" N LEU M 897 " --> pdb=" O ASP M 893 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ILE M 904 " --> pdb=" O LYS M 900 " (cutoff:3.500A) Processing helix chain 'M' and resid 910 through 919 removed outlier: 3.856A pdb=" N SER M 914 " --> pdb=" O ASN M 910 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE M 916 " --> pdb=" O THR M 912 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL M 917 " --> pdb=" O LEU M 913 " (cutoff:3.500A) Processing helix chain 'M' and resid 920 through 940 removed outlier: 3.609A pdb=" N GLN M 927 " --> pdb=" O ALA M 923 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N LEU M 930 " --> pdb=" O ALA M 926 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N LEU M 931 " --> pdb=" O GLN M 927 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER M 936 " --> pdb=" O SER M 932 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ALA M 937 " --> pdb=" O GLN M 933 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU M 938 " --> pdb=" O THR M 934 " (cutoff:3.500A) Processing helix chain 'M' and resid 945 through 953 Processing helix chain 'M' and resid 956 through 966 removed outlier: 3.750A pdb=" N GLN M 963 " --> pdb=" O SER M 959 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N VAL M 964 " --> pdb=" O VAL M 960 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU M 965 " --> pdb=" O LEU M 961 " (cutoff:3.500A) Processing helix chain 'M' and resid 976 through 992 removed outlier: 4.397A pdb=" N LEU M 982 " --> pdb=" O LYS M 978 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR M 984 " --> pdb=" O SER M 980 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU M 987 " --> pdb=" O THR M 983 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE M 988 " --> pdb=" O TYR M 984 " (cutoff:3.500A) Processing helix chain 'M' and resid 999 through 1009 removed outlier: 3.910A pdb=" N ILE M1003 " --> pdb=" O ASN M 999 " (cutoff:3.500A) Processing helix chain 'M' and resid 1009 through 1014 Processing helix chain 'M' and resid 1016 through 1021 Processing helix chain 'M' and resid 1025 through 1042 removed outlier: 4.027A pdb=" N LEU M1031 " --> pdb=" O PRO M1027 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N VAL M1040 " --> pdb=" O GLN M1036 " (cutoff:3.500A) Processing helix chain 'M' and resid 1047 through 1058 removed outlier: 3.650A pdb=" N ILE M1058 " --> pdb=" O GLU M1054 " (cutoff:3.500A) Processing helix chain 'M' and resid 1067 through 1069 No H-bonds generated for 'chain 'M' and resid 1067 through 1069' Processing helix chain 'M' and resid 1070 through 1081 removed outlier: 4.878A pdb=" N GLU M1076 " --> pdb=" O GLU M1072 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU M1077 " --> pdb=" O LYS M1073 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU M1078 " --> pdb=" O CYS M1074 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA M1079 " --> pdb=" O ALA M1075 " (cutoff:3.500A) Processing helix chain 'M' and resid 1087 through 1095 Processing helix chain 'M' and resid 1106 through 1122 removed outlier: 3.807A pdb=" N ARG M1114 " --> pdb=" O ASP M1110 " (cutoff:3.500A) Processing helix chain 'M' and resid 1125 through 1135 removed outlier: 3.728A pdb=" N GLN M1131 " --> pdb=" O GLU M1127 " (cutoff:3.500A) Processing helix chain 'M' and resid 1140 through 1157 removed outlier: 4.165A pdb=" N LYS M1144 " --> pdb=" O GLU M1140 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU M1149 " --> pdb=" O GLU M1145 " (cutoff:3.500A) Processing helix chain 'N' and resid 2004 through 2014 removed outlier: 4.539A pdb=" N ASP N2012 " --> pdb=" O LYS N2008 " (cutoff:3.500A) Processing helix chain 'N' and resid 2014 through 2026 removed outlier: 3.862A pdb=" N TYR N2020 " --> pdb=" O ALA N2016 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE N2025 " --> pdb=" O TYR N2021 " (cutoff:3.500A) Processing helix chain 'N' and resid 2032 through 2039 removed outlier: 6.536A pdb=" N SER N2037 " --> pdb=" O ASN N2034 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ILE N2039 " --> pdb=" O ARG N2036 " (cutoff:3.500A) Processing helix chain 'N' and resid 2041 through 2050 Processing helix chain 'N' and resid 2063 through 2081 removed outlier: 3.542A pdb=" N VAL N2071 " --> pdb=" O VAL N2067 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA N2079 " --> pdb=" O ILE N2075 " (cutoff:3.500A) Processing helix chain 'N' and resid 2089 through 2096 Processing helix chain 'N' and resid 2097 through 2099 No H-bonds generated for 'chain 'N' and resid 2097 through 2099' Processing helix chain 'N' and resid 2107 through 2115 removed outlier: 4.801A pdb=" N ARG N2113 " --> pdb=" O ASN N2109 " (cutoff:3.500A) Processing helix chain 'N' and resid 2115 through 2120 removed outlier: 3.806A pdb=" N TYR N2119 " --> pdb=" O PHE N2115 " (cutoff:3.500A) Processing helix chain 'N' and resid 2128 through 2140 removed outlier: 4.198A pdb=" N PHE N2133 " --> pdb=" O THR N2129 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N GLN N2134 " --> pdb=" O GLU N2130 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU N2135 " --> pdb=" O PHE N2131 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU N2136 " --> pdb=" O PHE N2132 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ALA N2138 " --> pdb=" O GLN N2134 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU N2139 " --> pdb=" O LEU N2135 " (cutoff:3.500A) Processing helix chain 'N' and resid 2145 through 2165 removed outlier: 4.269A pdb=" N ALA N2149 " --> pdb=" O THR N2145 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N GLN N2150 " --> pdb=" O ASP N2146 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS N2151 " --> pdb=" O ASP N2147 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN N2159 " --> pdb=" O GLY N2155 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLU N2161 " --> pdb=" O LEU N2157 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N GLU N2162 " --> pdb=" O ASN N2158 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL N2163 " --> pdb=" O ASN N2159 " (cutoff:3.500A) Processing helix chain 'N' and resid 2313 through 2317 Processing helix chain 'N' and resid 2559 through 2571 removed outlier: 3.761A pdb=" N GLU N2563 " --> pdb=" O LEU N2559 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N GLY N2566 " --> pdb=" O LYS N2562 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LYS N2567 " --> pdb=" O GLU N2563 " (cutoff:3.500A) Processing helix chain 'N' and resid 2571 through 2576 removed outlier: 3.626A pdb=" N VAL N2575 " --> pdb=" O SER N2571 " (cutoff:3.500A) Processing helix chain 'N' and resid 2577 through 2582 Processing helix chain 'N' and resid 2587 through 2591 Processing helix chain 'N' and resid 2604 through 2612 removed outlier: 3.537A pdb=" N TRP N2608 " --> pdb=" O GLY N2604 " (cutoff:3.500A) Processing helix chain 'N' and resid 2612 through 2625 removed outlier: 4.002A pdb=" N VAL N2618 " --> pdb=" O MET N2614 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N SER N2619 " --> pdb=" O PRO N2615 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL N2624 " --> pdb=" O TRP N2620 " (cutoff:3.500A) Processing helix chain 'N' and resid 2627 through 2636 Processing helix chain 'N' and resid 2648 through 2654 Processing helix chain 'N' and resid 2660 through 2664 Processing helix chain 'N' and resid 2670 through 2674 removed outlier: 3.820A pdb=" N LEU N2673 " --> pdb=" O GLY N2670 " (cutoff:3.500A) Processing helix chain 'N' and resid 2678 through 2683 Processing helix chain 'N' and resid 2686 through 2711 removed outlier: 4.204A pdb=" N TYR N2690 " --> pdb=" O ASP N2686 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ILE N2703 " --> pdb=" O THR N2699 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET N2708 " --> pdb=" O ASP N2704 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU N2709 " --> pdb=" O GLN N2705 " (cutoff:3.500A) Processing helix chain 'N' and resid 2714 through 2719 Processing helix chain 'N' and resid 2721 through 2732 removed outlier: 4.091A pdb=" N THR N2727 " --> pdb=" O LEU N2723 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER N2730 " --> pdb=" O SER N2726 " (cutoff:3.500A) Processing helix chain 'N' and resid 2796 through 2814 Processing helix chain 'N' and resid 2861 through 2902 removed outlier: 3.784A pdb=" N MET N2865 " --> pdb=" O ARG N2861 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ARG N2868 " --> pdb=" O PRO N2864 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS N2870 " --> pdb=" O LEU N2866 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N SER N2871 " --> pdb=" O ASN N2867 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLY N2872 " --> pdb=" O ARG N2868 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N PHE N2895 " --> pdb=" O ASP N2891 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N MET N2900 " --> pdb=" O ASP N2896 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE N2901 " --> pdb=" O ALA N2897 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLN N2902 " --> pdb=" O TYR N2898 " (cutoff:3.500A) Processing helix chain 'N' and resid 2903 through 2915 removed outlier: 3.555A pdb=" N ARG N2908 " --> pdb=" O GLY N2904 " (cutoff:3.500A) Processing helix chain 'N' and resid 2915 through 2941 removed outlier: 3.971A pdb=" N ASP N2919 " --> pdb=" O GLN N2915 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N GLN N2933 " --> pdb=" O GLN N2929 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N SER N2934 " --> pdb=" O VAL N2930 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ALA N2935 " --> pdb=" O SER N2931 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG N2938 " --> pdb=" O SER N2934 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N HIS N2941 " --> pdb=" O ASP N2937 " (cutoff:3.500A) Processing helix chain 'N' and resid 2942 through 2947 Processing helix chain 'N' and resid 2951 through 2963 removed outlier: 3.521A pdb=" N LYS N2956 " --> pdb=" O SER N2952 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE N2958 " --> pdb=" O GLU N2954 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLN N2961 " --> pdb=" O VAL N2957 " (cutoff:3.500A) Processing helix chain 'N' and resid 2964 through 2969 removed outlier: 3.855A pdb=" N LEU N2968 " --> pdb=" O ALA N2965 " (cutoff:3.500A) Processing helix chain 'N' and resid 2972 through 2981 removed outlier: 3.961A pdb=" N THR N2976 " --> pdb=" O GLN N2972 " (cutoff:3.500A) Processing helix chain 'N' and resid 2998 through 3086 removed outlier: 3.830A pdb=" N ALA N3005 " --> pdb=" O LEU N3001 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU N3006 " --> pdb=" O ASN N3002 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LYS N3011 " --> pdb=" O ILE N3007 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N TYR N3012 " --> pdb=" O ILE N3008 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLN N3013 " --> pdb=" O MET N3009 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA N3014 " --> pdb=" O ILE N3010 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU N3020 " --> pdb=" O SER N3016 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG N3029 " --> pdb=" O SER N3025 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ARG N3032 " --> pdb=" O TYR N3028 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLN N3033 " --> pdb=" O ARG N3029 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU N3034 " --> pdb=" O ARG N3030 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N TRP N3035 " --> pdb=" O ARG N3031 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU N3050 " --> pdb=" O VAL N3046 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N GLN N3051 " --> pdb=" O ASN N3047 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN N3052 " --> pdb=" O SER N3048 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLN N3056 " --> pdb=" O GLN N3052 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ASN N3057 " --> pdb=" O ILE N3053 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N MET N3058 " --> pdb=" O ASN N3054 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLN N3059 " --> pdb=" O LEU N3055 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N GLN N3069 " --> pdb=" O LYS N3065 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N VAL N3070 " --> pdb=" O ARG N3066 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU N3071 " --> pdb=" O LEU N3067 " (cutoff:3.500A) Processing helix chain 'N' and resid 3090 through 3127 removed outlier: 4.240A pdb=" N TYR N3094 " --> pdb=" O ASN N3090 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N SER N3103 " --> pdb=" O SER N3099 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU N3104 " --> pdb=" O GLN N3100 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU N3106 " --> pdb=" O SER N3102 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ALA N3111 " --> pdb=" O GLN N3107 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LEU N3113 " --> pdb=" O TYR N3109 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER N3114 " --> pdb=" O ASP N3110 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LEU N3115 " --> pdb=" O ALA N3111 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N CYS N3116 " --> pdb=" O VAL N3112 " (cutoff:3.500A) Processing helix chain 'N' and resid 3150 through 3167 removed outlier: 3.664A pdb=" N LYS N3154 " --> pdb=" O GLY N3150 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG N3162 " --> pdb=" O MET N3158 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL N3163 " --> pdb=" O ARG N3159 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N TYR N3164 " --> pdb=" O MET N3160 " (cutoff:3.500A) Processing helix chain 'N' and resid 3180 through 3185 Processing helix chain 'N' and resid 3186 through 3196 removed outlier: 4.829A pdb=" N ASN N3193 " --> pdb=" O PRO N3189 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N LYS N3194 " --> pdb=" O ALA N3190 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU N3195 " --> pdb=" O GLU N3191 " (cutoff:3.500A) Processing helix chain 'N' and resid 3206 through 3211 Processing helix chain 'N' and resid 3290 through 3294 Processing helix chain 'N' and resid 3321 through 3327 Processing helix chain 'O' and resid 108 through 113 Processing helix chain 'O' and resid 133 through 137 removed outlier: 3.901A pdb=" N VAL O 136 " --> pdb=" O ALA O 133 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N CYS O 137 " --> pdb=" O THR O 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 133 through 137' Processing helix chain 'O' and resid 183 through 188 Processing helix chain 'O' and resid 189 through 193 removed outlier: 4.527A pdb=" N TYR O 193 " --> pdb=" O PRO O 190 " (cutoff:3.500A) Processing helix chain 'O' and resid 212 through 228 Proline residue: O 226 - end of helix Processing helix chain 'O' and resid 242 through 248 Processing helix chain 'O' and resid 256 through 260 Processing helix chain 'O' and resid 269 through 273 Processing helix chain 'O' and resid 274 through 279 removed outlier: 7.415A pdb=" N ALA O 279 " --> pdb=" O ASN O 276 " (cutoff:3.500A) Processing helix chain 'O' and resid 280 through 296 removed outlier: 3.936A pdb=" N ARG O 286 " --> pdb=" O LEU O 282 " (cutoff:3.500A) Processing helix chain 'O' and resid 313 through 318 Processing helix chain 'O' and resid 320 through 338 removed outlier: 4.407A pdb=" N VAL O 326 " --> pdb=" O ASP O 322 " (cutoff:3.500A) Processing helix chain 'O' and resid 364 through 385 removed outlier: 4.491A pdb=" N VAL O 370 " --> pdb=" O GLY O 366 " (cutoff:3.500A) Processing helix chain 'O' and resid 399 through 406 removed outlier: 3.819A pdb=" N LYS O 404 " --> pdb=" O LYS O 400 " (cutoff:3.500A) Processing helix chain 'O' and resid 407 through 415 removed outlier: 5.205A pdb=" N ALA O 413 " --> pdb=" O ASP O 409 " (cutoff:3.500A) Processing helix chain 'O' and resid 456 through 465 removed outlier: 4.397A pdb=" N ALA O 460 " --> pdb=" O SER O 456 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ILE O 461 " --> pdb=" O ALA O 457 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP O 462 " --> pdb=" O GLU O 458 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR O 463 " --> pdb=" O ALA O 459 " (cutoff:3.500A) Processing helix chain 'O' and resid 512 through 518 Processing helix chain 'O' and resid 560 through 574 removed outlier: 3.788A pdb=" N GLU O 569 " --> pdb=" O LYS O 565 " (cutoff:3.500A) Processing helix chain 'O' and resid 583 through 587 removed outlier: 4.228A pdb=" N ASP O 587 " --> pdb=" O GLY O 584 " (cutoff:3.500A) Processing helix chain 'O' and resid 591 through 600 Processing helix chain 'O' and resid 612 through 616 Processing helix chain 'O' and resid 626 through 632 Processing sheet with id=AA1, first strand: chain 'A' and resid 205 through 207 Processing sheet with id=AA2, first strand: chain 'B' and resid 2167 through 2172 removed outlier: 6.980A pdb=" N VAL B2186 " --> pdb=" O ILE B2169 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N GLY B2171 " --> pdb=" O TYR B2184 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR B2184 " --> pdb=" O GLY B2171 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 2236 through 2241 Processing sheet with id=AA4, first strand: chain 'B' and resid 2987 through 2988 removed outlier: 4.932A pdb=" N TYR B2988 " --> pdb=" O VAL E2992 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL E2992 " --> pdb=" O TYR B2988 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 2992 through 2993 removed outlier: 4.669A pdb=" N VAL B2992 " --> pdb=" O TYR N2988 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N TYR N2988 " --> pdb=" O VAL B2992 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 3172 through 3179 removed outlier: 5.574A pdb=" N THR B3341 " --> pdb=" O ILE B3222 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ILE B3222 " --> pdb=" O THR B3341 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N ALA B3343 " --> pdb=" O ARG B3220 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ARG B3220 " --> pdb=" O ALA B3343 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 3201 through 3204 Processing sheet with id=AA8, first strand: chain 'C' and resid 129 through 130 Processing sheet with id=AA9, first strand: chain 'C' and resid 343 through 346 removed outlier: 6.982A pdb=" N LEU C 301 " --> pdb=" O CYS C 343 " (cutoff:3.500A) removed outlier: 8.465A pdb=" N ASP C 345 " --> pdb=" O LEU C 301 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N PHE C 303 " --> pdb=" O ASP C 345 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N LEU C 153 " --> pdb=" O ARG C 195 " (cutoff:3.500A) removed outlier: 9.009A pdb=" N ILE C 197 " --> pdb=" O LEU C 153 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALA C 155 " --> pdb=" O ILE C 197 " (cutoff:3.500A) removed outlier: 8.231A pdb=" N SER C 199 " --> pdb=" O ALA C 155 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N LYS C 152 " --> pdb=" O VAL C 579 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N SER C 581 " --> pdb=" O LYS C 152 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N SER C 154 " --> pdb=" O SER C 581 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N ILE C 475 " --> pdb=" O GLY C 578 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N PHE C 580 " --> pdb=" O ILE C 475 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LEU C 477 " --> pdb=" O PHE C 580 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ILE C 394 " --> pdb=" O TYR C 420 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N MET C 422 " --> pdb=" O ILE C 394 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N CYS C 396 " --> pdb=" O MET C 422 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 202 through 203 Processing sheet with id=AB2, first strand: chain 'C' and resid 484 through 486 Processing sheet with id=AB3, first strand: chain 'D' and resid 205 through 207 Processing sheet with id=AB4, first strand: chain 'E' and resid 2167 through 2172 removed outlier: 6.979A pdb=" N VAL E2186 " --> pdb=" O ILE E2169 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N GLY E2171 " --> pdb=" O TYR E2184 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TYR E2184 " --> pdb=" O GLY E2171 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 2236 through 2241 Processing sheet with id=AB6, first strand: chain 'E' and resid 2987 through 2988 removed outlier: 4.963A pdb=" N TYR E2988 " --> pdb=" O VAL H2992 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N VAL H2992 " --> pdb=" O TYR E2988 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'E' and resid 3172 through 3179 removed outlier: 5.574A pdb=" N THR E3341 " --> pdb=" O ILE E3222 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ILE E3222 " --> pdb=" O THR E3341 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N ALA E3343 " --> pdb=" O ARG E3220 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ARG E3220 " --> pdb=" O ALA E3343 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 3201 through 3204 Processing sheet with id=AB9, first strand: chain 'F' and resid 129 through 130 Processing sheet with id=AC1, first strand: chain 'F' and resid 343 through 346 removed outlier: 6.982A pdb=" N LEU F 301 " --> pdb=" O CYS F 343 " (cutoff:3.500A) removed outlier: 8.465A pdb=" N ASP F 345 " --> pdb=" O LEU F 301 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N PHE F 303 " --> pdb=" O ASP F 345 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N LEU F 153 " --> pdb=" O ARG F 195 " (cutoff:3.500A) removed outlier: 9.008A pdb=" N ILE F 197 " --> pdb=" O LEU F 153 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ALA F 155 " --> pdb=" O ILE F 197 " (cutoff:3.500A) removed outlier: 8.231A pdb=" N SER F 199 " --> pdb=" O ALA F 155 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N LYS F 152 " --> pdb=" O VAL F 579 " (cutoff:3.500A) removed outlier: 7.488A pdb=" N SER F 581 " --> pdb=" O LYS F 152 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N SER F 154 " --> pdb=" O SER F 581 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N ILE F 475 " --> pdb=" O GLY F 578 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N PHE F 580 " --> pdb=" O ILE F 475 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LEU F 477 " --> pdb=" O PHE F 580 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ILE F 394 " --> pdb=" O TYR F 420 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N MET F 422 " --> pdb=" O ILE F 394 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N CYS F 396 " --> pdb=" O MET F 422 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 202 through 203 Processing sheet with id=AC3, first strand: chain 'F' and resid 484 through 486 Processing sheet with id=AC4, first strand: chain 'G' and resid 205 through 207 Processing sheet with id=AC5, first strand: chain 'H' and resid 2167 through 2172 removed outlier: 6.980A pdb=" N VAL H2186 " --> pdb=" O ILE H2169 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N GLY H2171 " --> pdb=" O TYR H2184 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR H2184 " --> pdb=" O GLY H2171 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 2236 through 2241 Processing sheet with id=AC7, first strand: chain 'H' and resid 2987 through 2988 removed outlier: 4.974A pdb=" N TYR H2988 " --> pdb=" O VAL K2992 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N VAL K2992 " --> pdb=" O TYR H2988 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'H' and resid 3172 through 3179 removed outlier: 5.574A pdb=" N THR H3341 " --> pdb=" O ILE H3222 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N ILE H3222 " --> pdb=" O THR H3341 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N ALA H3343 " --> pdb=" O ARG H3220 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ARG H3220 " --> pdb=" O ALA H3343 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 3201 through 3204 Processing sheet with id=AD1, first strand: chain 'I' and resid 129 through 130 Processing sheet with id=AD2, first strand: chain 'I' and resid 343 through 346 removed outlier: 6.982A pdb=" N LEU I 301 " --> pdb=" O CYS I 343 " (cutoff:3.500A) removed outlier: 8.465A pdb=" N ASP I 345 " --> pdb=" O LEU I 301 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N PHE I 303 " --> pdb=" O ASP I 345 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N LEU I 153 " --> pdb=" O ARG I 195 " (cutoff:3.500A) removed outlier: 9.009A pdb=" N ILE I 197 " --> pdb=" O LEU I 153 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ALA I 155 " --> pdb=" O ILE I 197 " (cutoff:3.500A) removed outlier: 8.231A pdb=" N SER I 199 " --> pdb=" O ALA I 155 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N LYS I 152 " --> pdb=" O VAL I 579 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER I 581 " --> pdb=" O LYS I 152 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N SER I 154 " --> pdb=" O SER I 581 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N ILE I 475 " --> pdb=" O GLY I 578 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N PHE I 580 " --> pdb=" O ILE I 475 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LEU I 477 " --> pdb=" O PHE I 580 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ILE I 394 " --> pdb=" O TYR I 420 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N MET I 422 " --> pdb=" O ILE I 394 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N CYS I 396 " --> pdb=" O MET I 422 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'I' and resid 202 through 203 Processing sheet with id=AD4, first strand: chain 'I' and resid 484 through 486 Processing sheet with id=AD5, first strand: chain 'J' and resid 205 through 207 Processing sheet with id=AD6, first strand: chain 'K' and resid 2167 through 2172 removed outlier: 6.979A pdb=" N VAL K2186 " --> pdb=" O ILE K2169 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLY K2171 " --> pdb=" O TYR K2184 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TYR K2184 " --> pdb=" O GLY K2171 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 2236 through 2241 Processing sheet with id=AD8, first strand: chain 'K' and resid 2987 through 2988 removed outlier: 4.953A pdb=" N TYR K2988 " --> pdb=" O VAL N2992 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N VAL N2992 " --> pdb=" O TYR K2988 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'K' and resid 3172 through 3179 removed outlier: 5.575A pdb=" N THR K3341 " --> pdb=" O ILE K3222 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ILE K3222 " --> pdb=" O THR K3341 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N ALA K3343 " --> pdb=" O ARG K3220 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ARG K3220 " --> pdb=" O ALA K3343 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'K' and resid 3201 through 3204 Processing sheet with id=AE2, first strand: chain 'L' and resid 129 through 130 Processing sheet with id=AE3, first strand: chain 'L' and resid 343 through 346 removed outlier: 6.982A pdb=" N LEU L 301 " --> pdb=" O CYS L 343 " (cutoff:3.500A) removed outlier: 8.465A pdb=" N ASP L 345 " --> pdb=" O LEU L 301 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N PHE L 303 " --> pdb=" O ASP L 345 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N LEU L 153 " --> pdb=" O ARG L 195 " (cutoff:3.500A) removed outlier: 9.008A pdb=" N ILE L 197 " --> pdb=" O LEU L 153 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ALA L 155 " --> pdb=" O ILE L 197 " (cutoff:3.500A) removed outlier: 8.230A pdb=" N SER L 199 " --> pdb=" O ALA L 155 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N LYS L 152 " --> pdb=" O VAL L 579 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N SER L 581 " --> pdb=" O LYS L 152 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N SER L 154 " --> pdb=" O SER L 581 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N ILE L 475 " --> pdb=" O GLY L 578 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N PHE L 580 " --> pdb=" O ILE L 475 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N LEU L 477 " --> pdb=" O PHE L 580 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ILE L 394 " --> pdb=" O TYR L 420 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N MET L 422 " --> pdb=" O ILE L 394 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N CYS L 396 " --> pdb=" O MET L 422 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'L' and resid 202 through 203 Processing sheet with id=AE5, first strand: chain 'L' and resid 484 through 486 Processing sheet with id=AE6, first strand: chain 'M' and resid 205 through 207 Processing sheet with id=AE7, first strand: chain 'N' and resid 2167 through 2172 removed outlier: 6.980A pdb=" N VAL N2186 " --> pdb=" O ILE N2169 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N GLY N2171 " --> pdb=" O TYR N2184 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR N2184 " --> pdb=" O GLY N2171 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'N' and resid 2236 through 2241 Processing sheet with id=AE9, first strand: chain 'N' and resid 3172 through 3179 removed outlier: 5.574A pdb=" N THR N3341 " --> pdb=" O ILE N3222 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ILE N3222 " --> pdb=" O THR N3341 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N ALA N3343 " --> pdb=" O ARG N3220 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ARG N3220 " --> pdb=" O ALA N3343 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'N' and resid 3201 through 3204 Processing sheet with id=AF2, first strand: chain 'O' and resid 129 through 130 Processing sheet with id=AF3, first strand: chain 'O' and resid 343 through 346 removed outlier: 6.982A pdb=" N LEU O 301 " --> pdb=" O CYS O 343 " (cutoff:3.500A) removed outlier: 8.465A pdb=" N ASP O 345 " --> pdb=" O LEU O 301 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N PHE O 303 " --> pdb=" O ASP O 345 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N LEU O 153 " --> pdb=" O ARG O 195 " (cutoff:3.500A) removed outlier: 9.009A pdb=" N ILE O 197 " --> pdb=" O LEU O 153 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ALA O 155 " --> pdb=" O ILE O 197 " (cutoff:3.500A) removed outlier: 8.230A pdb=" N SER O 199 " --> pdb=" O ALA O 155 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N LYS O 152 " --> pdb=" O VAL O 579 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N SER O 581 " --> pdb=" O LYS O 152 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N SER O 154 " --> pdb=" O SER O 581 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N ILE O 475 " --> pdb=" O GLY O 578 " (cutoff:3.500A) removed outlier: 8.567A pdb=" N PHE O 580 " --> pdb=" O ILE O 475 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LEU O 477 " --> pdb=" O PHE O 580 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N ILE O 394 " --> pdb=" O TYR O 420 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N MET O 422 " --> pdb=" O ILE O 394 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N CYS O 396 " --> pdb=" O MET O 422 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'O' and resid 202 through 203 Processing sheet with id=AF5, first strand: chain 'O' and resid 484 through 486 3730 hydrogen bonds defined for protein. 10020 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: 39.52 Time building geometry restraints manager: 29.08 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 24778 1.34 - 1.46: 17031 1.46 - 1.58: 53591 1.58 - 1.70: 0 1.70 - 1.82: 565 Bond restraints: 95965 Sorted by residual: bond pdb=" CA PRO L 256 " pdb=" C PRO L 256 " ideal model delta sigma weight residual 1.514 1.543 -0.029 5.50e-03 3.31e+04 2.80e+01 bond pdb=" CA LYS N2820 " pdb=" CB LYS N2820 " ideal model delta sigma weight residual 1.527 1.567 -0.040 7.60e-03 1.73e+04 2.75e+01 bond pdb=" CA LYS K2820 " pdb=" CB LYS K2820 " ideal model delta sigma weight residual 1.527 1.567 -0.040 7.60e-03 1.73e+04 2.73e+01 bond pdb=" CA LYS E2820 " pdb=" CB LYS E2820 " ideal model delta sigma weight residual 1.527 1.567 -0.040 7.60e-03 1.73e+04 2.72e+01 bond pdb=" CA PRO O 256 " pdb=" C PRO O 256 " ideal model delta sigma weight residual 1.514 1.543 -0.029 5.50e-03 3.31e+04 2.71e+01 ... (remaining 95960 not shown) Histogram of bond angle deviations from ideal: 98.04 - 105.48: 1827 105.48 - 112.91: 40905 112.91 - 120.35: 50811 120.35 - 127.78: 35414 127.78 - 135.22: 1043 Bond angle restraints: 130000 Sorted by residual: angle pdb=" N SER H2029 " pdb=" CA SER H2029 " pdb=" C SER H2029 " ideal model delta sigma weight residual 110.53 120.12 -9.59 1.29e+00 6.01e-01 5.52e+01 angle pdb=" N SER K2029 " pdb=" CA SER K2029 " pdb=" C SER K2029 " ideal model delta sigma weight residual 110.53 120.11 -9.58 1.29e+00 6.01e-01 5.51e+01 angle pdb=" N SER E2029 " pdb=" CA SER E2029 " pdb=" C SER E2029 " ideal model delta sigma weight residual 110.53 120.07 -9.54 1.29e+00 6.01e-01 5.47e+01 angle pdb=" N SER B2029 " pdb=" CA SER B2029 " pdb=" C SER B2029 " ideal model delta sigma weight residual 110.53 120.06 -9.53 1.29e+00 6.01e-01 5.46e+01 angle pdb=" N SER N2029 " pdb=" CA SER N2029 " pdb=" C SER N2029 " ideal model delta sigma weight residual 110.53 120.06 -9.53 1.29e+00 6.01e-01 5.46e+01 ... (remaining 129995 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 52602 17.99 - 35.97: 3898 35.97 - 53.96: 875 53.96 - 71.95: 250 71.95 - 89.93: 190 Dihedral angle restraints: 57815 sinusoidal: 23295 harmonic: 34520 Sorted by residual: dihedral pdb=" CA HIS D 241 " pdb=" C HIS D 241 " pdb=" N PHE D 242 " pdb=" CA PHE D 242 " ideal model delta harmonic sigma weight residual -180.00 -149.78 -30.22 0 5.00e+00 4.00e-02 3.65e+01 dihedral pdb=" CA HIS J 241 " pdb=" C HIS J 241 " pdb=" N PHE J 242 " pdb=" CA PHE J 242 " ideal model delta harmonic sigma weight residual -180.00 -149.80 -30.20 0 5.00e+00 4.00e-02 3.65e+01 dihedral pdb=" CA HIS A 241 " pdb=" C HIS A 241 " pdb=" N PHE A 242 " pdb=" CA PHE A 242 " ideal model delta harmonic sigma weight residual -180.00 -149.80 -30.20 0 5.00e+00 4.00e-02 3.65e+01 ... (remaining 57812 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.101: 10040 0.101 - 0.202: 3761 0.202 - 0.304: 449 0.304 - 0.405: 138 0.405 - 0.506: 32 Chirality restraints: 14420 Sorted by residual: chirality pdb=" CA SER H2029 " pdb=" N SER H2029 " pdb=" C SER H2029 " pdb=" CB SER H2029 " both_signs ideal model delta sigma weight residual False 2.51 2.00 0.51 2.00e-01 2.50e+01 6.40e+00 chirality pdb=" CA SER K2029 " pdb=" N SER K2029 " pdb=" C SER K2029 " pdb=" CB SER K2029 " both_signs ideal model delta sigma weight residual False 2.51 2.01 0.50 2.00e-01 2.50e+01 6.33e+00 chirality pdb=" CA SER E2029 " pdb=" N SER E2029 " pdb=" C SER E2029 " pdb=" CB SER E2029 " both_signs ideal model delta sigma weight residual False 2.51 2.01 0.50 2.00e-01 2.50e+01 6.30e+00 ... (remaining 14417 not shown) Planarity restraints: 16865 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP K2106 " -0.146 2.00e-02 2.50e+03 7.60e-02 1.44e+02 pdb=" CG TRP K2106 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TRP K2106 " 0.060 2.00e-02 2.50e+03 pdb=" CD2 TRP K2106 " 0.048 2.00e-02 2.50e+03 pdb=" NE1 TRP K2106 " 0.054 2.00e-02 2.50e+03 pdb=" CE2 TRP K2106 " -0.011 2.00e-02 2.50e+03 pdb=" CE3 TRP K2106 " 0.102 2.00e-02 2.50e+03 pdb=" CZ2 TRP K2106 " -0.099 2.00e-02 2.50e+03 pdb=" CZ3 TRP K2106 " 0.046 2.00e-02 2.50e+03 pdb=" CH2 TRP K2106 " -0.072 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP H2106 " -0.146 2.00e-02 2.50e+03 7.60e-02 1.44e+02 pdb=" CG TRP H2106 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TRP H2106 " 0.060 2.00e-02 2.50e+03 pdb=" CD2 TRP H2106 " 0.048 2.00e-02 2.50e+03 pdb=" NE1 TRP H2106 " 0.054 2.00e-02 2.50e+03 pdb=" CE2 TRP H2106 " -0.010 2.00e-02 2.50e+03 pdb=" CE3 TRP H2106 " 0.101 2.00e-02 2.50e+03 pdb=" CZ2 TRP H2106 " -0.099 2.00e-02 2.50e+03 pdb=" CZ3 TRP H2106 " 0.047 2.00e-02 2.50e+03 pdb=" CH2 TRP H2106 " -0.072 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP B2106 " -0.145 2.00e-02 2.50e+03 7.59e-02 1.44e+02 pdb=" CG TRP B2106 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TRP B2106 " 0.060 2.00e-02 2.50e+03 pdb=" CD2 TRP B2106 " 0.047 2.00e-02 2.50e+03 pdb=" NE1 TRP B2106 " 0.054 2.00e-02 2.50e+03 pdb=" CE2 TRP B2106 " -0.010 2.00e-02 2.50e+03 pdb=" CE3 TRP B2106 " 0.101 2.00e-02 2.50e+03 pdb=" CZ2 TRP B2106 " -0.099 2.00e-02 2.50e+03 pdb=" CZ3 TRP B2106 " 0.047 2.00e-02 2.50e+03 pdb=" CH2 TRP B2106 " -0.072 2.00e-02 2.50e+03 ... (remaining 16862 not shown) Histogram of nonbonded interaction distances: 1.34 - 2.05: 15 2.05 - 2.76: 2725 2.76 - 3.48: 139863 3.48 - 4.19: 210944 4.19 - 4.90: 356237 Nonbonded interactions: 709784 Sorted by model distance: nonbonded pdb=" OD2 ASP E3255 " pdb=" OG SER G 907 " model vdw 1.338 2.440 nonbonded pdb=" OD2 ASP B3255 " pdb=" OG SER D 907 " model vdw 1.372 2.440 nonbonded pdb=" OD2 ASP K3255 " pdb=" OG SER M 907 " model vdw 1.374 2.440 nonbonded pdb=" OG SER A 907 " pdb=" OD2 ASP N3255 " model vdw 1.388 2.440 nonbonded pdb=" OD2 ASP H3255 " pdb=" OG SER J 907 " model vdw 1.413 2.440 ... (remaining 709779 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 'D' selection = chain 'G' selection = chain 'J' selection = chain 'M' } ncs_group { reference = chain 'B' selection = chain 'E' selection = chain 'H' selection = chain 'K' selection = chain 'N' } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'I' selection = chain 'L' selection = chain 'O' } 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 group one per residue 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: 3.260 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.090 Extract box with map and model: 17.180 Check model and map are aligned: 1.020 Set scattering table: 0.670 Process input model: 188.170 Find NCS groups from input model: 4.440 Set up NCS constraints: 0.550 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:2.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 217.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6782 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 : 0.014 0.046 95965 Z= 0.923 Angle : 1.974 10.201 130000 Z= 1.304 Chirality : 0.103 0.506 14420 Planarity : 0.015 0.185 16865 Dihedral : 15.209 89.932 35555 Min Nonbonded Distance : 1.338 Molprobity Statistics. All-atom Clashscore : 1.47 Ramachandran Plot: Outliers : 1.66 % Allowed : 9.86 % Favored : 88.48 % Rotamer: Outliers : 1.94 % Allowed : 7.12 % Favored : 90.93 % Cbeta Deviations : 0.98 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.34 (0.07), residues: 11720 helix: -2.29 (0.06), residues: 5105 sheet: -1.05 (0.27), residues: 365 loop : -2.22 (0.08), residues: 6250 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.146 0.023 TRP K2106 HIS 0.012 0.003 HIS G 639 PHE 0.058 0.010 PHE D 637 TYR 0.163 0.021 TYR L 369 ARG 0.012 0.001 ARG E2834 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3867 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 3667 time to evaluate : 7.880 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 62 PHE cc_start: 0.8822 (t80) cc_final: 0.8616 (t80) REVERT: A 245 THR cc_start: 0.7679 (m) cc_final: 0.7405 (p) REVERT: A 272 ARG cc_start: 0.8471 (ttp-170) cc_final: 0.8258 (ttp-170) REVERT: A 607 LEU cc_start: 0.9076 (mt) cc_final: 0.8798 (mt) REVERT: A 609 LEU cc_start: 0.8615 (tp) cc_final: 0.8323 (tp) REVERT: A 636 LEU cc_start: 0.9479 (tp) cc_final: 0.9132 (tp) REVERT: A 640 LEU cc_start: 0.9496 (mt) cc_final: 0.9209 (mt) REVERT: A 732 GLU cc_start: 0.6972 (OUTLIER) cc_final: 0.6598 (tt0) REVERT: A 750 VAL cc_start: 0.8185 (p) cc_final: 0.7874 (p) REVERT: A 764 LEU cc_start: 0.8805 (tp) cc_final: 0.8469 (pp) REVERT: A 765 ILE cc_start: 0.9267 (mt) cc_final: 0.8960 (mm) REVERT: A 767 MET cc_start: 0.8976 (mpm) cc_final: 0.8758 (mmm) REVERT: A 777 LEU cc_start: 0.9455 (mt) cc_final: 0.9031 (mt) REVERT: A 878 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.7618 (p0) REVERT: A 893 ASP cc_start: 0.7712 (OUTLIER) cc_final: 0.7432 (p0) REVERT: A 896 MET cc_start: 0.9063 (mtm) cc_final: 0.8395 (mtp) REVERT: A 986 LEU cc_start: 0.9130 (tp) cc_final: 0.8783 (tp) REVERT: A 994 ASN cc_start: 0.9082 (m-40) cc_final: 0.8478 (p0) REVERT: A 1089 ILE cc_start: 0.8677 (pp) cc_final: 0.8442 (pp) REVERT: A 1145 GLU cc_start: 0.8838 (mt-10) cc_final: 0.8585 (mt-10) REVERT: A 1149 GLU cc_start: 0.7997 (tt0) cc_final: 0.7534 (mm-30) REVERT: B 2010 GLN cc_start: 0.8906 (tm130) cc_final: 0.8100 (tm-30) REVERT: B 2014 ARG cc_start: 0.8060 (mtp85) cc_final: 0.7597 (mtp85) REVERT: B 2021 TYR cc_start: 0.8543 (t80) cc_final: 0.8308 (t80) REVERT: B 2141 GLN cc_start: 0.8006 (mt0) cc_final: 0.6536 (mt0) REVERT: B 2147 ASP cc_start: 0.8360 (t70) cc_final: 0.7514 (t70) REVERT: B 2205 GLN cc_start: 0.8518 (tt0) cc_final: 0.7440 (tt0) REVERT: B 2216 THR cc_start: 0.9417 (m) cc_final: 0.9200 (t) REVERT: B 2556 LEU cc_start: 0.9048 (mt) cc_final: 0.8818 (mt) REVERT: B 2607 PHE cc_start: 0.8514 (m-80) cc_final: 0.7283 (m-80) REVERT: B 2632 ASN cc_start: 0.9253 (m-40) cc_final: 0.9021 (m-40) REVERT: B 2638 LEU cc_start: 0.9666 (mt) cc_final: 0.9415 (mt) REVERT: B 2695 PHE cc_start: 0.9266 (t80) cc_final: 0.9016 (t80) REVERT: B 2801 TRP cc_start: 0.7252 (p-90) cc_final: 0.6745 (p-90) REVERT: B 2864 PRO cc_start: 0.9173 (Cg_exo) cc_final: 0.8903 (Cg_endo) REVERT: B 2912 ASP cc_start: 0.7673 (m-30) cc_final: 0.6839 (p0) REVERT: B 2918 ILE cc_start: 0.8437 (mt) cc_final: 0.8087 (mt) REVERT: B 3009 MET cc_start: 0.8976 (tmm) cc_final: 0.8652 (tmm) REVERT: B 3076 GLN cc_start: 0.8707 (pt0) cc_final: 0.8426 (pp30) REVERT: B 3094 TYR cc_start: 0.7901 (m-80) cc_final: 0.7397 (m-80) REVERT: B 3109 TYR cc_start: 0.8911 (t80) cc_final: 0.8549 (t80) REVERT: B 3141 ASN cc_start: 0.7784 (t0) cc_final: 0.7325 (t0) REVERT: B 3174 ILE cc_start: 0.9251 (mm) cc_final: 0.8926 (mm) REVERT: B 3341 THR cc_start: 0.8994 (p) cc_final: 0.8785 (p) REVERT: C 153 LEU cc_start: 0.9489 (tp) cc_final: 0.9006 (tp) REVERT: C 156 TYR cc_start: 0.9183 (m-80) cc_final: 0.8889 (m-80) REVERT: C 193 TYR cc_start: 0.8579 (m-80) cc_final: 0.8118 (m-80) REVERT: C 261 ASP cc_start: 0.7401 (m-30) cc_final: 0.7041 (p0) REVERT: C 289 GLN cc_start: 0.9547 (tt0) cc_final: 0.9124 (tp40) REVERT: C 298 LYS cc_start: 0.9101 (ptpp) cc_final: 0.8626 (mmtt) REVERT: C 376 LEU cc_start: 0.9517 (tp) cc_final: 0.9228 (pp) REVERT: C 402 LYS cc_start: 0.9705 (mmtt) cc_final: 0.9467 (tptt) REVERT: C 438 HIS cc_start: 0.8867 (p90) cc_final: 0.8603 (p-80) REVERT: C 441 LEU cc_start: 0.9534 (mt) cc_final: 0.8886 (mt) REVERT: C 442 TYR cc_start: 0.8998 (m-80) cc_final: 0.8251 (t80) REVERT: C 517 VAL cc_start: 0.7932 (t) cc_final: 0.7618 (p) REVERT: C 581 SER cc_start: 0.9384 (m) cc_final: 0.8951 (p) REVERT: D 72 PHE cc_start: 0.8998 (t80) cc_final: 0.8759 (t80) REVERT: D 202 TYR cc_start: 0.9364 (m-80) cc_final: 0.8895 (m-80) REVERT: D 212 ASN cc_start: 0.8397 (m-40) cc_final: 0.8020 (m110) REVERT: D 245 THR cc_start: 0.7363 (m) cc_final: 0.7147 (p) REVERT: D 595 ARG cc_start: 0.7945 (ttt180) cc_final: 0.7421 (ttt180) REVERT: D 607 LEU cc_start: 0.9075 (mt) cc_final: 0.8695 (mt) REVERT: D 609 LEU cc_start: 0.8629 (tp) cc_final: 0.8425 (tp) REVERT: D 636 LEU cc_start: 0.9497 (tp) cc_final: 0.9124 (tp) REVERT: D 640 LEU cc_start: 0.9530 (mt) cc_final: 0.9277 (mt) REVERT: D 720 PHE cc_start: 0.7910 (m-80) cc_final: 0.7494 (m-80) REVERT: D 732 GLU cc_start: 0.7339 (OUTLIER) cc_final: 0.6859 (tt0) REVERT: D 764 LEU cc_start: 0.8976 (tp) cc_final: 0.8773 (pp) REVERT: D 765 ILE cc_start: 0.9299 (mt) cc_final: 0.8872 (mm) REVERT: D 767 MET cc_start: 0.9021 (mpm) cc_final: 0.8720 (mmm) REVERT: D 777 LEU cc_start: 0.9421 (mt) cc_final: 0.9019 (mt) REVERT: D 796 ILE cc_start: 0.8962 (mm) cc_final: 0.8678 (mt) REVERT: D 878 ASP cc_start: 0.8774 (OUTLIER) cc_final: 0.8449 (p0) REVERT: D 986 LEU cc_start: 0.9227 (tp) cc_final: 0.8924 (tp) REVERT: D 994 ASN cc_start: 0.9279 (m-40) cc_final: 0.8375 (m-40) REVERT: D 1051 GLU cc_start: 0.8928 (mt-10) cc_final: 0.8458 (mt-10) REVERT: D 1149 GLU cc_start: 0.7785 (tt0) cc_final: 0.7581 (tp30) REVERT: E 2010 GLN cc_start: 0.8590 (tm130) cc_final: 0.7632 (tm-30) REVERT: E 2058 LYS cc_start: 0.8875 (mtpt) cc_final: 0.8173 (pttt) REVERT: E 2069 GLN cc_start: 0.9225 (mm110) cc_final: 0.8856 (tp40) REVERT: E 2095 ASP cc_start: 0.8796 (m-30) cc_final: 0.8437 (m-30) REVERT: E 2141 GLN cc_start: 0.7798 (mt0) cc_final: 0.6942 (mt0) REVERT: E 2144 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7758 (pt) REVERT: E 2147 ASP cc_start: 0.8208 (t70) cc_final: 0.7214 (t70) REVERT: E 2205 GLN cc_start: 0.8657 (tt0) cc_final: 0.7779 (tt0) REVERT: E 2244 ARG cc_start: 0.7379 (mmm-85) cc_final: 0.5071 (mmm-85) REVERT: E 2245 LEU cc_start: 0.9393 (tp) cc_final: 0.8994 (tp) REVERT: E 2278 HIS cc_start: 0.8531 (OUTLIER) cc_final: 0.7741 (p-80) REVERT: E 2556 LEU cc_start: 0.9040 (mt) cc_final: 0.8829 (mt) REVERT: E 2564 LEU cc_start: 0.9547 (tp) cc_final: 0.9341 (tp) REVERT: E 2607 PHE cc_start: 0.8439 (m-80) cc_final: 0.7460 (m-80) REVERT: E 2886 LEU cc_start: 0.9391 (mt) cc_final: 0.9148 (mm) REVERT: E 2888 GLU cc_start: 0.8622 (mt-10) cc_final: 0.7765 (mt-10) REVERT: E 2912 ASP cc_start: 0.7638 (m-30) cc_final: 0.6994 (p0) REVERT: E 2915 GLN cc_start: 0.8556 (OUTLIER) cc_final: 0.7446 (tm-30) REVERT: E 3009 MET cc_start: 0.9023 (tmm) cc_final: 0.8805 (tmm) REVERT: E 3094 TYR cc_start: 0.7576 (m-80) cc_final: 0.6925 (m-80) REVERT: E 3109 TYR cc_start: 0.9084 (t80) cc_final: 0.8690 (t80) REVERT: E 3141 ASN cc_start: 0.7696 (t0) cc_final: 0.7102 (t0) REVERT: E 3174 ILE cc_start: 0.9043 (mm) cc_final: 0.8772 (mp) REVERT: F 153 LEU cc_start: 0.9511 (tp) cc_final: 0.9017 (tp) REVERT: F 156 TYR cc_start: 0.9023 (m-80) cc_final: 0.8738 (m-80) REVERT: F 193 TYR cc_start: 0.8743 (m-80) cc_final: 0.8252 (m-80) REVERT: F 253 VAL cc_start: 0.9164 (m) cc_final: 0.8926 (p) REVERT: F 261 ASP cc_start: 0.7707 (m-30) cc_final: 0.7074 (p0) REVERT: F 289 GLN cc_start: 0.9557 (tt0) cc_final: 0.9201 (tp40) REVERT: F 298 LYS cc_start: 0.9086 (ptpp) cc_final: 0.8593 (mmtt) REVERT: F 376 LEU cc_start: 0.9553 (tp) cc_final: 0.9290 (pp) REVERT: F 402 LYS cc_start: 0.9652 (mmtt) cc_final: 0.9399 (tptt) REVERT: F 441 LEU cc_start: 0.9522 (mt) cc_final: 0.9168 (mt) REVERT: F 442 TYR cc_start: 0.9078 (m-80) cc_final: 0.8354 (t80) REVERT: F 517 VAL cc_start: 0.8399 (t) cc_final: 0.8143 (p) REVERT: F 581 SER cc_start: 0.9526 (m) cc_final: 0.9011 (p) REVERT: G 62 PHE cc_start: 0.8885 (t80) cc_final: 0.8625 (t80) REVERT: G 188 ARG cc_start: 0.8338 (tpt90) cc_final: 0.8025 (tpt90) REVERT: G 212 ASN cc_start: 0.8294 (m-40) cc_final: 0.7739 (m110) REVERT: G 607 LEU cc_start: 0.9079 (mt) cc_final: 0.8741 (mt) REVERT: G 609 LEU cc_start: 0.8547 (tp) cc_final: 0.8337 (tp) REVERT: G 636 LEU cc_start: 0.9496 (tp) cc_final: 0.9202 (tp) REVERT: G 640 LEU cc_start: 0.9530 (mt) cc_final: 0.9246 (mt) REVERT: G 732 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.7207 (tt0) REVERT: G 764 LEU cc_start: 0.8825 (tp) cc_final: 0.8598 (pp) REVERT: G 765 ILE cc_start: 0.9327 (mt) cc_final: 0.9030 (mm) REVERT: G 994 ASN cc_start: 0.9051 (m-40) cc_final: 0.8172 (m110) REVERT: G 1129 LEU cc_start: 0.9271 (tp) cc_final: 0.9038 (tp) REVERT: G 1149 GLU cc_start: 0.7864 (tt0) cc_final: 0.7659 (tp30) REVERT: H 2010 GLN cc_start: 0.8737 (tm130) cc_final: 0.7709 (tm-30) REVERT: H 2011 GLU cc_start: 0.9012 (pp20) cc_final: 0.8765 (tm-30) REVERT: H 2014 ARG cc_start: 0.8176 (mtp85) cc_final: 0.7930 (mtp85) REVERT: H 2039 ILE cc_start: 0.8703 (mt) cc_final: 0.8496 (mm) REVERT: H 2058 LYS cc_start: 0.8958 (mtpt) cc_final: 0.8363 (pttt) REVERT: H 2069 GLN cc_start: 0.9337 (mm110) cc_final: 0.9013 (tp40) REVERT: H 2094 THR cc_start: 0.8805 (m) cc_final: 0.8602 (m) REVERT: H 2095 ASP cc_start: 0.8963 (m-30) cc_final: 0.8610 (m-30) REVERT: H 2109 ASN cc_start: 0.7955 (t0) cc_final: 0.7212 (t0) REVERT: H 2141 GLN cc_start: 0.7874 (mt0) cc_final: 0.6939 (mt0) REVERT: H 2147 ASP cc_start: 0.8255 (t70) cc_final: 0.7400 (t70) REVERT: H 2166 LEU cc_start: 0.9270 (mt) cc_final: 0.8906 (mt) REVERT: H 2205 GLN cc_start: 0.8671 (tt0) cc_final: 0.7674 (tt0) REVERT: H 2213 LEU cc_start: 0.8751 (mp) cc_final: 0.8298 (mt) REVERT: H 2278 HIS cc_start: 0.8452 (OUTLIER) cc_final: 0.8078 (p90) REVERT: H 2607 PHE cc_start: 0.8617 (m-80) cc_final: 0.7701 (m-80) REVERT: H 2801 TRP cc_start: 0.7502 (p-90) cc_final: 0.7157 (p-90) REVERT: H 2912 ASP cc_start: 0.7541 (m-30) cc_final: 0.6862 (p0) REVERT: H 2918 ILE cc_start: 0.8447 (mt) cc_final: 0.8166 (mt) REVERT: H 3094 TYR cc_start: 0.7853 (m-80) cc_final: 0.7383 (m-80) REVERT: H 3101 LEU cc_start: 0.9513 (mt) cc_final: 0.9131 (mm) REVERT: H 3109 TYR cc_start: 0.8832 (t80) cc_final: 0.8462 (t80) REVERT: H 3112 VAL cc_start: 0.9398 (p) cc_final: 0.9151 (p) REVERT: H 3141 ASN cc_start: 0.7519 (t0) cc_final: 0.6724 (t0) REVERT: H 3167 GLN cc_start: 0.9087 (mm-40) cc_final: 0.8876 (mm-40) REVERT: H 3174 ILE cc_start: 0.9137 (mm) cc_final: 0.8878 (mm) REVERT: H 3213 ASP cc_start: 0.9228 (t0) cc_final: 0.9028 (m-30) REVERT: I 153 LEU cc_start: 0.9450 (tp) cc_final: 0.8919 (tp) REVERT: I 156 TYR cc_start: 0.9207 (m-80) cc_final: 0.8876 (m-80) REVERT: I 193 TYR cc_start: 0.8765 (m-80) cc_final: 0.8210 (m-80) REVERT: I 261 ASP cc_start: 0.7325 (m-30) cc_final: 0.6711 (p0) REVERT: I 289 GLN cc_start: 0.9516 (tt0) cc_final: 0.9125 (tp-100) REVERT: I 298 LYS cc_start: 0.9069 (ptpp) cc_final: 0.8744 (mmtt) REVERT: I 301 LEU cc_start: 0.9648 (mt) cc_final: 0.9373 (mt) REVERT: I 376 LEU cc_start: 0.9486 (tp) cc_final: 0.9241 (pp) REVERT: I 402 LYS cc_start: 0.9713 (mmtt) cc_final: 0.9494 (tptt) REVERT: I 438 HIS cc_start: 0.8902 (p90) cc_final: 0.8619 (p-80) REVERT: I 441 LEU cc_start: 0.9399 (mt) cc_final: 0.8529 (mt) REVERT: I 442 TYR cc_start: 0.9089 (m-80) cc_final: 0.8463 (t80) REVERT: I 517 VAL cc_start: 0.8458 (t) cc_final: 0.8166 (p) REVERT: I 581 SER cc_start: 0.9324 (m) cc_final: 0.8664 (p) REVERT: J 62 PHE cc_start: 0.8790 (t80) cc_final: 0.8455 (t80) REVERT: J 188 ARG cc_start: 0.8361 (tpt90) cc_final: 0.7878 (tpt90) REVERT: J 202 TYR cc_start: 0.9361 (m-80) cc_final: 0.8903 (m-80) REVERT: J 293 TYR cc_start: 0.7326 (OUTLIER) cc_final: 0.6942 (m-80) REVERT: J 607 LEU cc_start: 0.9091 (mt) cc_final: 0.8748 (mt) REVERT: J 609 LEU cc_start: 0.8734 (tp) cc_final: 0.8462 (tp) REVERT: J 636 LEU cc_start: 0.9552 (tp) cc_final: 0.9155 (tp) REVERT: J 640 LEU cc_start: 0.9550 (mt) cc_final: 0.9267 (mt) REVERT: J 651 PHE cc_start: 0.9220 (t80) cc_final: 0.8923 (t80) REVERT: J 720 PHE cc_start: 0.8120 (m-80) cc_final: 0.7752 (m-80) REVERT: J 732 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7172 (tt0) REVERT: J 764 LEU cc_start: 0.8874 (tp) cc_final: 0.8552 (pp) REVERT: J 765 ILE cc_start: 0.9266 (mt) cc_final: 0.8920 (mm) REVERT: J 777 LEU cc_start: 0.9368 (mt) cc_final: 0.8983 (mt) REVERT: J 878 ASP cc_start: 0.8440 (OUTLIER) cc_final: 0.7587 (p0) REVERT: J 994 ASN cc_start: 0.9119 (m-40) cc_final: 0.8256 (m110) REVERT: J 1051 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8467 (mt-10) REVERT: K 2010 GLN cc_start: 0.8667 (tm130) cc_final: 0.8079 (tm-30) REVERT: K 2044 ASP cc_start: 0.8734 (m-30) cc_final: 0.8517 (m-30) REVERT: K 2060 ILE cc_start: 0.9002 (pp) cc_final: 0.8110 (mp) REVERT: K 2089 ASN cc_start: 0.7639 (m110) cc_final: 0.7244 (m110) REVERT: K 2095 ASP cc_start: 0.8785 (m-30) cc_final: 0.8446 (m-30) REVERT: K 2141 GLN cc_start: 0.8006 (mt0) cc_final: 0.7002 (mt0) REVERT: K 2144 LEU cc_start: 0.8119 (OUTLIER) cc_final: 0.7871 (pt) REVERT: K 2147 ASP cc_start: 0.8439 (t70) cc_final: 0.8069 (t70) REVERT: K 2205 GLN cc_start: 0.8644 (tt0) cc_final: 0.7561 (tt0) REVERT: K 2278 HIS cc_start: 0.8008 (OUTLIER) cc_final: 0.7629 (p90) REVERT: K 2695 PHE cc_start: 0.9233 (t80) cc_final: 0.8980 (t80) REVERT: K 2801 TRP cc_start: 0.7157 (p-90) cc_final: 0.6771 (p-90) REVERT: K 2882 THR cc_start: 0.8876 (m) cc_final: 0.8515 (m) REVERT: K 2886 LEU cc_start: 0.9454 (mt) cc_final: 0.8718 (mm) REVERT: K 3094 TYR cc_start: 0.7549 (m-80) cc_final: 0.7066 (m-80) REVERT: K 3101 LEU cc_start: 0.9454 (mt) cc_final: 0.9110 (mm) REVERT: K 3109 TYR cc_start: 0.9020 (t80) cc_final: 0.8652 (t80) REVERT: K 3112 VAL cc_start: 0.9235 (p) cc_final: 0.8953 (p) REVERT: K 3141 ASN cc_start: 0.7518 (t0) cc_final: 0.6840 (t0) REVERT: K 3174 ILE cc_start: 0.9295 (mm) cc_final: 0.9059 (mp) REVERT: L 153 LEU cc_start: 0.9474 (tp) cc_final: 0.8988 (tp) REVERT: L 193 TYR cc_start: 0.8880 (m-80) cc_final: 0.8420 (m-80) REVERT: L 261 ASP cc_start: 0.7463 (m-30) cc_final: 0.7148 (p0) REVERT: L 289 GLN cc_start: 0.9598 (tt0) cc_final: 0.9188 (tp40) REVERT: L 298 LYS cc_start: 0.9097 (ptpp) cc_final: 0.8676 (mmtt) REVERT: L 301 LEU cc_start: 0.9662 (mt) cc_final: 0.9377 (mt) REVERT: L 441 LEU cc_start: 0.9454 (mt) cc_final: 0.8653 (mt) REVERT: L 442 TYR cc_start: 0.9116 (m-80) cc_final: 0.8410 (t80) REVERT: L 517 VAL cc_start: 0.8416 (t) cc_final: 0.8114 (p) REVERT: L 581 SER cc_start: 0.9498 (m) cc_final: 0.9030 (p) REVERT: M 212 ASN cc_start: 0.8387 (m-40) cc_final: 0.7973 (m-40) REVERT: M 222 TYR cc_start: 0.8578 (OUTLIER) cc_final: 0.8149 (t80) REVERT: M 607 LEU cc_start: 0.9005 (mt) cc_final: 0.8793 (mt) REVERT: M 609 LEU cc_start: 0.8641 (tp) cc_final: 0.8194 (tp) REVERT: M 636 LEU cc_start: 0.9502 (tp) cc_final: 0.9203 (tp) REVERT: M 640 LEU cc_start: 0.9517 (mt) cc_final: 0.9204 (mt) REVERT: M 732 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6832 (tt0) REVERT: M 765 ILE cc_start: 0.9333 (mt) cc_final: 0.8988 (mm) REVERT: M 767 MET cc_start: 0.9012 (mpm) cc_final: 0.8696 (mmm) REVERT: M 777 LEU cc_start: 0.9272 (mt) cc_final: 0.8889 (mt) REVERT: M 878 ASP cc_start: 0.8640 (OUTLIER) cc_final: 0.8224 (p0) REVERT: M 994 ASN cc_start: 0.9102 (m-40) cc_final: 0.8258 (m-40) REVERT: M 1041 ASN cc_start: 0.8683 (t0) cc_final: 0.8426 (t0) REVERT: M 1051 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8683 (mt-10) REVERT: M 1089 ILE cc_start: 0.8798 (pp) cc_final: 0.8519 (pp) REVERT: N 2010 GLN cc_start: 0.8440 (tm130) cc_final: 0.7491 (tm-30) REVERT: N 2058 LYS cc_start: 0.8998 (mtpt) cc_final: 0.8119 (pttt) REVERT: N 2095 ASP cc_start: 0.8754 (m-30) cc_final: 0.8456 (m-30) REVERT: N 2141 GLN cc_start: 0.8100 (mt0) cc_final: 0.6536 (mt0) REVERT: N 2144 LEU cc_start: 0.8184 (OUTLIER) cc_final: 0.7870 (pt) REVERT: N 2147 ASP cc_start: 0.8346 (t70) cc_final: 0.8038 (t70) REVERT: N 2150 GLN cc_start: 0.9224 (mt0) cc_final: 0.8973 (mp10) REVERT: N 2159 ASN cc_start: 0.9266 (t0) cc_final: 0.9054 (t0) REVERT: N 2205 GLN cc_start: 0.8621 (tt0) cc_final: 0.7552 (tt0) REVERT: N 2278 HIS cc_start: 0.8635 (OUTLIER) cc_final: 0.8366 (p90) REVERT: N 2638 LEU cc_start: 0.9604 (mt) cc_final: 0.9393 (mt) REVERT: N 2801 TRP cc_start: 0.7291 (p-90) cc_final: 0.7026 (p-90) REVERT: N 2888 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8337 (mt-10) REVERT: N 2891 ASP cc_start: 0.6481 (p0) cc_final: 0.6268 (p0) REVERT: N 2912 ASP cc_start: 0.7838 (m-30) cc_final: 0.7271 (p0) REVERT: N 2918 ILE cc_start: 0.8250 (mt) cc_final: 0.8028 (mt) REVERT: N 3094 TYR cc_start: 0.7869 (m-80) cc_final: 0.7140 (m-80) REVERT: N 3109 TYR cc_start: 0.8959 (t80) cc_final: 0.8757 (t80) REVERT: N 3141 ASN cc_start: 0.7570 (t0) cc_final: 0.6747 (t0) REVERT: N 3167 GLN cc_start: 0.9046 (mm-40) cc_final: 0.8731 (mm-40) REVERT: N 3174 ILE cc_start: 0.9157 (mm) cc_final: 0.8819 (mm) REVERT: O 153 LEU cc_start: 0.9453 (tp) cc_final: 0.8914 (tp) REVERT: O 156 TYR cc_start: 0.9249 (m-80) cc_final: 0.8753 (m-80) REVERT: O 193 TYR cc_start: 0.8765 (m-80) cc_final: 0.8201 (m-80) REVERT: O 261 ASP cc_start: 0.7651 (m-30) cc_final: 0.7191 (p0) REVERT: O 287 GLU cc_start: 0.9705 (mm-30) cc_final: 0.9449 (tm-30) REVERT: O 289 GLN cc_start: 0.9540 (tt0) cc_final: 0.9203 (tp40) REVERT: O 298 LYS cc_start: 0.9061 (ptpp) cc_final: 0.8571 (mmtt) REVERT: O 376 LEU cc_start: 0.9504 (tp) cc_final: 0.9288 (pp) REVERT: O 402 LYS cc_start: 0.9660 (mmtt) cc_final: 0.9435 (tptt) REVERT: O 438 HIS cc_start: 0.8913 (p90) cc_final: 0.8668 (p-80) REVERT: O 441 LEU cc_start: 0.9524 (mt) cc_final: 0.9041 (mp) REVERT: O 442 TYR cc_start: 0.8997 (m-80) cc_final: 0.8266 (t80) REVERT: O 517 VAL cc_start: 0.8152 (t) cc_final: 0.7850 (p) REVERT: O 581 SER cc_start: 0.9397 (m) cc_final: 0.8880 (p) outliers start: 200 outliers final: 41 residues processed: 3794 average time/residue: 0.9094 time to fit residues: 5853.9487 Evaluate side-chains 2500 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 2439 time to evaluate : 7.877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 987 optimal weight: 0.9980 chunk 886 optimal weight: 20.0000 chunk 492 optimal weight: 4.9990 chunk 302 optimal weight: 0.5980 chunk 598 optimal weight: 0.9990 chunk 473 optimal weight: 4.9990 chunk 917 optimal weight: 5.9990 chunk 354 optimal weight: 2.9990 chunk 557 optimal weight: 0.7980 chunk 682 optimal weight: 10.0000 chunk 1062 optimal weight: 4.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 597 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 933 GLN A1057 ASN A1070 ASN A1105 ASN A1116 GLN B2054 GLN B2192 GLN B2230 ASN ** B2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2581 GLN ** B2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2659 ASN ** B2714 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2795 ASN B2806 ASN ** B2916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2961 GLN B3059 GLN B3100 GLN ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3323 ASN C 418 ASN ** D 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 933 GLN D1057 ASN D1070 ASN E2054 GLN E2192 GLN E2230 ASN ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2659 ASN ** E2714 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2795 ASN E2806 ASN E2899 GLN E2916 GLN E3059 GLN ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3323 ASN F 418 ASN G 76 HIS G 591 ASN ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 873 ASN G1105 ASN G1116 GLN H2054 GLN H2192 GLN H2230 ASN ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2659 ASN ** H2714 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2795 ASN H2806 ASN H2899 GLN ** H2916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3059 GLN ** H3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3323 ASN I 418 ASN I 574 ASN J 76 HIS J 212 ASN J 295 GLN ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 848 ASN J1050 HIS J1057 ASN J1116 GLN K2054 GLN K2141 GLN K2192 GLN K2230 ASN ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K2659 ASN ** K2714 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2795 ASN K2899 GLN K2961 GLN K3059 GLN ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3323 ASN L 418 ASN M 76 HIS M 97 GLN M 228 GLN ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M1116 GLN M1158 GLN N2054 GLN N2073 GLN N2230 ASN ** N2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N2659 ASN N2795 ASN N2806 ASN N2899 GLN N2961 GLN N3059 GLN N3100 GLN ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N3323 ASN O 418 ASN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7023 moved from start: 0.4095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 95965 Z= 0.241 Angle : 0.836 9.693 130000 Z= 0.448 Chirality : 0.047 0.246 14420 Planarity : 0.005 0.064 16865 Dihedral : 7.351 38.524 12800 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 11.86 Ramachandran Plot: Outliers : 0.40 % Allowed : 7.92 % Favored : 91.68 % Rotamer: Outliers : 0.10 % Allowed : 3.72 % Favored : 96.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 1.25 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.37 (0.07), residues: 11720 helix: -1.00 (0.07), residues: 5215 sheet: -1.13 (0.18), residues: 670 loop : -2.17 (0.08), residues: 5835 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.003 TRP J 654 HIS 0.012 0.002 HIS A 605 PHE 0.021 0.002 PHE M 838 TYR 0.034 0.002 TYR C 369 ARG 0.012 0.001 ARG E2570 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2776 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2766 time to evaluate : 7.867 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 212 ASN cc_start: 0.8306 (m-40) cc_final: 0.8103 (m-40) REVERT: A 264 ILE cc_start: 0.8184 (mp) cc_final: 0.7884 (mp) REVERT: A 615 MET cc_start: 0.8995 (ptp) cc_final: 0.8709 (ptt) REVERT: A 636 LEU cc_start: 0.9441 (tp) cc_final: 0.9164 (tp) REVERT: A 640 LEU cc_start: 0.9576 (mt) cc_final: 0.9306 (mt) REVERT: A 767 MET cc_start: 0.9071 (mmp) cc_final: 0.8562 (mmm) REVERT: A 843 ASN cc_start: 0.5877 (t0) cc_final: 0.5224 (t0) REVERT: A 867 TRP cc_start: 0.8399 (m-10) cc_final: 0.8056 (m-10) REVERT: A 968 THR cc_start: 0.8082 (m) cc_final: 0.7805 (p) REVERT: A 1050 HIS cc_start: 0.8860 (m170) cc_final: 0.8643 (m170) REVERT: A 1052 TYR cc_start: 0.8562 (t80) cc_final: 0.8001 (t80) REVERT: A 1113 ARG cc_start: 0.7456 (mtm110) cc_final: 0.7205 (mtp180) REVERT: A 1116 GLN cc_start: 0.9183 (mt0) cc_final: 0.8833 (mm-40) REVERT: A 1149 GLU cc_start: 0.7946 (tt0) cc_final: 0.7546 (tp30) REVERT: B 2001 MET cc_start: 0.9216 (tmm) cc_final: 0.8870 (tmm) REVERT: B 2021 TYR cc_start: 0.8674 (t80) cc_final: 0.8286 (t80) REVERT: B 2039 ILE cc_start: 0.8977 (mm) cc_final: 0.8634 (mm) REVERT: B 2044 ASP cc_start: 0.9008 (m-30) cc_final: 0.8747 (m-30) REVERT: B 2047 ASP cc_start: 0.9320 (t70) cc_final: 0.9022 (t70) REVERT: B 2060 ILE cc_start: 0.8917 (pt) cc_final: 0.8470 (mp) REVERT: B 2063 ARG cc_start: 0.8229 (ttp80) cc_final: 0.8028 (ttp80) REVERT: B 2077 ARG cc_start: 0.8654 (tpt90) cc_final: 0.8009 (tpt90) REVERT: B 2095 ASP cc_start: 0.8398 (m-30) cc_final: 0.8064 (m-30) REVERT: B 2111 GLN cc_start: 0.9229 (pp30) cc_final: 0.9022 (pp30) REVERT: B 2141 GLN cc_start: 0.7938 (mt0) cc_final: 0.7112 (mt0) REVERT: B 2202 ASP cc_start: 0.9011 (t0) cc_final: 0.8355 (t0) REVERT: B 2205 GLN cc_start: 0.8478 (tt0) cc_final: 0.7542 (tt0) REVERT: B 2237 ARG cc_start: 0.8776 (mmm-85) cc_final: 0.8513 (mmm-85) REVERT: B 2240 MET cc_start: 0.8490 (tmm) cc_final: 0.8207 (tmm) REVERT: B 2243 ASN cc_start: 0.8788 (t0) cc_final: 0.8450 (t0) REVERT: B 2324 MET cc_start: 0.2458 (mmt) cc_final: 0.1740 (mpp) REVERT: B 2607 PHE cc_start: 0.8674 (m-80) cc_final: 0.7707 (m-80) REVERT: B 2609 GLU cc_start: 0.8502 (tt0) cc_final: 0.8230 (tt0) REVERT: B 2636 LYS cc_start: 0.9369 (mtpp) cc_final: 0.9167 (tppt) REVERT: B 2651 LEU cc_start: 0.9151 (tp) cc_final: 0.8923 (tp) REVERT: B 2837 MET cc_start: 0.7031 (mtm) cc_final: 0.6635 (ttm) REVERT: B 2864 PRO cc_start: 0.9095 (Cg_exo) cc_final: 0.8661 (Cg_endo) REVERT: B 2891 ASP cc_start: 0.8928 (t0) cc_final: 0.8381 (t0) REVERT: B 2912 ASP cc_start: 0.8240 (m-30) cc_final: 0.7460 (p0) REVERT: B 2943 LYS cc_start: 0.8834 (mptt) cc_final: 0.8388 (mmtm) REVERT: B 3076 GLN cc_start: 0.8781 (pt0) cc_final: 0.8577 (pp30) REVERT: B 3097 LEU cc_start: 0.9225 (mt) cc_final: 0.8984 (mt) REVERT: B 3101 LEU cc_start: 0.9640 (mm) cc_final: 0.9358 (mm) REVERT: B 3129 LEU cc_start: 0.8534 (mt) cc_final: 0.8305 (mt) REVERT: B 3141 ASN cc_start: 0.7521 (t0) cc_final: 0.7158 (t0) REVERT: B 3161 GLU cc_start: 0.9626 (tm-30) cc_final: 0.9377 (tm-30) REVERT: B 3201 ILE cc_start: 0.9331 (mp) cc_final: 0.8997 (mp) REVERT: B 3339 LYS cc_start: 0.9538 (mptt) cc_final: 0.9313 (mmtm) REVERT: C 137 CYS cc_start: 0.8322 (t) cc_final: 0.8092 (t) REVERT: C 156 TYR cc_start: 0.9188 (m-80) cc_final: 0.8795 (m-80) REVERT: C 193 TYR cc_start: 0.8845 (m-80) cc_final: 0.8503 (m-80) REVERT: C 289 GLN cc_start: 0.9618 (tt0) cc_final: 0.9326 (tp40) REVERT: C 298 LYS cc_start: 0.9187 (ptpp) cc_final: 0.8701 (mmtt) REVERT: C 301 LEU cc_start: 0.9373 (mt) cc_final: 0.9063 (mt) REVERT: C 376 LEU cc_start: 0.9656 (tp) cc_final: 0.9328 (pp) REVERT: C 441 LEU cc_start: 0.9605 (mt) cc_final: 0.8979 (mt) REVERT: C 442 TYR cc_start: 0.8885 (m-80) cc_final: 0.8207 (t80) REVERT: C 581 SER cc_start: 0.9037 (m) cc_final: 0.8327 (p) REVERT: C 601 TYR cc_start: 0.7321 (m-80) cc_final: 0.6957 (m-80) REVERT: C 612 MET cc_start: 0.9278 (mmm) cc_final: 0.8841 (ttt) REVERT: D 62 PHE cc_start: 0.7927 (t80) cc_final: 0.7518 (t80) REVERT: D 63 ASP cc_start: 0.7425 (m-30) cc_final: 0.6644 (p0) REVERT: D 168 LYS cc_start: 0.9300 (mttm) cc_final: 0.9001 (mmtt) REVERT: D 202 TYR cc_start: 0.9355 (m-80) cc_final: 0.8916 (m-80) REVERT: D 285 LYS cc_start: 0.8796 (ptmt) cc_final: 0.8505 (pttp) REVERT: D 607 LEU cc_start: 0.9116 (mt) cc_final: 0.8689 (mt) REVERT: D 636 LEU cc_start: 0.9471 (tp) cc_final: 0.9239 (tp) REVERT: D 640 LEU cc_start: 0.9575 (mt) cc_final: 0.9327 (mt) REVERT: D 651 PHE cc_start: 0.9412 (t80) cc_final: 0.9153 (t80) REVERT: D 821 LEU cc_start: 0.8736 (mm) cc_final: 0.8378 (mm) REVERT: D 873 ASN cc_start: 0.7081 (m-40) cc_final: 0.5473 (m-40) REVERT: D 994 ASN cc_start: 0.8755 (m-40) cc_final: 0.8242 (m110) REVERT: D 1051 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8932 (mt-10) REVERT: D 1116 GLN cc_start: 0.9030 (mt0) cc_final: 0.8723 (mm-40) REVERT: D 1132 MET cc_start: 0.8982 (mtm) cc_final: 0.8723 (mtm) REVERT: D 1135 LEU cc_start: 0.8681 (pp) cc_final: 0.8353 (tt) REVERT: D 1149 GLU cc_start: 0.7763 (tt0) cc_final: 0.7368 (tp30) REVERT: E 2001 MET cc_start: 0.8999 (tmm) cc_final: 0.8346 (tmm) REVERT: E 2009 LEU cc_start: 0.9152 (mm) cc_final: 0.8891 (mm) REVERT: E 2021 TYR cc_start: 0.8235 (t80) cc_final: 0.7881 (t80) REVERT: E 2039 ILE cc_start: 0.9132 (mm) cc_final: 0.8863 (mm) REVERT: E 2044 ASP cc_start: 0.8806 (m-30) cc_final: 0.8469 (m-30) REVERT: E 2060 ILE cc_start: 0.8646 (pt) cc_final: 0.8221 (mp) REVERT: E 2069 GLN cc_start: 0.9310 (mm110) cc_final: 0.9061 (tp40) REVERT: E 2095 ASP cc_start: 0.8695 (m-30) cc_final: 0.8383 (m-30) REVERT: E 2102 ARG cc_start: 0.7311 (mtt-85) cc_final: 0.7073 (mtt-85) REVERT: E 2141 GLN cc_start: 0.7554 (mt0) cc_final: 0.7343 (mt0) REVERT: E 2144 LEU cc_start: 0.8351 (pp) cc_final: 0.7899 (pt) REVERT: E 2202 ASP cc_start: 0.9185 (t0) cc_final: 0.8893 (t0) REVERT: E 2205 GLN cc_start: 0.8619 (tt0) cc_final: 0.7933 (tt0) REVERT: E 2607 PHE cc_start: 0.8838 (m-80) cc_final: 0.8623 (m-80) REVERT: E 2609 GLU cc_start: 0.8605 (tt0) cc_final: 0.8135 (tt0) REVERT: E 2651 LEU cc_start: 0.8941 (tp) cc_final: 0.8627 (tp) REVERT: E 2802 ASP cc_start: 0.9284 (t0) cc_final: 0.8910 (t0) REVERT: E 2859 ASN cc_start: 0.8929 (t0) cc_final: 0.8401 (t0) REVERT: E 2891 ASP cc_start: 0.8492 (t0) cc_final: 0.7879 (t0) REVERT: E 2912 ASP cc_start: 0.8167 (m-30) cc_final: 0.7444 (p0) REVERT: E 2922 LYS cc_start: 0.8776 (mtmt) cc_final: 0.8541 (mtmt) REVERT: E 2961 GLN cc_start: 0.8707 (mm110) cc_final: 0.8446 (mt0) REVERT: E 3010 ILE cc_start: 0.9080 (mt) cc_final: 0.8718 (tt) REVERT: E 3097 LEU cc_start: 0.9330 (mt) cc_final: 0.9088 (mt) REVERT: E 3101 LEU cc_start: 0.9576 (mm) cc_final: 0.9167 (mm) REVERT: E 3109 TYR cc_start: 0.9147 (t80) cc_final: 0.8918 (t80) REVERT: E 3141 ASN cc_start: 0.7866 (t0) cc_final: 0.7633 (t0) REVERT: E 3148 MET cc_start: 0.7262 (ttt) cc_final: 0.6229 (ttt) REVERT: E 3151 GLU cc_start: 0.9363 (mp0) cc_final: 0.9050 (pm20) REVERT: E 3161 GLU cc_start: 0.9589 (tm-30) cc_final: 0.9242 (tm-30) REVERT: E 3174 ILE cc_start: 0.9146 (mm) cc_final: 0.8909 (mp) REVERT: E 3201 ILE cc_start: 0.9687 (mt) cc_final: 0.9027 (mp) REVERT: F 137 CYS cc_start: 0.8886 (t) cc_final: 0.8666 (t) REVERT: F 156 TYR cc_start: 0.9161 (m-80) cc_final: 0.8818 (m-80) REVERT: F 183 LEU cc_start: 0.7589 (mp) cc_final: 0.7368 (mt) REVERT: F 193 TYR cc_start: 0.9044 (m-80) cc_final: 0.8750 (m-80) REVERT: F 298 LYS cc_start: 0.9220 (ptpp) cc_final: 0.8792 (mmtt) REVERT: F 341 PHE cc_start: 0.9314 (m-80) cc_final: 0.9008 (m-80) REVERT: F 376 LEU cc_start: 0.9579 (tp) cc_final: 0.9234 (pp) REVERT: F 402 LYS cc_start: 0.9650 (mmtt) cc_final: 0.9393 (tptp) REVERT: F 422 MET cc_start: 0.8692 (ppp) cc_final: 0.8448 (ppp) REVERT: F 441 LEU cc_start: 0.9606 (mt) cc_final: 0.9145 (mt) REVERT: F 442 TYR cc_start: 0.8971 (m-80) cc_final: 0.8310 (t80) REVERT: F 560 THR cc_start: 0.9427 (t) cc_final: 0.8974 (t) REVERT: F 581 SER cc_start: 0.9049 (m) cc_final: 0.8325 (p) REVERT: G 63 ASP cc_start: 0.7507 (m-30) cc_final: 0.7171 (m-30) REVERT: G 71 ARG cc_start: 0.8750 (mtt180) cc_final: 0.8169 (mmm160) REVERT: G 212 ASN cc_start: 0.7892 (m110) cc_final: 0.7630 (m-40) REVERT: G 272 ARG cc_start: 0.8524 (ttp-170) cc_final: 0.8234 (ttp-170) REVERT: G 607 LEU cc_start: 0.9118 (mt) cc_final: 0.8722 (mt) REVERT: G 636 LEU cc_start: 0.9474 (tp) cc_final: 0.9243 (tp) REVERT: G 640 LEU cc_start: 0.9561 (mt) cc_final: 0.9346 (mt) REVERT: G 649 GLU cc_start: 0.9250 (mp0) cc_final: 0.8898 (pm20) REVERT: G 651 PHE cc_start: 0.9455 (t80) cc_final: 0.9235 (t80) REVERT: G 765 ILE cc_start: 0.9210 (mt) cc_final: 0.8750 (mm) REVERT: G 766 LEU cc_start: 0.9450 (tt) cc_final: 0.9206 (tt) REVERT: G 783 PHE cc_start: 0.8111 (t80) cc_final: 0.7263 (t80) REVERT: G 807 LEU cc_start: 0.9675 (pp) cc_final: 0.9400 (tp) REVERT: G 834 MET cc_start: 0.9528 (mpp) cc_final: 0.9173 (mpp) REVERT: G 843 ASN cc_start: 0.6080 (t0) cc_final: 0.4360 (t0) REVERT: G 968 THR cc_start: 0.8321 (m) cc_final: 0.8029 (p) REVERT: G 994 ASN cc_start: 0.8651 (m-40) cc_final: 0.8083 (m110) REVERT: G 1047 ASP cc_start: 0.9230 (t0) cc_final: 0.8422 (t0) REVERT: G 1052 TYR cc_start: 0.8287 (t80) cc_final: 0.8046 (t80) REVERT: G 1116 GLN cc_start: 0.9228 (mt0) cc_final: 0.8831 (mm-40) REVERT: G 1149 GLU cc_start: 0.8012 (tt0) cc_final: 0.7611 (tp30) REVERT: G 1152 MET cc_start: 0.6367 (tmm) cc_final: 0.6051 (tmm) REVERT: H 2001 MET cc_start: 0.9058 (tmm) cc_final: 0.8575 (tmm) REVERT: H 2039 ILE cc_start: 0.8689 (mt) cc_final: 0.8442 (mm) REVERT: H 2044 ASP cc_start: 0.8732 (m-30) cc_final: 0.8463 (m-30) REVERT: H 2060 ILE cc_start: 0.8882 (pt) cc_final: 0.8417 (mp) REVERT: H 2069 GLN cc_start: 0.9356 (mm110) cc_final: 0.9007 (tp40) REVERT: H 2072 GLN cc_start: 0.9057 (tt0) cc_final: 0.8761 (tt0) REVERT: H 2094 THR cc_start: 0.8978 (m) cc_final: 0.8776 (m) REVERT: H 2095 ASP cc_start: 0.8887 (m-30) cc_final: 0.8397 (m-30) REVERT: H 2141 GLN cc_start: 0.8075 (mt0) cc_final: 0.7510 (mt0) REVERT: H 2144 LEU cc_start: 0.8482 (pp) cc_final: 0.7883 (pt) REVERT: H 2202 ASP cc_start: 0.9032 (t0) cc_final: 0.8788 (t0) REVERT: H 2205 GLN cc_start: 0.8509 (tt0) cc_final: 0.7908 (tt0) REVERT: H 2237 ARG cc_start: 0.8620 (mmm-85) cc_final: 0.8403 (mmm-85) REVERT: H 2535 GLN cc_start: 0.8707 (pm20) cc_final: 0.8095 (pp30) REVERT: H 2607 PHE cc_start: 0.8732 (m-80) cc_final: 0.7766 (m-80) REVERT: H 2837 MET cc_start: 0.7577 (mtm) cc_final: 0.7299 (ttm) REVERT: H 2864 PRO cc_start: 0.9048 (Cg_exo) cc_final: 0.8401 (Cg_endo) REVERT: H 2891 ASP cc_start: 0.8989 (t0) cc_final: 0.8481 (t0) REVERT: H 2912 ASP cc_start: 0.8092 (m-30) cc_final: 0.7260 (p0) REVERT: H 3109 TYR cc_start: 0.9047 (t80) cc_final: 0.8710 (t80) REVERT: H 3141 ASN cc_start: 0.7718 (t0) cc_final: 0.7199 (t0) REVERT: H 3167 GLN cc_start: 0.9262 (mm-40) cc_final: 0.8902 (mm-40) REVERT: H 3201 ILE cc_start: 0.9252 (mp) cc_final: 0.8838 (mp) REVERT: I 137 CYS cc_start: 0.8544 (t) cc_final: 0.8308 (t) REVERT: I 156 TYR cc_start: 0.9198 (m-80) cc_final: 0.8890 (m-80) REVERT: I 183 LEU cc_start: 0.7496 (mp) cc_final: 0.7244 (mt) REVERT: I 193 TYR cc_start: 0.8880 (m-80) cc_final: 0.8533 (m-80) REVERT: I 289 GLN cc_start: 0.9596 (tt0) cc_final: 0.9260 (tp40) REVERT: I 298 LYS cc_start: 0.9220 (ptpp) cc_final: 0.8771 (mmtt) REVERT: I 301 LEU cc_start: 0.9455 (mt) cc_final: 0.9242 (mt) REVERT: I 335 PHE cc_start: 0.8140 (m-80) cc_final: 0.7446 (m-80) REVERT: I 341 PHE cc_start: 0.8812 (m-80) cc_final: 0.8103 (m-80) REVERT: I 376 LEU cc_start: 0.9550 (tp) cc_final: 0.9246 (pp) REVERT: I 402 LYS cc_start: 0.9699 (mmtt) cc_final: 0.9474 (tptt) REVERT: I 441 LEU cc_start: 0.9481 (mt) cc_final: 0.8884 (mt) REVERT: I 442 TYR cc_start: 0.8898 (m-80) cc_final: 0.8198 (t80) REVERT: I 564 VAL cc_start: 0.9006 (m) cc_final: 0.8792 (m) REVERT: I 581 SER cc_start: 0.9029 (m) cc_final: 0.8216 (p) REVERT: I 612 MET cc_start: 0.9321 (mmm) cc_final: 0.8934 (ttt) REVERT: J 202 TYR cc_start: 0.9269 (m-80) cc_final: 0.8802 (m-80) REVERT: J 285 LYS cc_start: 0.8914 (ptmt) cc_final: 0.8682 (pttp) REVERT: J 640 LEU cc_start: 0.9526 (mt) cc_final: 0.9309 (mt) REVERT: J 649 GLU cc_start: 0.9072 (mp0) cc_final: 0.8760 (pm20) REVERT: J 651 PHE cc_start: 0.9463 (t80) cc_final: 0.9083 (t80) REVERT: J 655 LEU cc_start: 0.8452 (mm) cc_final: 0.7955 (mm) REVERT: J 766 LEU cc_start: 0.9493 (tt) cc_final: 0.9198 (tt) REVERT: J 812 LEU cc_start: 0.9189 (mt) cc_final: 0.8714 (mt) REVERT: J 821 LEU cc_start: 0.8905 (mm) cc_final: 0.8610 (mm) REVERT: J 873 ASN cc_start: 0.7772 (m-40) cc_final: 0.6445 (m-40) REVERT: J 994 ASN cc_start: 0.8766 (m-40) cc_final: 0.8265 (m110) REVERT: J 1050 HIS cc_start: 0.8668 (m90) cc_final: 0.8226 (m170) REVERT: J 1116 GLN cc_start: 0.9324 (mt0) cc_final: 0.8793 (mm-40) REVERT: K 2001 MET cc_start: 0.8965 (tmm) cc_final: 0.8552 (tmm) REVERT: K 2008 LYS cc_start: 0.9127 (tptp) cc_final: 0.8898 (tptp) REVERT: K 2009 LEU cc_start: 0.9000 (mm) cc_final: 0.8746 (mm) REVERT: K 2021 TYR cc_start: 0.8375 (t80) cc_final: 0.7858 (t80) REVERT: K 2039 ILE cc_start: 0.9186 (mm) cc_final: 0.8757 (mm) REVERT: K 2040 LYS cc_start: 0.6971 (mmtt) cc_final: 0.6701 (mmtt) REVERT: K 2044 ASP cc_start: 0.8551 (m-30) cc_final: 0.8340 (m-30) REVERT: K 2060 ILE cc_start: 0.8815 (pt) cc_final: 0.8379 (mp) REVERT: K 2095 ASP cc_start: 0.8614 (m-30) cc_final: 0.8310 (m-30) REVERT: K 2150 GLN cc_start: 0.9180 (mp10) cc_final: 0.8760 (mp10) REVERT: K 2158 ASN cc_start: 0.9080 (m-40) cc_final: 0.8869 (t0) REVERT: K 2162 GLU cc_start: 0.8549 (tt0) cc_final: 0.8140 (tt0) REVERT: K 2195 ARG cc_start: 0.8609 (mpp80) cc_final: 0.8001 (mpp80) REVERT: K 2202 ASP cc_start: 0.8998 (t0) cc_final: 0.8238 (t0) REVERT: K 2205 GLN cc_start: 0.8253 (tt0) cc_final: 0.7428 (tt0) REVERT: K 2237 ARG cc_start: 0.8694 (mmm-85) cc_final: 0.8438 (mmm-85) REVERT: K 2241 MET cc_start: 0.8151 (tmm) cc_final: 0.7496 (tmm) REVERT: K 2607 PHE cc_start: 0.8730 (m-80) cc_final: 0.7620 (m-80) REVERT: K 2609 GLU cc_start: 0.8551 (tt0) cc_final: 0.8300 (tt0) REVERT: K 2636 LYS cc_start: 0.9452 (mtpp) cc_final: 0.9207 (tppt) REVERT: K 2642 PHE cc_start: 0.9368 (m-80) cc_final: 0.8943 (m-80) REVERT: K 2859 ASN cc_start: 0.8953 (t0) cc_final: 0.8241 (t0) REVERT: K 2864 PRO cc_start: 0.8949 (Cg_exo) cc_final: 0.8588 (Cg_endo) REVERT: K 2874 GLU cc_start: 0.9101 (pp20) cc_final: 0.8841 (pp20) REVERT: K 2891 ASP cc_start: 0.8787 (t0) cc_final: 0.8217 (t0) REVERT: K 2912 ASP cc_start: 0.8250 (m-30) cc_final: 0.7543 (p0) REVERT: K 2922 LYS cc_start: 0.8474 (mtmm) cc_final: 0.8075 (mttp) REVERT: K 2938 ARG cc_start: 0.8268 (ttp-110) cc_final: 0.7873 (ttp-110) REVERT: K 3010 ILE cc_start: 0.8978 (mt) cc_final: 0.8767 (pt) REVERT: K 3071 GLU cc_start: 0.8218 (mp0) cc_final: 0.8003 (mp0) REVERT: K 3101 LEU cc_start: 0.9628 (mt) cc_final: 0.9387 (mt) REVERT: K 3109 TYR cc_start: 0.9160 (t80) cc_final: 0.8886 (t80) REVERT: K 3141 ASN cc_start: 0.7723 (t0) cc_final: 0.7217 (t0) REVERT: K 3148 MET cc_start: 0.7053 (ttt) cc_final: 0.6473 (ttt) REVERT: K 3151 GLU cc_start: 0.9492 (mp0) cc_final: 0.9148 (pm20) REVERT: K 3161 GLU cc_start: 0.9582 (tm-30) cc_final: 0.9274 (tm-30) REVERT: L 137 CYS cc_start: 0.8521 (t) cc_final: 0.8260 (t) REVERT: L 185 THR cc_start: 0.8877 (m) cc_final: 0.8593 (m) REVERT: L 193 TYR cc_start: 0.9086 (m-80) cc_final: 0.8864 (m-80) REVERT: L 289 GLN cc_start: 0.9642 (tt0) cc_final: 0.9398 (tp40) REVERT: L 298 LYS cc_start: 0.9118 (ptpp) cc_final: 0.8662 (mmtt) REVERT: L 341 PHE cc_start: 0.9276 (m-80) cc_final: 0.8840 (m-80) REVERT: L 441 LEU cc_start: 0.9588 (mt) cc_final: 0.9031 (mp) REVERT: L 442 TYR cc_start: 0.8864 (m-80) cc_final: 0.8180 (t80) REVERT: L 581 SER cc_start: 0.9437 (m) cc_final: 0.9023 (p) REVERT: L 612 MET cc_start: 0.9070 (mmm) cc_final: 0.8725 (ttt) REVERT: M 63 ASP cc_start: 0.7034 (m-30) cc_final: 0.6628 (p0) REVERT: M 168 LYS cc_start: 0.9070 (mttm) cc_final: 0.8807 (mmtt) REVERT: M 285 LYS cc_start: 0.8956 (ptmt) cc_final: 0.8723 (pttp) REVERT: M 607 LEU cc_start: 0.9018 (mt) cc_final: 0.8776 (mt) REVERT: M 636 LEU cc_start: 0.9490 (tp) cc_final: 0.9270 (tp) REVERT: M 640 LEU cc_start: 0.9584 (mt) cc_final: 0.9365 (mt) REVERT: M 649 GLU cc_start: 0.9222 (mp0) cc_final: 0.8930 (pm20) REVERT: M 651 PHE cc_start: 0.9525 (t80) cc_final: 0.9120 (t80) REVERT: M 655 LEU cc_start: 0.8636 (mm) cc_final: 0.8327 (mm) REVERT: M 766 LEU cc_start: 0.9502 (tt) cc_final: 0.9094 (tt) REVERT: M 777 LEU cc_start: 0.9337 (mt) cc_final: 0.9080 (mt) REVERT: M 803 LEU cc_start: 0.9704 (mp) cc_final: 0.9477 (mp) REVERT: M 812 LEU cc_start: 0.9054 (mt) cc_final: 0.8302 (tp) REVERT: M 873 ASN cc_start: 0.7238 (m-40) cc_final: 0.6640 (m-40) REVERT: M 994 ASN cc_start: 0.8688 (m-40) cc_final: 0.8206 (m110) REVERT: M 1007 LEU cc_start: 0.9343 (tp) cc_final: 0.9117 (tt) REVERT: M 1113 ARG cc_start: 0.7395 (mtm110) cc_final: 0.7174 (mtm180) REVERT: M 1144 LYS cc_start: 0.9608 (ptmm) cc_final: 0.9325 (ptmm) REVERT: N 2001 MET cc_start: 0.8913 (tmm) cc_final: 0.8427 (tmm) REVERT: N 2032 PHE cc_start: 0.8588 (m-80) cc_final: 0.8386 (m-80) REVERT: N 2044 ASP cc_start: 0.8712 (m-30) cc_final: 0.8388 (m-30) REVERT: N 2060 ILE cc_start: 0.8844 (pt) cc_final: 0.8410 (mp) REVERT: N 2095 ASP cc_start: 0.8453 (m-30) cc_final: 0.8119 (m-30) REVERT: N 2141 GLN cc_start: 0.7725 (mt0) cc_final: 0.6872 (mt0) REVERT: N 2144 LEU cc_start: 0.8273 (pp) cc_final: 0.7977 (pt) REVERT: N 2202 ASP cc_start: 0.9121 (t0) cc_final: 0.8847 (t0) REVERT: N 2205 GLN cc_start: 0.8397 (tt0) cc_final: 0.7597 (tt0) REVERT: N 2237 ARG cc_start: 0.8734 (mmm-85) cc_final: 0.8395 (mmm-85) REVERT: N 2607 PHE cc_start: 0.8664 (m-80) cc_final: 0.7581 (m-80) REVERT: N 2609 GLU cc_start: 0.8563 (tt0) cc_final: 0.8278 (tt0) REVERT: N 2636 LYS cc_start: 0.9570 (mtpp) cc_final: 0.9253 (tppt) REVERT: N 2642 PHE cc_start: 0.9486 (m-80) cc_final: 0.9273 (m-80) REVERT: N 2704 ASP cc_start: 0.8741 (m-30) cc_final: 0.8323 (m-30) REVERT: N 2864 PRO cc_start: 0.9263 (Cg_exo) cc_final: 0.8560 (Cg_endo) REVERT: N 2883 LEU cc_start: 0.9321 (mt) cc_final: 0.9104 (mt) REVERT: N 2912 ASP cc_start: 0.8287 (m-30) cc_final: 0.7678 (p0) REVERT: N 2974 MET cc_start: 0.6644 (mmm) cc_final: 0.6311 (mmm) REVERT: N 3009 MET cc_start: 0.9211 (tmm) cc_final: 0.8835 (tmm) REVERT: N 3109 TYR cc_start: 0.9077 (t80) cc_final: 0.8872 (t80) REVERT: N 3129 LEU cc_start: 0.8820 (mt) cc_final: 0.8547 (mt) REVERT: N 3141 ASN cc_start: 0.7645 (t0) cc_final: 0.7423 (t0) REVERT: N 3148 MET cc_start: 0.6991 (ttt) cc_final: 0.6523 (ttt) REVERT: N 3151 GLU cc_start: 0.9626 (mp0) cc_final: 0.9382 (pm20) REVERT: N 3164 TYR cc_start: 0.9455 (t80) cc_final: 0.9099 (t80) REVERT: N 3201 ILE cc_start: 0.9400 (mp) cc_final: 0.9115 (mp) REVERT: N 3309 GLU cc_start: 0.8060 (tt0) cc_final: 0.7594 (tt0) REVERT: O 137 CYS cc_start: 0.8388 (t) cc_final: 0.8175 (t) REVERT: O 156 TYR cc_start: 0.9146 (m-80) cc_final: 0.8672 (m-80) REVERT: O 183 LEU cc_start: 0.6949 (mp) cc_final: 0.6712 (mt) REVERT: O 185 THR cc_start: 0.8831 (m) cc_final: 0.8619 (m) REVERT: O 187 MET cc_start: 0.7430 (mmt) cc_final: 0.7102 (mmt) REVERT: O 193 TYR cc_start: 0.9054 (m-80) cc_final: 0.8748 (m-80) REVERT: O 289 GLN cc_start: 0.9646 (tt0) cc_final: 0.9394 (tp40) REVERT: O 298 LYS cc_start: 0.9173 (ptpp) cc_final: 0.8720 (mmtt) REVERT: O 301 LEU cc_start: 0.9627 (mt) cc_final: 0.9405 (mt) REVERT: O 341 PHE cc_start: 0.9423 (m-80) cc_final: 0.9024 (m-80) REVERT: O 376 LEU cc_start: 0.9552 (tp) cc_final: 0.9230 (pp) REVERT: O 402 LYS cc_start: 0.9659 (mmtt) cc_final: 0.9427 (tptt) REVERT: O 441 LEU cc_start: 0.9526 (mt) cc_final: 0.9121 (mp) REVERT: O 442 TYR cc_start: 0.8808 (m-80) cc_final: 0.8117 (t80) REVERT: O 581 SER cc_start: 0.9176 (m) cc_final: 0.8490 (p) REVERT: O 612 MET cc_start: 0.9227 (mmm) cc_final: 0.8930 (ttt) outliers start: 10 outliers final: 1 residues processed: 2772 average time/residue: 0.8602 time to fit residues: 4091.9836 Evaluate side-chains 2248 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2247 time to evaluate : 7.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 590 optimal weight: 0.2980 chunk 329 optimal weight: 3.9990 chunk 884 optimal weight: 20.0000 chunk 723 optimal weight: 0.7980 chunk 293 optimal weight: 0.9980 chunk 1064 optimal weight: 5.9990 chunk 1149 optimal weight: 9.9990 chunk 947 optimal weight: 4.9990 chunk 1055 optimal weight: 4.9990 chunk 362 optimal weight: 3.9990 chunk 853 optimal weight: 1.9990 overall best weight: 1.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 234 ASN ** A 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 639 HIS A 848 ASN A1057 ASN A1105 ASN A1158 GLN B2072 GLN ** B2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2955 GLN ** B3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3281 ASN D 76 HIS D 234 ASN D 295 GLN ** D 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 848 ASN D1041 ASN D1158 GLN ** E2072 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3281 ASN ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 234 ASN ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 848 ASN ** G1057 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1105 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1158 GLN ** H2111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3281 ASN J 212 ASN J 234 ASN J 295 GLN ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 843 ASN J1043 ASN J1158 GLN ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2553 GLN ** K2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2714 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2806 ASN ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3281 ASN ** M 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 234 ASN M 295 GLN ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N2111 GLN N2192 GLN N2581 GLN ** N2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2714 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N3281 ASN O 574 ASN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7131 moved from start: 0.5013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 95965 Z= 0.228 Angle : 0.746 10.498 130000 Z= 0.392 Chirality : 0.045 0.297 14420 Planarity : 0.005 0.074 16865 Dihedral : 6.627 34.727 12800 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 12.68 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.87 % Favored : 90.84 % Rotamer: Outliers : 0.06 % Allowed : 3.51 % Favored : 96.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % 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: -1.88 (0.08), residues: 11720 helix: -0.43 (0.07), residues: 5080 sheet: -0.89 (0.20), residues: 610 loop : -2.05 (0.08), residues: 6030 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP G 654 HIS 0.021 0.001 HIS B2278 PHE 0.020 0.002 PHE G 838 TYR 0.025 0.002 TYR N2860 ARG 0.038 0.001 ARG K2555 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2664 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2658 time to evaluate : 8.208 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 71 ARG cc_start: 0.9177 (mmp80) cc_final: 0.8499 (tpt170) REVERT: A 222 TYR cc_start: 0.8698 (t80) cc_final: 0.8146 (t80) REVERT: A 279 TRP cc_start: 0.6519 (p90) cc_final: 0.5730 (p90) REVERT: A 285 LYS cc_start: 0.8964 (ptmt) cc_final: 0.8691 (pttp) REVERT: A 595 ARG cc_start: 0.8571 (tpt90) cc_final: 0.8290 (tpt90) REVERT: A 636 LEU cc_start: 0.9490 (tp) cc_final: 0.9260 (tp) REVERT: A 640 LEU cc_start: 0.9591 (mt) cc_final: 0.9371 (mt) REVERT: A 651 PHE cc_start: 0.9630 (t80) cc_final: 0.9393 (t80) REVERT: A 783 PHE cc_start: 0.8216 (t80) cc_final: 0.7429 (t80) REVERT: A 796 ILE cc_start: 0.9024 (OUTLIER) cc_final: 0.8789 (mp) REVERT: A 821 LEU cc_start: 0.8920 (mm) cc_final: 0.8536 (mm) REVERT: A 862 GLU cc_start: 0.8513 (tp30) cc_final: 0.8186 (tp30) REVERT: A 896 MET cc_start: 0.9582 (ttp) cc_final: 0.9276 (ptm) REVERT: A 968 THR cc_start: 0.8144 (m) cc_final: 0.7800 (p) REVERT: A 986 LEU cc_start: 0.9000 (tp) cc_final: 0.8792 (tp) REVERT: A 989 TYR cc_start: 0.8820 (m-80) cc_final: 0.8616 (m-10) REVERT: A 1041 ASN cc_start: 0.8645 (t0) cc_final: 0.8323 (t0) REVERT: A 1050 HIS cc_start: 0.8968 (m170) cc_final: 0.8740 (m170) REVERT: A 1051 GLU cc_start: 0.9262 (mm-30) cc_final: 0.9028 (mm-30) REVERT: A 1085 ASP cc_start: 0.8009 (t0) cc_final: 0.7808 (t70) REVERT: A 1132 MET cc_start: 0.9013 (mtp) cc_final: 0.8755 (mtp) REVERT: A 1145 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8831 (mt-10) REVERT: A 1149 GLU cc_start: 0.7780 (tt0) cc_final: 0.7264 (mm-30) REVERT: B 2001 MET cc_start: 0.9338 (tmm) cc_final: 0.8993 (tmm) REVERT: B 2008 LYS cc_start: 0.9104 (tptp) cc_final: 0.8875 (tptp) REVERT: B 2021 TYR cc_start: 0.8627 (t80) cc_final: 0.8317 (t80) REVERT: B 2039 ILE cc_start: 0.8896 (mm) cc_final: 0.8683 (mm) REVERT: B 2044 ASP cc_start: 0.9034 (m-30) cc_final: 0.8777 (m-30) REVERT: B 2047 ASP cc_start: 0.9286 (t70) cc_final: 0.9074 (t70) REVERT: B 2060 ILE cc_start: 0.9088 (pt) cc_final: 0.8540 (mp) REVERT: B 2095 ASP cc_start: 0.8373 (m-30) cc_final: 0.7954 (m-30) REVERT: B 2141 GLN cc_start: 0.8159 (mt0) cc_final: 0.7115 (mt0) REVERT: B 2202 ASP cc_start: 0.9077 (t0) cc_final: 0.8371 (t0) REVERT: B 2205 GLN cc_start: 0.8403 (tt0) cc_final: 0.7597 (tt0) REVERT: B 2237 ARG cc_start: 0.8768 (mmm-85) cc_final: 0.8426 (mmm-85) REVERT: B 2240 MET cc_start: 0.8496 (tmm) cc_final: 0.8280 (tmm) REVERT: B 2241 MET cc_start: 0.8486 (tmm) cc_final: 0.7945 (tmm) REVERT: B 2607 PHE cc_start: 0.8865 (m-80) cc_final: 0.8033 (m-80) REVERT: B 2609 GLU cc_start: 0.8582 (tt0) cc_final: 0.8226 (tt0) REVERT: B 2636 LYS cc_start: 0.9461 (mtpp) cc_final: 0.9178 (tppt) REVERT: B 2663 LEU cc_start: 0.9422 (mt) cc_final: 0.8874 (mt) REVERT: B 2701 ASN cc_start: 0.8732 (m110) cc_final: 0.8403 (m110) REVERT: B 2868 ARG cc_start: 0.9221 (mmp80) cc_final: 0.8895 (mmp80) REVERT: B 2879 PHE cc_start: 0.8913 (m-10) cc_final: 0.8669 (m-10) REVERT: B 2883 LEU cc_start: 0.9469 (mt) cc_final: 0.9231 (mt) REVERT: B 2912 ASP cc_start: 0.8436 (m-30) cc_final: 0.7849 (p0) REVERT: B 2929 GLN cc_start: 0.8834 (tm-30) cc_final: 0.8629 (tm-30) REVERT: B 2938 ARG cc_start: 0.8283 (ttp-110) cc_final: 0.8007 (ttp-110) REVERT: B 3006 GLU cc_start: 0.8101 (tp30) cc_final: 0.7818 (tp30) REVERT: B 3097 LEU cc_start: 0.9374 (mt) cc_final: 0.9064 (mt) REVERT: B 3101 LEU cc_start: 0.9672 (mm) cc_final: 0.9442 (mm) REVERT: B 3129 LEU cc_start: 0.8672 (mt) cc_final: 0.8393 (mt) REVERT: B 3151 GLU cc_start: 0.9634 (mp0) cc_final: 0.9383 (mp0) REVERT: B 3161 GLU cc_start: 0.9628 (tm-30) cc_final: 0.9262 (tm-30) REVERT: B 3165 VAL cc_start: 0.9447 (t) cc_final: 0.9179 (t) REVERT: B 3339 LYS cc_start: 0.9493 (mptt) cc_final: 0.9208 (mmtm) REVERT: C 153 LEU cc_start: 0.9446 (mt) cc_final: 0.8785 (mp) REVERT: C 193 TYR cc_start: 0.9119 (m-80) cc_final: 0.8623 (m-80) REVERT: C 298 LYS cc_start: 0.9241 (ptpp) cc_final: 0.8940 (mmtt) REVERT: C 301 LEU cc_start: 0.9620 (mt) cc_final: 0.9236 (pt) REVERT: C 341 PHE cc_start: 0.9228 (m-80) cc_final: 0.8813 (m-80) REVERT: C 376 LEU cc_start: 0.9653 (tp) cc_final: 0.9345 (pp) REVERT: C 402 LYS cc_start: 0.9612 (mmtt) cc_final: 0.9323 (tptp) REVERT: C 441 LEU cc_start: 0.9617 (mt) cc_final: 0.8925 (mt) REVERT: C 442 TYR cc_start: 0.8824 (m-80) cc_final: 0.8159 (t80) REVERT: C 560 THR cc_start: 0.9282 (t) cc_final: 0.9043 (t) REVERT: C 581 SER cc_start: 0.8933 (m) cc_final: 0.8487 (p) REVERT: C 601 TYR cc_start: 0.7745 (m-80) cc_final: 0.7236 (m-80) REVERT: C 612 MET cc_start: 0.9289 (mmm) cc_final: 0.9050 (ttm) REVERT: D 63 ASP cc_start: 0.7505 (m-30) cc_final: 0.7242 (m-30) REVERT: D 168 LYS cc_start: 0.9332 (mttm) cc_final: 0.9025 (mmtt) REVERT: D 202 TYR cc_start: 0.9333 (m-80) cc_final: 0.8877 (m-80) REVERT: D 222 TYR cc_start: 0.8873 (t80) cc_final: 0.8144 (t80) REVERT: D 607 LEU cc_start: 0.9125 (mt) cc_final: 0.8778 (mt) REVERT: D 640 LEU cc_start: 0.9572 (mt) cc_final: 0.9306 (mt) REVERT: D 651 PHE cc_start: 0.9562 (t80) cc_final: 0.9345 (t80) REVERT: D 654 TRP cc_start: 0.8082 (p90) cc_final: 0.7379 (p90) REVERT: D 767 MET cc_start: 0.9115 (mmm) cc_final: 0.8747 (mmm) REVERT: D 777 LEU cc_start: 0.9426 (mt) cc_final: 0.9164 (mt) REVERT: D 783 PHE cc_start: 0.8232 (t80) cc_final: 0.7444 (t80) REVERT: D 821 LEU cc_start: 0.8939 (mm) cc_final: 0.8508 (mm) REVERT: D 994 ASN cc_start: 0.8653 (m-40) cc_final: 0.8252 (m110) REVERT: D 1052 TYR cc_start: 0.8748 (t80) cc_final: 0.8401 (t80) REVERT: D 1085 ASP cc_start: 0.7321 (t0) cc_final: 0.7051 (t0) REVERT: D 1116 GLN cc_start: 0.9307 (mt0) cc_final: 0.8787 (mm-40) REVERT: D 1149 GLU cc_start: 0.7768 (tt0) cc_final: 0.7311 (tp30) REVERT: E 2001 MET cc_start: 0.9171 (tmm) cc_final: 0.8615 (tmm) REVERT: E 2009 LEU cc_start: 0.9242 (mm) cc_final: 0.8985 (mm) REVERT: E 2021 TYR cc_start: 0.8270 (t80) cc_final: 0.7873 (t80) REVERT: E 2032 PHE cc_start: 0.8629 (m-80) cc_final: 0.8416 (m-80) REVERT: E 2039 ILE cc_start: 0.9022 (mm) cc_final: 0.8711 (mm) REVERT: E 2044 ASP cc_start: 0.8736 (m-30) cc_final: 0.8384 (m-30) REVERT: E 2060 ILE cc_start: 0.8523 (pt) cc_final: 0.8072 (mp) REVERT: E 2069 GLN cc_start: 0.9346 (mm110) cc_final: 0.9039 (tp40) REVERT: E 2095 ASP cc_start: 0.8621 (m-30) cc_final: 0.8312 (m-30) REVERT: E 2141 GLN cc_start: 0.8269 (mt0) cc_final: 0.7584 (mt0) REVERT: E 2151 LYS cc_start: 0.8628 (mtmm) cc_final: 0.8303 (mtmm) REVERT: E 2202 ASP cc_start: 0.9112 (t0) cc_final: 0.8464 (t0) REVERT: E 2205 GLN cc_start: 0.8611 (tt0) cc_final: 0.7723 (tt0) REVERT: E 2237 ARG cc_start: 0.8771 (mmm-85) cc_final: 0.8554 (mmm-85) REVERT: E 2324 MET cc_start: 0.3694 (tpp) cc_final: 0.3407 (mmt) REVERT: E 2607 PHE cc_start: 0.9013 (m-80) cc_final: 0.8514 (m-80) REVERT: E 2617 MET cc_start: 0.8885 (mmp) cc_final: 0.8671 (mmp) REVERT: E 2680 ASP cc_start: 0.5700 (m-30) cc_final: 0.5300 (p0) REVERT: E 2796 GLU cc_start: 0.8377 (mp0) cc_final: 0.7923 (mp0) REVERT: E 2797 LEU cc_start: 0.9104 (pp) cc_final: 0.8309 (tt) REVERT: E 2798 ARG cc_start: 0.8077 (ppt170) cc_final: 0.7323 (mpt180) REVERT: E 2891 ASP cc_start: 0.8193 (t0) cc_final: 0.7828 (t0) REVERT: E 2912 ASP cc_start: 0.8283 (m-30) cc_final: 0.7637 (p0) REVERT: E 2961 GLN cc_start: 0.8565 (mm110) cc_final: 0.8317 (mt0) REVERT: E 3006 GLU cc_start: 0.8419 (tp30) cc_final: 0.8118 (tp30) REVERT: E 3010 ILE cc_start: 0.8410 (mt) cc_final: 0.7589 (tp) REVERT: E 3013 GLN cc_start: 0.8867 (pm20) cc_final: 0.8366 (pm20) REVERT: E 3097 LEU cc_start: 0.9421 (mt) cc_final: 0.9133 (mt) REVERT: E 3101 LEU cc_start: 0.9649 (mm) cc_final: 0.9285 (mm) REVERT: E 3109 TYR cc_start: 0.9262 (t80) cc_final: 0.8922 (t80) REVERT: E 3141 ASN cc_start: 0.7834 (t0) cc_final: 0.7314 (t0) REVERT: E 3151 GLU cc_start: 0.9627 (mp0) cc_final: 0.9302 (pm20) REVERT: E 3161 GLU cc_start: 0.9618 (tm-30) cc_final: 0.9179 (tm-30) REVERT: E 3201 ILE cc_start: 0.9477 (mt) cc_final: 0.9277 (mp) REVERT: F 153 LEU cc_start: 0.9522 (mt) cc_final: 0.9315 (mt) REVERT: F 193 TYR cc_start: 0.9206 (m-80) cc_final: 0.8765 (m-80) REVERT: F 289 GLN cc_start: 0.9600 (tt0) cc_final: 0.9368 (pp30) REVERT: F 298 LYS cc_start: 0.9398 (ptpp) cc_final: 0.9017 (mmtt) REVERT: F 301 LEU cc_start: 0.9313 (pt) cc_final: 0.8736 (pt) REVERT: F 341 PHE cc_start: 0.9379 (m-80) cc_final: 0.8936 (m-80) REVERT: F 376 LEU cc_start: 0.9580 (tp) cc_final: 0.9212 (pp) REVERT: F 402 LYS cc_start: 0.9635 (mmtt) cc_final: 0.9412 (tptp) REVERT: F 422 MET cc_start: 0.8786 (ppp) cc_final: 0.8561 (ppp) REVERT: F 441 LEU cc_start: 0.9584 (mt) cc_final: 0.9085 (mt) REVERT: F 442 TYR cc_start: 0.8982 (m-80) cc_final: 0.8339 (t80) REVERT: F 581 SER cc_start: 0.9036 (m) cc_final: 0.8243 (p) REVERT: G 222 TYR cc_start: 0.8697 (t80) cc_final: 0.8091 (t80) REVERT: G 250 LEU cc_start: 0.8338 (mp) cc_final: 0.8055 (tt) REVERT: G 264 ILE cc_start: 0.8108 (mp) cc_final: 0.7714 (mp) REVERT: G 595 ARG cc_start: 0.8645 (tpt90) cc_final: 0.8263 (tpt90) REVERT: G 607 LEU cc_start: 0.9133 (mt) cc_final: 0.8779 (mt) REVERT: G 640 LEU cc_start: 0.9618 (mt) cc_final: 0.9295 (mt) REVERT: G 651 PHE cc_start: 0.9568 (t80) cc_final: 0.9301 (t80) REVERT: G 654 TRP cc_start: 0.8089 (p90) cc_final: 0.7140 (p90) REVERT: G 764 LEU cc_start: 0.8628 (pp) cc_final: 0.8335 (pp) REVERT: G 765 ILE cc_start: 0.9058 (mt) cc_final: 0.8793 (mm) REVERT: G 766 LEU cc_start: 0.9475 (tt) cc_final: 0.9174 (tt) REVERT: G 770 LEU cc_start: 0.9242 (mm) cc_final: 0.9021 (pp) REVERT: G 783 PHE cc_start: 0.8177 (t80) cc_final: 0.7467 (t80) REVERT: G 807 LEU cc_start: 0.9688 (pp) cc_final: 0.9349 (tp) REVERT: G 834 MET cc_start: 0.9495 (mpp) cc_final: 0.9205 (mpp) REVERT: G 968 THR cc_start: 0.8473 (m) cc_final: 0.8135 (p) REVERT: G 994 ASN cc_start: 0.8601 (m-40) cc_final: 0.8389 (p0) REVERT: G 1047 ASP cc_start: 0.9229 (t0) cc_final: 0.8212 (t0) REVERT: G 1052 TYR cc_start: 0.8706 (t80) cc_final: 0.8411 (t80) REVERT: G 1149 GLU cc_start: 0.7889 (tt0) cc_final: 0.7555 (tp30) REVERT: G 1152 MET cc_start: 0.6421 (tmm) cc_final: 0.6080 (tmm) REVERT: H 2001 MET cc_start: 0.9149 (tmm) cc_final: 0.8729 (tmm) REVERT: H 2032 PHE cc_start: 0.8699 (m-80) cc_final: 0.8424 (m-80) REVERT: H 2044 ASP cc_start: 0.8717 (m-30) cc_final: 0.8465 (m-30) REVERT: H 2060 ILE cc_start: 0.8772 (pt) cc_final: 0.8369 (mp) REVERT: H 2095 ASP cc_start: 0.8905 (m-30) cc_final: 0.8351 (m-30) REVERT: H 2106 TRP cc_start: 0.8823 (t-100) cc_final: 0.8461 (t-100) REVERT: H 2109 ASN cc_start: 0.8472 (t0) cc_final: 0.7812 (t0) REVERT: H 2133 PHE cc_start: 0.8313 (m-10) cc_final: 0.8109 (m-10) REVERT: H 2141 GLN cc_start: 0.8125 (mt0) cc_final: 0.7552 (mt0) REVERT: H 2151 LYS cc_start: 0.8578 (mtmm) cc_final: 0.8205 (mtmm) REVERT: H 2166 LEU cc_start: 0.9127 (mt) cc_final: 0.8688 (mt) REVERT: H 2202 ASP cc_start: 0.8925 (t0) cc_final: 0.8355 (t0) REVERT: H 2205 GLN cc_start: 0.8487 (tt0) cc_final: 0.7974 (tt0) REVERT: H 2324 MET cc_start: 0.2675 (mmt) cc_final: 0.2109 (mmt) REVERT: H 2535 GLN cc_start: 0.8623 (pm20) cc_final: 0.8066 (pp30) REVERT: H 2607 PHE cc_start: 0.8843 (m-80) cc_final: 0.8359 (m-80) REVERT: H 2837 MET cc_start: 0.7164 (mtm) cc_final: 0.6942 (ttm) REVERT: H 2864 PRO cc_start: 0.9054 (Cg_exo) cc_final: 0.8177 (Cg_endo) REVERT: H 2865 MET cc_start: 0.9634 (mmp) cc_final: 0.9412 (mmp) REVERT: H 2868 ARG cc_start: 0.9115 (mmp80) cc_final: 0.8864 (mmp80) REVERT: H 2891 ASP cc_start: 0.8537 (t0) cc_final: 0.8226 (t0) REVERT: H 2912 ASP cc_start: 0.8354 (m-30) cc_final: 0.7733 (p0) REVERT: H 3010 ILE cc_start: 0.9163 (mt) cc_final: 0.8816 (tt) REVERT: H 3141 ASN cc_start: 0.7896 (t0) cc_final: 0.7617 (t0) REVERT: I 193 TYR cc_start: 0.9082 (m-80) cc_final: 0.8608 (m-80) REVERT: I 289 GLN cc_start: 0.9603 (tt0) cc_final: 0.9259 (tp40) REVERT: I 298 LYS cc_start: 0.9235 (ptpp) cc_final: 0.8783 (mmtt) REVERT: I 301 LEU cc_start: 0.9524 (mt) cc_final: 0.9159 (pt) REVERT: I 335 PHE cc_start: 0.8460 (m-80) cc_final: 0.7623 (m-80) REVERT: I 341 PHE cc_start: 0.8635 (m-80) cc_final: 0.7983 (m-80) REVERT: I 376 LEU cc_start: 0.9581 (tp) cc_final: 0.9298 (pp) REVERT: I 402 LYS cc_start: 0.9661 (mmtt) cc_final: 0.9404 (tptp) REVERT: I 441 LEU cc_start: 0.9459 (mt) cc_final: 0.8889 (mp) REVERT: I 442 TYR cc_start: 0.8843 (m-80) cc_final: 0.8208 (t80) REVERT: I 581 SER cc_start: 0.8923 (m) cc_final: 0.8086 (p) REVERT: I 612 MET cc_start: 0.9380 (mmm) cc_final: 0.9166 (ttm) REVERT: J 63 ASP cc_start: 0.7559 (m-30) cc_final: 0.7237 (m-30) REVERT: J 72 PHE cc_start: 0.8992 (t80) cc_final: 0.8771 (t80) REVERT: J 202 TYR cc_start: 0.9259 (m-80) cc_final: 0.8829 (m-80) REVERT: J 212 ASN cc_start: 0.8231 (m110) cc_final: 0.8028 (m-40) REVERT: J 279 TRP cc_start: 0.6656 (p90) cc_final: 0.4295 (p90) REVERT: J 640 LEU cc_start: 0.9535 (mt) cc_final: 0.9305 (mt) REVERT: J 651 PHE cc_start: 0.9599 (t80) cc_final: 0.9234 (t80) REVERT: J 654 TRP cc_start: 0.7862 (p90) cc_final: 0.6925 (p90) REVERT: J 783 PHE cc_start: 0.8225 (t80) cc_final: 0.7347 (t80) REVERT: J 821 LEU cc_start: 0.9032 (mm) cc_final: 0.8615 (mm) REVERT: J 862 GLU cc_start: 0.8449 (tp30) cc_final: 0.7911 (tp30) REVERT: J 896 MET cc_start: 0.9590 (ttp) cc_final: 0.9289 (ttt) REVERT: J 994 ASN cc_start: 0.8729 (m-40) cc_final: 0.8241 (m110) REVERT: J 1041 ASN cc_start: 0.8536 (t0) cc_final: 0.8284 (t0) REVERT: J 1050 HIS cc_start: 0.8921 (m90) cc_final: 0.7819 (m170) REVERT: K 2001 MET cc_start: 0.9087 (tmm) cc_final: 0.8505 (tmm) REVERT: K 2008 LYS cc_start: 0.9201 (tptp) cc_final: 0.8860 (tptp) REVERT: K 2009 LEU cc_start: 0.9064 (mm) cc_final: 0.8779 (mm) REVERT: K 2021 TYR cc_start: 0.8544 (t80) cc_final: 0.8177 (t80) REVERT: K 2039 ILE cc_start: 0.9058 (mm) cc_final: 0.8793 (mm) REVERT: K 2045 LEU cc_start: 0.9038 (mt) cc_final: 0.8811 (mt) REVERT: K 2047 ASP cc_start: 0.9229 (t70) cc_final: 0.8905 (t70) REVERT: K 2060 ILE cc_start: 0.8833 (pt) cc_final: 0.8432 (mp) REVERT: K 2095 ASP cc_start: 0.8603 (m-30) cc_final: 0.8349 (m-30) REVERT: K 2133 PHE cc_start: 0.8341 (m-10) cc_final: 0.7995 (m-10) REVERT: K 2150 GLN cc_start: 0.9181 (mp10) cc_final: 0.8777 (mp10) REVERT: K 2151 LYS cc_start: 0.8434 (mtmm) cc_final: 0.8209 (mtmm) REVERT: K 2157 LEU cc_start: 0.9260 (tp) cc_final: 0.8983 (tp) REVERT: K 2202 ASP cc_start: 0.9123 (t0) cc_final: 0.8365 (t0) REVERT: K 2205 GLN cc_start: 0.8517 (tt0) cc_final: 0.7632 (tt0) REVERT: K 2237 ARG cc_start: 0.8692 (mmm-85) cc_final: 0.8426 (mmm-85) REVERT: K 2324 MET cc_start: 0.2275 (mmt) cc_final: 0.1950 (mmt) REVERT: K 2548 TRP cc_start: 0.7574 (t-100) cc_final: 0.7354 (t60) REVERT: K 2607 PHE cc_start: 0.9034 (m-80) cc_final: 0.8780 (m-80) REVERT: K 2636 LYS cc_start: 0.9469 (mtpp) cc_final: 0.9188 (tppt) REVERT: K 2701 ASN cc_start: 0.8713 (m-40) cc_final: 0.8460 (m110) REVERT: K 2859 ASN cc_start: 0.8725 (t0) cc_final: 0.8067 (t0) REVERT: K 2864 PRO cc_start: 0.9111 (Cg_exo) cc_final: 0.8336 (Cg_endo) REVERT: K 2868 ARG cc_start: 0.9205 (mmp80) cc_final: 0.8792 (mmp80) REVERT: K 2891 ASP cc_start: 0.8541 (t0) cc_final: 0.8088 (t0) REVERT: K 2912 ASP cc_start: 0.8331 (m-30) cc_final: 0.7635 (p0) REVERT: K 2922 LYS cc_start: 0.8334 (mtmm) cc_final: 0.8082 (mttp) REVERT: K 2943 LYS cc_start: 0.9065 (mmtm) cc_final: 0.8863 (mmtm) REVERT: K 2974 MET cc_start: 0.7409 (mmm) cc_final: 0.7147 (mmm) REVERT: K 3013 GLN cc_start: 0.8980 (pm20) cc_final: 0.8567 (pm20) REVERT: K 3097 LEU cc_start: 0.9492 (mt) cc_final: 0.9278 (mt) REVERT: K 3141 ASN cc_start: 0.7751 (t0) cc_final: 0.7510 (t0) REVERT: K 3161 GLU cc_start: 0.9619 (tm-30) cc_final: 0.9281 (tm-30) REVERT: L 193 TYR cc_start: 0.9223 (m-80) cc_final: 0.8732 (m-80) REVERT: L 298 LYS cc_start: 0.9162 (ptpp) cc_final: 0.8824 (mmtt) REVERT: L 341 PHE cc_start: 0.9068 (m-80) cc_final: 0.8653 (m-80) REVERT: L 441 LEU cc_start: 0.9566 (mt) cc_final: 0.9076 (mp) REVERT: L 442 TYR cc_start: 0.8944 (m-80) cc_final: 0.8236 (t80) REVERT: L 581 SER cc_start: 0.9392 (m) cc_final: 0.8941 (p) REVERT: M 63 ASP cc_start: 0.7468 (m-30) cc_final: 0.6485 (t0) REVERT: M 168 LYS cc_start: 0.9169 (mttm) cc_final: 0.8910 (mmtt) REVERT: M 222 TYR cc_start: 0.8677 (t80) cc_final: 0.8341 (t80) REVERT: M 244 PHE cc_start: 0.7369 (t80) cc_final: 0.7100 (t80) REVERT: M 595 ARG cc_start: 0.9034 (tpt90) cc_final: 0.8784 (tpt90) REVERT: M 607 LEU cc_start: 0.9062 (mt) cc_final: 0.8750 (mt) REVERT: M 640 LEU cc_start: 0.9616 (mt) cc_final: 0.9391 (mt) REVERT: M 651 PHE cc_start: 0.9727 (t80) cc_final: 0.9352 (t80) REVERT: M 766 LEU cc_start: 0.9462 (tt) cc_final: 0.9157 (tt) REVERT: M 783 PHE cc_start: 0.8168 (t80) cc_final: 0.7291 (t80) REVERT: M 812 LEU cc_start: 0.9009 (mt) cc_final: 0.8361 (tp) REVERT: M 813 THR cc_start: 0.8941 (p) cc_final: 0.8315 (p) REVERT: M 821 LEU cc_start: 0.8782 (mt) cc_final: 0.8470 (mt) REVERT: M 862 GLU cc_start: 0.8543 (tp30) cc_final: 0.8128 (tp30) REVERT: M 994 ASN cc_start: 0.8719 (m-40) cc_final: 0.8291 (m110) REVERT: M 1013 LEU cc_start: 0.7892 (tt) cc_final: 0.7591 (tt) REVERT: M 1041 ASN cc_start: 0.8898 (t0) cc_final: 0.8683 (t0) REVERT: M 1043 ASN cc_start: 0.7662 (m110) cc_final: 0.7432 (m110) REVERT: M 1121 LYS cc_start: 0.9035 (tptm) cc_final: 0.8763 (tptm) REVERT: M 1145 GLU cc_start: 0.9032 (mt-10) cc_final: 0.8761 (mt-10) REVERT: N 2001 MET cc_start: 0.9150 (tmm) cc_final: 0.8343 (tmm) REVERT: N 2032 PHE cc_start: 0.8710 (m-80) cc_final: 0.8492 (m-80) REVERT: N 2044 ASP cc_start: 0.8671 (m-30) cc_final: 0.8343 (m-30) REVERT: N 2060 ILE cc_start: 0.8934 (pt) cc_final: 0.8553 (mp) REVERT: N 2095 ASP cc_start: 0.8555 (m-30) cc_final: 0.8319 (m-30) REVERT: N 2105 TYR cc_start: 0.7523 (t80) cc_final: 0.7223 (t80) REVERT: N 2141 GLN cc_start: 0.8399 (mt0) cc_final: 0.7366 (mt0) REVERT: N 2150 GLN cc_start: 0.9140 (mp10) cc_final: 0.8578 (mp10) REVERT: N 2151 LYS cc_start: 0.8619 (mtmm) cc_final: 0.8204 (mtmm) REVERT: N 2195 ARG cc_start: 0.8781 (mpp80) cc_final: 0.8504 (mpp80) REVERT: N 2202 ASP cc_start: 0.9113 (t0) cc_final: 0.8601 (t0) REVERT: N 2205 GLN cc_start: 0.8465 (tt0) cc_final: 0.7609 (tt0) REVERT: N 2241 MET cc_start: 0.7937 (tpt) cc_final: 0.7604 (tmm) REVERT: N 2607 PHE cc_start: 0.8920 (m-80) cc_final: 0.8020 (m-80) REVERT: N 2617 MET cc_start: 0.9168 (mmp) cc_final: 0.8886 (mmp) REVERT: N 2633 ARG cc_start: 0.8970 (mtp-110) cc_final: 0.8227 (mtp180) REVERT: N 2636 LYS cc_start: 0.9574 (mtpp) cc_final: 0.9191 (tppt) REVERT: N 2879 PHE cc_start: 0.9021 (m-10) cc_final: 0.8773 (m-10) REVERT: N 2883 LEU cc_start: 0.9444 (mt) cc_final: 0.9219 (mt) REVERT: N 2886 LEU cc_start: 0.9564 (mm) cc_final: 0.9194 (mm) REVERT: N 2888 GLU cc_start: 0.8391 (mt-10) cc_final: 0.8187 (mt-10) REVERT: N 2891 ASP cc_start: 0.8682 (t70) cc_final: 0.8408 (t0) REVERT: N 2912 ASP cc_start: 0.8269 (m-30) cc_final: 0.7744 (p0) REVERT: N 2970 MET cc_start: 0.6209 (mtp) cc_final: 0.5834 (mpp) REVERT: N 3001 LEU cc_start: 0.8595 (tp) cc_final: 0.8314 (tt) REVERT: N 3082 ASP cc_start: 0.8925 (t0) cc_final: 0.8528 (t0) REVERT: N 3148 MET cc_start: 0.7327 (ttt) cc_final: 0.6204 (ttt) REVERT: N 3151 GLU cc_start: 0.9650 (mp0) cc_final: 0.9211 (pm20) REVERT: N 3164 TYR cc_start: 0.9479 (t80) cc_final: 0.9098 (t80) REVERT: N 3309 GLU cc_start: 0.8192 (tt0) cc_final: 0.7819 (tt0) REVERT: O 183 LEU cc_start: 0.6619 (mp) cc_final: 0.6382 (mt) REVERT: O 193 TYR cc_start: 0.9250 (m-80) cc_final: 0.8777 (m-80) REVERT: O 289 GLN cc_start: 0.9668 (tt0) cc_final: 0.9386 (tp40) REVERT: O 298 LYS cc_start: 0.9211 (ptpp) cc_final: 0.8758 (mmtt) REVERT: O 341 PHE cc_start: 0.9354 (m-80) cc_final: 0.8996 (m-80) REVERT: O 376 LEU cc_start: 0.9527 (tp) cc_final: 0.9205 (pp) REVERT: O 402 LYS cc_start: 0.9649 (mmtt) cc_final: 0.9391 (tptp) REVERT: O 441 LEU cc_start: 0.9559 (mt) cc_final: 0.9092 (mp) REVERT: O 442 TYR cc_start: 0.8794 (m-80) cc_final: 0.8135 (t80) REVERT: O 581 SER cc_start: 0.9045 (m) cc_final: 0.8511 (p) outliers start: 6 outliers final: 0 residues processed: 2663 average time/residue: 0.8982 time to fit residues: 4130.2404 Evaluate side-chains 2230 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2229 time to evaluate : 8.035 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 1051 optimal weight: 0.6980 chunk 800 optimal weight: 0.8980 chunk 552 optimal weight: 0.9980 chunk 117 optimal weight: 5.9990 chunk 507 optimal weight: 0.6980 chunk 714 optimal weight: 0.0070 chunk 1068 optimal weight: 6.9990 chunk 1130 optimal weight: 8.9990 chunk 558 optimal weight: 1.9990 chunk 1012 optimal weight: 3.9990 chunk 304 optimal weight: 0.5980 overall best weight: 0.5798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 228 GLN A 843 ASN A 848 ASN ** A 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1050 HIS B2010 GLN B2111 GLN ** B2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2899 GLN ** B3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3100 GLN ** B3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3281 ASN D 228 GLN ** D 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN ** E2072 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2073 GLN ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2714 GLN E2839 GLN ** E2929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3281 ASN ** F 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 GLN ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 228 GLN ** G 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 848 ASN ** G 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1057 ASN G1105 ASN H2072 GLN ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3281 ASN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 843 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K2069 GLN K2072 GLN ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3281 ASN ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N2714 GLN ** N3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N3100 GLN ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N3281 ASN ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7115 moved from start: 0.5465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 95965 Z= 0.174 Angle : 0.700 11.010 130000 Z= 0.362 Chirality : 0.044 0.340 14420 Planarity : 0.005 0.064 16865 Dihedral : 6.213 33.307 12800 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 11.13 Ramachandran Plot: Outliers : 0.38 % Allowed : 7.78 % Favored : 91.84 % Rotamer: Outliers : 0.04 % Allowed : 3.05 % Favored : 96.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.80 (0.08), residues: 11720 helix: -0.28 (0.07), residues: 5195 sheet: -0.85 (0.19), residues: 675 loop : -2.13 (0.08), residues: 5850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP A 654 HIS 0.006 0.001 HIS N2278 PHE 0.022 0.002 PHE M 838 TYR 0.034 0.002 TYR D 162 ARG 0.008 0.001 ARG B2102 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2671 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2667 time to evaluate : 8.049 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 71 ARG cc_start: 0.9200 (mmp80) cc_final: 0.8438 (tpt170) REVERT: A 264 ILE cc_start: 0.8311 (tp) cc_final: 0.8042 (tt) REVERT: A 595 ARG cc_start: 0.8547 (tpt90) cc_final: 0.8246 (tpt90) REVERT: A 636 LEU cc_start: 0.9446 (tp) cc_final: 0.9238 (tp) REVERT: A 640 LEU cc_start: 0.9590 (mt) cc_final: 0.9350 (mt) REVERT: A 651 PHE cc_start: 0.9609 (t80) cc_final: 0.9263 (t80) REVERT: A 765 ILE cc_start: 0.9028 (tp) cc_final: 0.8822 (pt) REVERT: A 783 PHE cc_start: 0.8221 (t80) cc_final: 0.7530 (t80) REVERT: A 968 THR cc_start: 0.8238 (m) cc_final: 0.7965 (p) REVERT: A 989 TYR cc_start: 0.8675 (m-80) cc_final: 0.8447 (m-10) REVERT: A 1050 HIS cc_start: 0.9066 (m-70) cc_final: 0.8829 (m170) REVERT: A 1051 GLU cc_start: 0.9278 (mm-30) cc_final: 0.8984 (mm-30) REVERT: A 1116 GLN cc_start: 0.9298 (mt0) cc_final: 0.8962 (mm110) REVERT: A 1132 MET cc_start: 0.8863 (mtp) cc_final: 0.8597 (mtp) REVERT: A 1149 GLU cc_start: 0.7799 (tt0) cc_final: 0.7256 (mm-30) REVERT: B 2021 TYR cc_start: 0.8726 (t80) cc_final: 0.8390 (t80) REVERT: B 2044 ASP cc_start: 0.9017 (m-30) cc_final: 0.8716 (m-30) REVERT: B 2047 ASP cc_start: 0.9322 (t70) cc_final: 0.9048 (t70) REVERT: B 2060 ILE cc_start: 0.9040 (pt) cc_final: 0.8549 (mp) REVERT: B 2073 GLN cc_start: 0.9314 (tm-30) cc_final: 0.8949 (tm-30) REVERT: B 2095 ASP cc_start: 0.8323 (m-30) cc_final: 0.7884 (m-30) REVERT: B 2111 GLN cc_start: 0.9189 (OUTLIER) cc_final: 0.8970 (pp30) REVERT: B 2141 GLN cc_start: 0.8511 (mt0) cc_final: 0.7571 (mt0) REVERT: B 2150 GLN cc_start: 0.9008 (mp10) cc_final: 0.8603 (mp10) REVERT: B 2165 ASN cc_start: 0.9189 (t0) cc_final: 0.8841 (t0) REVERT: B 2195 ARG cc_start: 0.8919 (mpp80) cc_final: 0.7501 (mpp80) REVERT: B 2202 ASP cc_start: 0.8766 (t0) cc_final: 0.8347 (t0) REVERT: B 2205 GLN cc_start: 0.8472 (tt0) cc_final: 0.7632 (tt0) REVERT: B 2237 ARG cc_start: 0.8718 (mmm-85) cc_final: 0.8385 (mmm-85) REVERT: B 2241 MET cc_start: 0.8622 (tmm) cc_final: 0.7854 (tmm) REVERT: B 2537 LEU cc_start: 0.7194 (mt) cc_final: 0.6886 (tt) REVERT: B 2607 PHE cc_start: 0.8933 (m-80) cc_final: 0.8097 (m-80) REVERT: B 2636 LYS cc_start: 0.9403 (mtpp) cc_final: 0.9106 (tppt) REVERT: B 2701 ASN cc_start: 0.8721 (m110) cc_final: 0.8338 (m110) REVERT: B 2815 LEU cc_start: 0.8164 (mm) cc_final: 0.7912 (pp) REVERT: B 2864 PRO cc_start: 0.9180 (Cg_exo) cc_final: 0.8661 (Cg_endo) REVERT: B 2883 LEU cc_start: 0.9506 (mt) cc_final: 0.9286 (mt) REVERT: B 2891 ASP cc_start: 0.8395 (t0) cc_final: 0.7952 (t0) REVERT: B 2912 ASP cc_start: 0.8411 (m-30) cc_final: 0.7721 (p0) REVERT: B 2938 ARG cc_start: 0.8362 (ttp-110) cc_final: 0.8023 (ttp-110) REVERT: B 3012 TYR cc_start: 0.7486 (t80) cc_final: 0.7156 (t80) REVERT: B 3015 ASP cc_start: 0.9185 (m-30) cc_final: 0.8883 (m-30) REVERT: B 3097 LEU cc_start: 0.9268 (mt) cc_final: 0.9056 (mt) REVERT: B 3101 LEU cc_start: 0.9700 (mm) cc_final: 0.9439 (mm) REVERT: B 3129 LEU cc_start: 0.8711 (mt) cc_final: 0.8438 (mt) REVERT: B 3148 MET cc_start: 0.7268 (ttt) cc_final: 0.6160 (ttt) REVERT: B 3151 GLU cc_start: 0.9450 (mp0) cc_final: 0.9209 (pm20) REVERT: B 3161 GLU cc_start: 0.9632 (tm-30) cc_final: 0.9230 (tm-30) REVERT: B 3165 VAL cc_start: 0.9380 (t) cc_final: 0.9150 (t) REVERT: B 3201 ILE cc_start: 0.9161 (mp) cc_final: 0.8754 (mp) REVERT: B 3339 LYS cc_start: 0.9497 (mptt) cc_final: 0.9226 (mmtm) REVERT: C 153 LEU cc_start: 0.9446 (mt) cc_final: 0.8937 (mp) REVERT: C 156 TYR cc_start: 0.8817 (m-10) cc_final: 0.8373 (m-80) REVERT: C 193 TYR cc_start: 0.9094 (m-80) cc_final: 0.8792 (m-80) REVERT: C 298 LYS cc_start: 0.9240 (ptpp) cc_final: 0.8984 (mmtt) REVERT: C 301 LEU cc_start: 0.9605 (mt) cc_final: 0.9142 (pt) REVERT: C 341 PHE cc_start: 0.9289 (m-80) cc_final: 0.8763 (m-80) REVERT: C 376 LEU cc_start: 0.9628 (tp) cc_final: 0.9385 (pp) REVERT: C 441 LEU cc_start: 0.9628 (mt) cc_final: 0.8903 (mt) REVERT: C 442 TYR cc_start: 0.8804 (m-80) cc_final: 0.8182 (t80) REVERT: C 601 TYR cc_start: 0.7759 (m-80) cc_final: 0.7284 (m-80) REVERT: D 168 LYS cc_start: 0.9324 (mttm) cc_final: 0.9034 (mptt) REVERT: D 182 ARG cc_start: 0.7792 (mtt180) cc_final: 0.7527 (mtt90) REVERT: D 202 TYR cc_start: 0.9290 (m-80) cc_final: 0.8838 (m-80) REVERT: D 222 TYR cc_start: 0.8599 (t80) cc_final: 0.8284 (t80) REVERT: D 640 LEU cc_start: 0.9573 (mt) cc_final: 0.9288 (mt) REVERT: D 651 PHE cc_start: 0.9538 (t80) cc_final: 0.9222 (t80) REVERT: D 765 ILE cc_start: 0.9075 (tp) cc_final: 0.8812 (pt) REVERT: D 767 MET cc_start: 0.9156 (mmm) cc_final: 0.8691 (mmm) REVERT: D 777 LEU cc_start: 0.9396 (mt) cc_final: 0.8991 (mt) REVERT: D 783 PHE cc_start: 0.8103 (t80) cc_final: 0.7367 (t80) REVERT: D 896 MET cc_start: 0.9437 (ttp) cc_final: 0.9112 (ptp) REVERT: D 953 LEU cc_start: 0.9408 (mp) cc_final: 0.9076 (mp) REVERT: D 1041 ASN cc_start: 0.8773 (t0) cc_final: 0.8531 (t0) REVERT: D 1085 ASP cc_start: 0.7686 (t0) cc_final: 0.7453 (t0) REVERT: D 1116 GLN cc_start: 0.9281 (mt0) cc_final: 0.8828 (mm-40) REVERT: D 1149 GLU cc_start: 0.7792 (tt0) cc_final: 0.7350 (tp30) REVERT: E 2001 MET cc_start: 0.9152 (tmm) cc_final: 0.8788 (tmm) REVERT: E 2044 ASP cc_start: 0.8704 (m-30) cc_final: 0.8401 (m-30) REVERT: E 2060 ILE cc_start: 0.8505 (pt) cc_final: 0.8006 (mp) REVERT: E 2095 ASP cc_start: 0.8552 (m-30) cc_final: 0.8265 (m-30) REVERT: E 2111 GLN cc_start: 0.9108 (pp30) cc_final: 0.8895 (pp30) REVERT: E 2141 GLN cc_start: 0.8342 (mt0) cc_final: 0.7599 (mt0) REVERT: E 2150 GLN cc_start: 0.9361 (mt0) cc_final: 0.9127 (mp10) REVERT: E 2164 SER cc_start: 0.7835 (t) cc_final: 0.7629 (m) REVERT: E 2202 ASP cc_start: 0.9130 (t0) cc_final: 0.8679 (t0) REVERT: E 2205 GLN cc_start: 0.8567 (tt0) cc_final: 0.7732 (tt0) REVERT: E 2210 SER cc_start: 0.9010 (m) cc_final: 0.8802 (p) REVERT: E 2237 ARG cc_start: 0.8872 (mmm-85) cc_final: 0.8577 (mmm-85) REVERT: E 2607 PHE cc_start: 0.8979 (m-80) cc_final: 0.8501 (m-80) REVERT: E 2663 LEU cc_start: 0.9447 (mt) cc_final: 0.9064 (mt) REVERT: E 2714 GLN cc_start: 0.3659 (OUTLIER) cc_final: 0.3375 (pp30) REVERT: E 2798 ARG cc_start: 0.7650 (ppt170) cc_final: 0.7263 (mpt180) REVERT: E 2802 ASP cc_start: 0.8967 (m-30) cc_final: 0.8622 (m-30) REVERT: E 2891 ASP cc_start: 0.8576 (t0) cc_final: 0.7753 (t0) REVERT: E 2912 ASP cc_start: 0.8287 (m-30) cc_final: 0.7629 (p0) REVERT: E 2943 LYS cc_start: 0.8936 (mmtm) cc_final: 0.8704 (mmtt) REVERT: E 3006 GLU cc_start: 0.8372 (tp30) cc_final: 0.8111 (tp30) REVERT: E 3010 ILE cc_start: 0.8447 (mt) cc_final: 0.7771 (tp) REVERT: E 3013 GLN cc_start: 0.8929 (pm20) cc_final: 0.8451 (pm20) REVERT: E 3015 ASP cc_start: 0.9205 (m-30) cc_final: 0.8962 (m-30) REVERT: E 3082 ASP cc_start: 0.9205 (t0) cc_final: 0.8972 (t0) REVERT: E 3091 GLU cc_start: 0.8332 (pm20) cc_final: 0.7984 (mp0) REVERT: E 3097 LEU cc_start: 0.9410 (mt) cc_final: 0.9090 (mt) REVERT: E 3101 LEU cc_start: 0.9677 (mm) cc_final: 0.9102 (mm) REVERT: E 3109 TYR cc_start: 0.9247 (t80) cc_final: 0.8911 (t80) REVERT: E 3141 ASN cc_start: 0.7944 (t0) cc_final: 0.7169 (t0) REVERT: E 3148 MET cc_start: 0.7422 (ttt) cc_final: 0.6834 (ttt) REVERT: E 3151 GLU cc_start: 0.9627 (mp0) cc_final: 0.9299 (pm20) REVERT: E 3161 GLU cc_start: 0.9611 (tm-30) cc_final: 0.9277 (tm-30) REVERT: E 3165 VAL cc_start: 0.9387 (t) cc_final: 0.9120 (t) REVERT: F 289 GLN cc_start: 0.9589 (tt0) cc_final: 0.9341 (pp30) REVERT: F 298 LYS cc_start: 0.9394 (ptpp) cc_final: 0.9022 (mmtt) REVERT: F 301 LEU cc_start: 0.9352 (pt) cc_final: 0.8760 (pt) REVERT: F 341 PHE cc_start: 0.9405 (m-80) cc_final: 0.8674 (m-80) REVERT: F 376 LEU cc_start: 0.9546 (tp) cc_final: 0.9316 (pp) REVERT: F 441 LEU cc_start: 0.9587 (mt) cc_final: 0.9049 (mt) REVERT: F 442 TYR cc_start: 0.8933 (m-80) cc_final: 0.8247 (t80) REVERT: G 71 ARG cc_start: 0.8600 (mtt180) cc_final: 0.8012 (tpt170) REVERT: G 222 TYR cc_start: 0.8529 (t80) cc_final: 0.8321 (t80) REVERT: G 279 TRP cc_start: 0.7518 (p90) cc_final: 0.6907 (p90) REVERT: G 595 ARG cc_start: 0.8615 (tpt90) cc_final: 0.8394 (tpt90) REVERT: G 607 LEU cc_start: 0.9057 (mt) cc_final: 0.8704 (mt) REVERT: G 640 LEU cc_start: 0.9588 (mt) cc_final: 0.9346 (mt) REVERT: G 764 LEU cc_start: 0.8530 (pp) cc_final: 0.8218 (pp) REVERT: G 765 ILE cc_start: 0.9052 (mt) cc_final: 0.8753 (mm) REVERT: G 767 MET cc_start: 0.9182 (mmm) cc_final: 0.8478 (mmm) REVERT: G 807 LEU cc_start: 0.9650 (pp) cc_final: 0.9386 (tp) REVERT: G 834 MET cc_start: 0.9504 (mpp) cc_final: 0.9175 (mpp) REVERT: G 898 MET cc_start: 0.9686 (tmm) cc_final: 0.9458 (ppp) REVERT: G 968 THR cc_start: 0.8215 (m) cc_final: 0.7928 (p) REVERT: G 994 ASN cc_start: 0.8627 (m-40) cc_final: 0.8217 (m110) REVERT: G 1045 ASN cc_start: 0.4978 (p0) cc_final: 0.3414 (p0) REVERT: G 1046 GLU cc_start: 0.8066 (tp30) cc_final: 0.7032 (tp30) REVERT: G 1047 ASP cc_start: 0.8155 (t70) cc_final: 0.7297 (t0) REVERT: G 1116 GLN cc_start: 0.9314 (mt0) cc_final: 0.8972 (mm110) REVERT: G 1149 GLU cc_start: 0.7869 (tt0) cc_final: 0.7532 (tp30) REVERT: G 1152 MET cc_start: 0.6849 (tmm) cc_final: 0.6560 (tmm) REVERT: H 2001 MET cc_start: 0.9179 (tmm) cc_final: 0.8306 (tmm) REVERT: H 2032 PHE cc_start: 0.8737 (m-80) cc_final: 0.8411 (m-80) REVERT: H 2044 ASP cc_start: 0.8688 (m-30) cc_final: 0.8487 (m-30) REVERT: H 2060 ILE cc_start: 0.8730 (pt) cc_final: 0.8333 (mp) REVERT: H 2073 GLN cc_start: 0.9193 (tm-30) cc_final: 0.8801 (tm-30) REVERT: H 2095 ASP cc_start: 0.8779 (m-30) cc_final: 0.8403 (m-30) REVERT: H 2133 PHE cc_start: 0.8253 (m-10) cc_final: 0.7955 (m-10) REVERT: H 2141 GLN cc_start: 0.8306 (mt0) cc_final: 0.7886 (mt0) REVERT: H 2151 LYS cc_start: 0.8413 (mtmm) cc_final: 0.8014 (mtmm) REVERT: H 2195 ARG cc_start: 0.8406 (mpp80) cc_final: 0.8081 (mpp80) REVERT: H 2202 ASP cc_start: 0.8864 (t0) cc_final: 0.8350 (t0) REVERT: H 2205 GLN cc_start: 0.8580 (tt0) cc_final: 0.7885 (tt0) REVERT: H 2241 MET cc_start: 0.7644 (tpt) cc_final: 0.7422 (tmm) REVERT: H 2535 GLN cc_start: 0.8666 (pm20) cc_final: 0.8039 (pp30) REVERT: H 2607 PHE cc_start: 0.8888 (m-80) cc_final: 0.8239 (m-80) REVERT: H 2639 PHE cc_start: 0.9562 (t80) cc_final: 0.8794 (t80) REVERT: H 2663 LEU cc_start: 0.9403 (mt) cc_final: 0.8982 (mt) REVERT: H 2868 ARG cc_start: 0.9101 (mmp80) cc_final: 0.8899 (mmp80) REVERT: H 2891 ASP cc_start: 0.8357 (t0) cc_final: 0.8137 (t0) REVERT: H 2912 ASP cc_start: 0.8329 (m-30) cc_final: 0.7873 (p0) REVERT: H 2938 ARG cc_start: 0.8495 (ttp-110) cc_final: 0.8252 (ttp-110) REVERT: H 2959 GLU cc_start: 0.8665 (mm-30) cc_final: 0.8448 (mm-30) REVERT: H 3141 ASN cc_start: 0.7828 (t0) cc_final: 0.6996 (t0) REVERT: H 3164 TYR cc_start: 0.9047 (t80) cc_final: 0.8788 (t80) REVERT: H 3201 ILE cc_start: 0.9328 (mp) cc_final: 0.8898 (mp) REVERT: H 3309 GLU cc_start: 0.8022 (tt0) cc_final: 0.7713 (tt0) REVERT: I 193 TYR cc_start: 0.9104 (m-80) cc_final: 0.8863 (m-80) REVERT: I 298 LYS cc_start: 0.9230 (ptpp) cc_final: 0.8945 (mmtt) REVERT: I 335 PHE cc_start: 0.8438 (m-80) cc_final: 0.7793 (m-80) REVERT: I 341 PHE cc_start: 0.8640 (m-80) cc_final: 0.8112 (m-80) REVERT: I 376 LEU cc_start: 0.9574 (tp) cc_final: 0.9302 (pp) REVERT: I 441 LEU cc_start: 0.9454 (mt) cc_final: 0.9002 (mp) REVERT: I 442 TYR cc_start: 0.8884 (m-80) cc_final: 0.8238 (t80) REVERT: I 516 ILE cc_start: 0.9433 (mm) cc_final: 0.9146 (pt) REVERT: I 612 MET cc_start: 0.9332 (mmm) cc_final: 0.9131 (ttm) REVERT: J 63 ASP cc_start: 0.7434 (m-30) cc_final: 0.6664 (t0) REVERT: J 72 PHE cc_start: 0.8969 (t80) cc_final: 0.8706 (t80) REVERT: J 202 TYR cc_start: 0.9184 (m-80) cc_final: 0.8795 (m-80) REVERT: J 640 LEU cc_start: 0.9543 (mt) cc_final: 0.9294 (mt) REVERT: J 651 PHE cc_start: 0.9607 (t80) cc_final: 0.9246 (t80) REVERT: J 783 PHE cc_start: 0.8075 (t80) cc_final: 0.7329 (t80) REVERT: J 896 MET cc_start: 0.9559 (ttp) cc_final: 0.9308 (ttt) REVERT: J 938 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8986 (tm-30) REVERT: J 1050 HIS cc_start: 0.8692 (m90) cc_final: 0.7671 (m170) REVERT: K 2001 MET cc_start: 0.9022 (tmm) cc_final: 0.8623 (tmm) REVERT: K 2021 TYR cc_start: 0.8472 (t80) cc_final: 0.8042 (t80) REVERT: K 2044 ASP cc_start: 0.8772 (m-30) cc_final: 0.8510 (m-30) REVERT: K 2047 ASP cc_start: 0.9178 (t70) cc_final: 0.8936 (t70) REVERT: K 2060 ILE cc_start: 0.8832 (pt) cc_final: 0.8497 (mp) REVERT: K 2073 GLN cc_start: 0.9182 (tm-30) cc_final: 0.8830 (tm-30) REVERT: K 2091 GLN cc_start: 0.9328 (mm-40) cc_final: 0.9081 (mt0) REVERT: K 2095 ASP cc_start: 0.8491 (m-30) cc_final: 0.8246 (m-30) REVERT: K 2133 PHE cc_start: 0.8302 (m-10) cc_final: 0.7808 (m-10) REVERT: K 2150 GLN cc_start: 0.9180 (mp10) cc_final: 0.8683 (mp10) REVERT: K 2157 LEU cc_start: 0.9223 (tp) cc_final: 0.8927 (tp) REVERT: K 2164 SER cc_start: 0.7777 (m) cc_final: 0.7558 (m) REVERT: K 2202 ASP cc_start: 0.8875 (t0) cc_final: 0.8319 (t0) REVERT: K 2205 GLN cc_start: 0.8511 (tt0) cc_final: 0.7731 (tt0) REVERT: K 2228 LEU cc_start: 0.8744 (pt) cc_final: 0.8502 (tt) REVERT: K 2237 ARG cc_start: 0.8631 (mmm-85) cc_final: 0.8377 (mmm-85) REVERT: K 2241 MET cc_start: 0.7924 (tpt) cc_final: 0.7601 (tmm) REVERT: K 2607 PHE cc_start: 0.9069 (m-80) cc_final: 0.8525 (m-80) REVERT: K 2636 LYS cc_start: 0.9513 (mtpp) cc_final: 0.9253 (tppt) REVERT: K 2663 LEU cc_start: 0.9441 (mt) cc_final: 0.9052 (mt) REVERT: K 2814 ASN cc_start: 0.7674 (t0) cc_final: 0.7447 (t0) REVERT: K 2838 LYS cc_start: 0.7598 (tptp) cc_final: 0.6967 (tptp) REVERT: K 2859 ASN cc_start: 0.8803 (t0) cc_final: 0.7816 (t0) REVERT: K 2864 PRO cc_start: 0.9056 (Cg_exo) cc_final: 0.8642 (Cg_endo) REVERT: K 2868 ARG cc_start: 0.9212 (mmp80) cc_final: 0.8982 (mmp80) REVERT: K 2887 LEU cc_start: 0.9478 (mm) cc_final: 0.9246 (mm) REVERT: K 2891 ASP cc_start: 0.8645 (t0) cc_final: 0.8039 (t0) REVERT: K 2912 ASP cc_start: 0.8265 (m-30) cc_final: 0.7719 (p0) REVERT: K 2922 LYS cc_start: 0.8401 (mtmm) cc_final: 0.8036 (mttp) REVERT: K 2938 ARG cc_start: 0.8348 (ttp-110) cc_final: 0.7918 (ttp-110) REVERT: K 3071 GLU cc_start: 0.8570 (mp0) cc_final: 0.8321 (mp0) REVERT: K 3141 ASN cc_start: 0.7675 (t0) cc_final: 0.7377 (t0) REVERT: K 3161 GLU cc_start: 0.9609 (tm-30) cc_final: 0.9331 (tm-30) REVERT: K 3201 ILE cc_start: 0.9187 (mp) cc_final: 0.8855 (mp) REVERT: L 153 LEU cc_start: 0.9515 (mt) cc_final: 0.9309 (mt) REVERT: L 193 TYR cc_start: 0.9191 (m-80) cc_final: 0.8950 (m-80) REVERT: L 298 LYS cc_start: 0.9173 (ptpp) cc_final: 0.8889 (mmtt) REVERT: L 441 LEU cc_start: 0.9579 (mt) cc_final: 0.9056 (mp) REVERT: L 442 TYR cc_start: 0.8901 (m-80) cc_final: 0.8193 (t80) REVERT: L 516 ILE cc_start: 0.9392 (mm) cc_final: 0.9166 (mm) REVERT: M 63 ASP cc_start: 0.7241 (m-30) cc_final: 0.6269 (t0) REVERT: M 168 LYS cc_start: 0.9111 (mttm) cc_final: 0.8855 (mmtt) REVERT: M 188 ARG cc_start: 0.7458 (tpm170) cc_final: 0.6983 (tpt90) REVERT: M 222 TYR cc_start: 0.8672 (t80) cc_final: 0.8325 (t80) REVERT: M 279 TRP cc_start: 0.6638 (p90) cc_final: 0.5265 (p90) REVERT: M 595 ARG cc_start: 0.9014 (tpt90) cc_final: 0.8739 (tpt90) REVERT: M 640 LEU cc_start: 0.9641 (mt) cc_final: 0.9307 (mt) REVERT: M 651 PHE cc_start: 0.9727 (t80) cc_final: 0.9513 (t80) REVERT: M 654 TRP cc_start: 0.7706 (p90) cc_final: 0.7056 (p90) REVERT: M 766 LEU cc_start: 0.9499 (tt) cc_final: 0.9241 (tt) REVERT: M 767 MET cc_start: 0.9080 (mmm) cc_final: 0.8490 (mmm) REVERT: M 777 LEU cc_start: 0.9405 (mt) cc_final: 0.9200 (mt) REVERT: M 843 ASN cc_start: 0.7167 (t0) cc_final: 0.6864 (t0) REVERT: M 879 MET cc_start: 0.9191 (pmm) cc_final: 0.8921 (pmm) REVERT: M 896 MET cc_start: 0.9557 (ttp) cc_final: 0.9303 (ptm) REVERT: M 994 ASN cc_start: 0.8689 (m-40) cc_final: 0.8232 (m110) REVERT: M 1041 ASN cc_start: 0.8828 (t0) cc_final: 0.8580 (t0) REVERT: M 1145 GLU cc_start: 0.9027 (mt-10) cc_final: 0.8751 (mt-10) REVERT: N 2001 MET cc_start: 0.9047 (tmm) cc_final: 0.8100 (tmm) REVERT: N 2011 GLU cc_start: 0.9139 (tm-30) cc_final: 0.8821 (tm-30) REVERT: N 2044 ASP cc_start: 0.8597 (m-30) cc_final: 0.8248 (m-30) REVERT: N 2047 ASP cc_start: 0.9134 (t70) cc_final: 0.8874 (t70) REVERT: N 2060 ILE cc_start: 0.8893 (pt) cc_final: 0.8592 (mp) REVERT: N 2095 ASP cc_start: 0.8495 (m-30) cc_final: 0.8288 (m-30) REVERT: N 2102 ARG cc_start: 0.7256 (mtt-85) cc_final: 0.7013 (mtt-85) REVERT: N 2111 GLN cc_start: 0.9008 (pp30) cc_final: 0.8803 (pp30) REVERT: N 2141 GLN cc_start: 0.8607 (mt0) cc_final: 0.7742 (mt0) REVERT: N 2150 GLN cc_start: 0.9099 (mp10) cc_final: 0.8542 (mp10) REVERT: N 2151 LYS cc_start: 0.8576 (mtmm) cc_final: 0.8249 (mtmm) REVERT: N 2195 ARG cc_start: 0.8790 (mpp80) cc_final: 0.8572 (mpp80) REVERT: N 2202 ASP cc_start: 0.9048 (t0) cc_final: 0.8653 (t0) REVERT: N 2205 GLN cc_start: 0.8500 (tt0) cc_final: 0.7683 (tt0) REVERT: N 2241 MET cc_start: 0.7998 (tpt) cc_final: 0.7648 (tmm) REVERT: N 2537 LEU cc_start: 0.7053 (mt) cc_final: 0.6801 (mt) REVERT: N 2607 PHE cc_start: 0.8859 (m-80) cc_final: 0.8057 (m-80) REVERT: N 2617 MET cc_start: 0.9243 (mmp) cc_final: 0.9004 (mmp) REVERT: N 2633 ARG cc_start: 0.9041 (mtp-110) cc_final: 0.8313 (mtp180) REVERT: N 2636 LYS cc_start: 0.9516 (mtpp) cc_final: 0.9177 (tppt) REVERT: N 2663 LEU cc_start: 0.9458 (mt) cc_final: 0.9027 (mt) REVERT: N 2701 ASN cc_start: 0.8490 (m110) cc_final: 0.8274 (m110) REVERT: N 2714 GLN cc_start: 0.2799 (OUTLIER) cc_final: 0.2437 (pp30) REVERT: N 2879 PHE cc_start: 0.8927 (m-10) cc_final: 0.8636 (m-10) REVERT: N 2891 ASP cc_start: 0.8823 (t70) cc_final: 0.8387 (t0) REVERT: N 2912 ASP cc_start: 0.8263 (m-30) cc_final: 0.7915 (p0) REVERT: N 2970 MET cc_start: 0.6617 (mtp) cc_final: 0.6156 (mpp) REVERT: N 3001 LEU cc_start: 0.8567 (tp) cc_final: 0.8294 (tt) REVERT: N 3009 MET cc_start: 0.8460 (tmm) cc_final: 0.8231 (tmm) REVERT: N 3082 ASP cc_start: 0.8747 (t0) cc_final: 0.8419 (t0) REVERT: N 3091 GLU cc_start: 0.8308 (pm20) cc_final: 0.7912 (mp0) REVERT: N 3148 MET cc_start: 0.6872 (ttt) cc_final: 0.6305 (ttt) REVERT: N 3151 GLU cc_start: 0.9541 (mp0) cc_final: 0.9212 (pm20) REVERT: N 3164 TYR cc_start: 0.9489 (t80) cc_final: 0.9103 (t80) REVERT: N 3201 ILE cc_start: 0.9396 (mp) cc_final: 0.9032 (mp) REVERT: N 3309 GLU cc_start: 0.8350 (tt0) cc_final: 0.7843 (tt0) REVERT: O 156 TYR cc_start: 0.8800 (m-10) cc_final: 0.8439 (m-80) REVERT: O 193 TYR cc_start: 0.9213 (m-80) cc_final: 0.8908 (m-80) REVERT: O 289 GLN cc_start: 0.9639 (tt0) cc_final: 0.9218 (tp40) REVERT: O 297 HIS cc_start: 0.4777 (p-80) cc_final: 0.4465 (p90) REVERT: O 298 LYS cc_start: 0.9234 (ptpp) cc_final: 0.8754 (mmtt) REVERT: O 341 PHE cc_start: 0.9347 (m-80) cc_final: 0.8818 (m-80) REVERT: O 376 LEU cc_start: 0.9493 (tp) cc_final: 0.9251 (pp) REVERT: O 441 LEU cc_start: 0.9561 (mt) cc_final: 0.9097 (mp) REVERT: O 442 TYR cc_start: 0.8813 (m-80) cc_final: 0.8133 (t80) REVERT: O 516 ILE cc_start: 0.9507 (mm) cc_final: 0.9180 (pt) outliers start: 4 outliers final: 1 residues processed: 2669 average time/residue: 0.8456 time to fit residues: 3883.3455 Evaluate side-chains 2246 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2242 time to evaluate : 7.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 941 optimal weight: 6.9990 chunk 641 optimal weight: 9.9990 chunk 16 optimal weight: 6.9990 chunk 842 optimal weight: 0.9990 chunk 466 optimal weight: 10.0000 chunk 965 optimal weight: 0.3980 chunk 781 optimal weight: 0.2980 chunk 1 optimal weight: 5.9990 chunk 577 optimal weight: 2.9990 chunk 1015 optimal weight: 0.2980 chunk 285 optimal weight: 4.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 848 ASN ** A 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 911 ASN ** A1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1043 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2111 GLN ** B2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2714 GLN ** B3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3281 ASN ** D 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 848 ASN ** D 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN D1116 GLN ** E2072 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2073 GLN E2110 GLN ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2553 GLN ** E2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3215 GLN ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3281 ASN ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 843 ASN ** G 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2553 GLN ** H2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2714 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3100 GLN ** H3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3281 ASN ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 843 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1041 ASN ** K2090 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M1158 GLN N2090 GLN N2553 GLN N2581 GLN ** N2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N3281 ASN ** O 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 566 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7160 moved from start: 0.5891 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 95965 Z= 0.187 Angle : 0.692 11.674 130000 Z= 0.356 Chirality : 0.044 0.393 14420 Planarity : 0.005 0.080 16865 Dihedral : 5.923 31.931 12800 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 11.74 Ramachandran Plot: Outliers : 0.37 % Allowed : 8.46 % Favored : 91.18 % Rotamer: Outliers : 0.03 % Allowed : 2.19 % Favored : 97.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -1.64 (0.08), residues: 11720 helix: -0.09 (0.07), residues: 5225 sheet: -1.00 (0.18), residues: 750 loop : -2.09 (0.08), residues: 5745 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP J 654 HIS 0.007 0.001 HIS H2941 PHE 0.023 0.002 PHE D 838 TYR 0.030 0.001 TYR B2946 ARG 0.008 0.001 ARG D 187 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2623 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2620 time to evaluate : 7.941 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 63 ASP cc_start: 0.7691 (m-30) cc_final: 0.6515 (t0) REVERT: A 71 ARG cc_start: 0.9261 (mmp80) cc_final: 0.8565 (tpt170) REVERT: A 636 LEU cc_start: 0.9348 (tp) cc_final: 0.9105 (tp) REVERT: A 640 LEU cc_start: 0.9592 (mt) cc_final: 0.9375 (mt) REVERT: A 651 PHE cc_start: 0.9634 (t80) cc_final: 0.9268 (t80) REVERT: A 849 VAL cc_start: 0.7598 (t) cc_final: 0.7359 (t) REVERT: A 896 MET cc_start: 0.9541 (ttp) cc_final: 0.9215 (ptm) REVERT: A 968 THR cc_start: 0.8148 (m) cc_final: 0.7879 (p) REVERT: A 1041 ASN cc_start: 0.8568 (t0) cc_final: 0.7799 (t0) REVERT: A 1047 ASP cc_start: 0.8529 (t0) cc_final: 0.8264 (t0) REVERT: A 1085 ASP cc_start: 0.8283 (t0) cc_final: 0.8066 (t70) REVERT: A 1113 ARG cc_start: 0.8816 (mmm-85) cc_final: 0.8350 (mmm-85) REVERT: A 1116 GLN cc_start: 0.9347 (mt0) cc_final: 0.9019 (mm110) REVERT: A 1132 MET cc_start: 0.8897 (mtp) cc_final: 0.8623 (mtp) REVERT: B 2001 MET cc_start: 0.9334 (tmm) cc_final: 0.8914 (tmm) REVERT: B 2021 TYR cc_start: 0.8768 (t80) cc_final: 0.8394 (t80) REVERT: B 2032 PHE cc_start: 0.8844 (m-80) cc_final: 0.8256 (m-80) REVERT: B 2044 ASP cc_start: 0.9031 (m-30) cc_final: 0.8806 (m-30) REVERT: B 2047 ASP cc_start: 0.9313 (t70) cc_final: 0.9076 (t70) REVERT: B 2060 ILE cc_start: 0.9043 (pt) cc_final: 0.8525 (mp) REVERT: B 2073 GLN cc_start: 0.9332 (tm-30) cc_final: 0.8916 (tm-30) REVERT: B 2095 ASP cc_start: 0.8221 (m-30) cc_final: 0.7851 (m-30) REVERT: B 2111 GLN cc_start: 0.9145 (OUTLIER) cc_final: 0.8929 (pp30) REVERT: B 2141 GLN cc_start: 0.8677 (mt0) cc_final: 0.7771 (mt0) REVERT: B 2150 GLN cc_start: 0.8921 (mp10) cc_final: 0.8477 (mp10) REVERT: B 2165 ASN cc_start: 0.9140 (t0) cc_final: 0.8768 (t0) REVERT: B 2195 ARG cc_start: 0.8964 (mpp80) cc_final: 0.7522 (mpp80) REVERT: B 2197 PHE cc_start: 0.9153 (m-80) cc_final: 0.8951 (m-80) REVERT: B 2202 ASP cc_start: 0.8743 (t0) cc_final: 0.8537 (t0) REVERT: B 2205 GLN cc_start: 0.8502 (tt0) cc_final: 0.7598 (tt0) REVERT: B 2210 SER cc_start: 0.9119 (m) cc_final: 0.8879 (p) REVERT: B 2607 PHE cc_start: 0.9062 (m-80) cc_final: 0.8380 (m-80) REVERT: B 2636 LYS cc_start: 0.9390 (mtpp) cc_final: 0.9104 (tppt) REVERT: B 2701 ASN cc_start: 0.8701 (m110) cc_final: 0.8401 (m110) REVERT: B 2864 PRO cc_start: 0.9131 (Cg_exo) cc_final: 0.8609 (Cg_endo) REVERT: B 2883 LEU cc_start: 0.9495 (mt) cc_final: 0.9242 (mt) REVERT: B 2891 ASP cc_start: 0.8298 (t0) cc_final: 0.7890 (t0) REVERT: B 2912 ASP cc_start: 0.8492 (m-30) cc_final: 0.7992 (p0) REVERT: B 3009 MET cc_start: 0.9245 (tmm) cc_final: 0.8890 (tmm) REVERT: B 3012 TYR cc_start: 0.7713 (t80) cc_final: 0.7269 (t80) REVERT: B 3013 GLN cc_start: 0.9010 (pm20) cc_final: 0.8655 (pm20) REVERT: B 3015 ASP cc_start: 0.9180 (m-30) cc_final: 0.8902 (m-30) REVERT: B 3101 LEU cc_start: 0.9740 (mm) cc_final: 0.9529 (mm) REVERT: B 3161 GLU cc_start: 0.9651 (tm-30) cc_final: 0.9283 (tm-30) REVERT: B 3165 VAL cc_start: 0.9399 (t) cc_final: 0.9070 (t) REVERT: B 3309 GLU cc_start: 0.8386 (tt0) cc_final: 0.7866 (tt0) REVERT: B 3339 LYS cc_start: 0.9575 (mptt) cc_final: 0.9293 (mmtm) REVERT: C 153 LEU cc_start: 0.9459 (mt) cc_final: 0.8811 (mp) REVERT: C 193 TYR cc_start: 0.9144 (m-80) cc_final: 0.8809 (m-80) REVERT: C 297 HIS cc_start: 0.5426 (p-80) cc_final: 0.5205 (p90) REVERT: C 298 LYS cc_start: 0.9327 (ptpp) cc_final: 0.9006 (mmtt) REVERT: C 341 PHE cc_start: 0.9545 (m-80) cc_final: 0.9090 (m-80) REVERT: C 441 LEU cc_start: 0.9626 (mt) cc_final: 0.8961 (mt) REVERT: C 442 TYR cc_start: 0.8813 (m-80) cc_final: 0.8156 (t80) REVERT: C 601 TYR cc_start: 0.7907 (m-80) cc_final: 0.7290 (m-80) REVERT: D 168 LYS cc_start: 0.9297 (mttm) cc_final: 0.8997 (mptt) REVERT: D 182 ARG cc_start: 0.7859 (mtt180) cc_final: 0.7634 (mtt90) REVERT: D 202 TYR cc_start: 0.9284 (m-80) cc_final: 0.8841 (m-80) REVERT: D 222 TYR cc_start: 0.8869 (t80) cc_final: 0.8278 (t80) REVERT: D 285 LYS cc_start: 0.8655 (pttp) cc_final: 0.8350 (pttm) REVERT: D 289 VAL cc_start: 0.9328 (t) cc_final: 0.8703 (t) REVERT: D 640 LEU cc_start: 0.9583 (mt) cc_final: 0.9148 (mt) REVERT: D 655 LEU cc_start: 0.8522 (mm) cc_final: 0.7965 (mm) REVERT: D 767 MET cc_start: 0.9167 (mmm) cc_final: 0.8833 (mmm) REVERT: D 783 PHE cc_start: 0.8225 (t80) cc_final: 0.7546 (t80) REVERT: D 1046 GLU cc_start: 0.7902 (tp30) cc_final: 0.7354 (tp30) REVERT: D 1052 TYR cc_start: 0.8930 (t80) cc_final: 0.8586 (t80) REVERT: D 1085 ASP cc_start: 0.7814 (t0) cc_final: 0.7572 (t0) REVERT: D 1113 ARG cc_start: 0.8679 (mmm-85) cc_final: 0.8462 (mmm-85) REVERT: D 1116 GLN cc_start: 0.9316 (mt0) cc_final: 0.8793 (mm-40) REVERT: D 1149 GLU cc_start: 0.7758 (tt0) cc_final: 0.7325 (tp30) REVERT: E 2001 MET cc_start: 0.9134 (tmm) cc_final: 0.8748 (tmm) REVERT: E 2021 TYR cc_start: 0.8218 (t80) cc_final: 0.7819 (t80) REVERT: E 2039 ILE cc_start: 0.8969 (mm) cc_final: 0.8602 (mm) REVERT: E 2044 ASP cc_start: 0.8643 (m-30) cc_final: 0.8279 (m-30) REVERT: E 2060 ILE cc_start: 0.8492 (pt) cc_final: 0.8047 (mp) REVERT: E 2095 ASP cc_start: 0.8550 (m-30) cc_final: 0.8335 (m-30) REVERT: E 2141 GLN cc_start: 0.8514 (mt0) cc_final: 0.7599 (mt0) REVERT: E 2151 LYS cc_start: 0.8738 (mtmm) cc_final: 0.8485 (mtmm) REVERT: E 2164 SER cc_start: 0.7812 (t) cc_final: 0.7605 (m) REVERT: E 2202 ASP cc_start: 0.9190 (t0) cc_final: 0.8605 (t0) REVERT: E 2205 GLN cc_start: 0.8708 (tt0) cc_final: 0.8183 (tt0) REVERT: E 2210 SER cc_start: 0.9083 (m) cc_final: 0.8829 (p) REVERT: E 2237 ARG cc_start: 0.8855 (mmm-85) cc_final: 0.8442 (mmm-85) REVERT: E 2607 PHE cc_start: 0.9026 (m-80) cc_final: 0.8785 (m-80) REVERT: E 2796 GLU cc_start: 0.8530 (mp0) cc_final: 0.7777 (pm20) REVERT: E 2798 ARG cc_start: 0.7627 (ppt170) cc_final: 0.7175 (mpt180) REVERT: E 2802 ASP cc_start: 0.8942 (m-30) cc_final: 0.8624 (m-30) REVERT: E 2891 ASP cc_start: 0.8007 (t0) cc_final: 0.7798 (t0) REVERT: E 2912 ASP cc_start: 0.8274 (m-30) cc_final: 0.7556 (p0) REVERT: E 3006 GLU cc_start: 0.8475 (tp30) cc_final: 0.8113 (tp30) REVERT: E 3010 ILE cc_start: 0.8488 (mt) cc_final: 0.8062 (tp) REVERT: E 3013 GLN cc_start: 0.8810 (pm20) cc_final: 0.8555 (pm20) REVERT: E 3015 ASP cc_start: 0.9234 (m-30) cc_final: 0.8991 (m-30) REVERT: E 3036 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8171 (tm-30) REVERT: E 3097 LEU cc_start: 0.9345 (mt) cc_final: 0.8907 (mt) REVERT: E 3101 LEU cc_start: 0.9702 (mm) cc_final: 0.9118 (mm) REVERT: E 3141 ASN cc_start: 0.7887 (t0) cc_final: 0.7451 (t0) REVERT: E 3148 MET cc_start: 0.7241 (ttt) cc_final: 0.6920 (ttt) REVERT: E 3151 GLU cc_start: 0.9594 (mp0) cc_final: 0.9231 (pm20) REVERT: E 3161 GLU cc_start: 0.9593 (tm-30) cc_final: 0.9308 (tm-30) REVERT: E 3165 VAL cc_start: 0.9436 (t) cc_final: 0.9035 (t) REVERT: F 193 TYR cc_start: 0.9232 (m-80) cc_final: 0.8686 (m-80) REVERT: F 289 GLN cc_start: 0.9583 (tt0) cc_final: 0.9059 (tp40) REVERT: F 297 HIS cc_start: 0.5267 (p-80) cc_final: 0.4485 (p90) REVERT: F 298 LYS cc_start: 0.9422 (ptpp) cc_final: 0.8793 (mmtt) REVERT: F 301 LEU cc_start: 0.9413 (pt) cc_final: 0.8922 (pt) REVERT: F 341 PHE cc_start: 0.9446 (m-80) cc_final: 0.8714 (m-80) REVERT: F 441 LEU cc_start: 0.9579 (mt) cc_final: 0.9013 (mt) REVERT: F 442 TYR cc_start: 0.8959 (m-80) cc_final: 0.8223 (t80) REVERT: F 581 SER cc_start: 0.9166 (m) cc_final: 0.8947 (m) REVERT: G 63 ASP cc_start: 0.7768 (m-30) cc_final: 0.7485 (m-30) REVERT: G 71 ARG cc_start: 0.8608 (mtt180) cc_final: 0.7920 (tpt170) REVERT: G 222 TYR cc_start: 0.8909 (t80) cc_final: 0.8257 (t80) REVERT: G 595 ARG cc_start: 0.8659 (tpt90) cc_final: 0.8394 (tpt90) REVERT: G 607 LEU cc_start: 0.9076 (mt) cc_final: 0.8801 (mt) REVERT: G 640 LEU cc_start: 0.9600 (mt) cc_final: 0.9321 (mt) REVERT: G 651 PHE cc_start: 0.9536 (t80) cc_final: 0.9324 (t80) REVERT: G 764 LEU cc_start: 0.8507 (pp) cc_final: 0.8218 (pp) REVERT: G 765 ILE cc_start: 0.9116 (mt) cc_final: 0.8798 (mm) REVERT: G 766 LEU cc_start: 0.9472 (tt) cc_final: 0.9231 (tt) REVERT: G 807 LEU cc_start: 0.9660 (pp) cc_final: 0.9358 (tp) REVERT: G 834 MET cc_start: 0.9495 (mpp) cc_final: 0.9177 (mpp) REVERT: G 849 VAL cc_start: 0.7450 (t) cc_final: 0.7184 (t) REVERT: G 968 THR cc_start: 0.8123 (m) cc_final: 0.7788 (p) REVERT: G 994 ASN cc_start: 0.8592 (m-40) cc_final: 0.8185 (m110) REVERT: G 1047 ASP cc_start: 0.8305 (t70) cc_final: 0.7566 (t0) REVERT: G 1116 GLN cc_start: 0.9276 (mt0) cc_final: 0.8890 (mm110) REVERT: G 1149 GLU cc_start: 0.7647 (tt0) cc_final: 0.7405 (tp30) REVERT: G 1152 MET cc_start: 0.6901 (tmm) cc_final: 0.6563 (tmm) REVERT: H 2024 GLN cc_start: 0.8304 (mm110) cc_final: 0.7905 (mm-40) REVERT: H 2032 PHE cc_start: 0.8723 (m-80) cc_final: 0.8445 (m-80) REVERT: H 2044 ASP cc_start: 0.8650 (m-30) cc_final: 0.8396 (m-30) REVERT: H 2060 ILE cc_start: 0.8682 (pt) cc_final: 0.8379 (mp) REVERT: H 2072 GLN cc_start: 0.8755 (tt0) cc_final: 0.8451 (tt0) REVERT: H 2073 GLN cc_start: 0.9202 (tm-30) cc_final: 0.8718 (tm-30) REVERT: H 2095 ASP cc_start: 0.8830 (m-30) cc_final: 0.8533 (m-30) REVERT: H 2111 GLN cc_start: 0.8782 (pp30) cc_final: 0.8456 (pp30) REVERT: H 2141 GLN cc_start: 0.8799 (mt0) cc_final: 0.8399 (mt0) REVERT: H 2150 GLN cc_start: 0.9027 (mp10) cc_final: 0.8697 (mp10) REVERT: H 2166 LEU cc_start: 0.9242 (mt) cc_final: 0.8804 (mt) REVERT: H 2195 ARG cc_start: 0.8590 (mpp80) cc_final: 0.8309 (mpp80) REVERT: H 2202 ASP cc_start: 0.8887 (t0) cc_final: 0.8463 (t0) REVERT: H 2205 GLN cc_start: 0.8624 (tt0) cc_final: 0.8257 (tt0) REVERT: H 2535 GLN cc_start: 0.8600 (pm20) cc_final: 0.8095 (pp30) REVERT: H 2607 PHE cc_start: 0.8967 (m-80) cc_final: 0.7671 (m-80) REVERT: H 2639 PHE cc_start: 0.9566 (t80) cc_final: 0.8343 (t80) REVERT: H 2701 ASN cc_start: 0.8792 (m110) cc_final: 0.8491 (m110) REVERT: H 2849 ASN cc_start: 0.7748 (p0) cc_final: 0.7520 (p0) REVERT: H 2864 PRO cc_start: 0.8761 (Cg_exo) cc_final: 0.8451 (Cg_endo) REVERT: H 2879 PHE cc_start: 0.8986 (m-10) cc_final: 0.8556 (m-10) REVERT: H 2883 LEU cc_start: 0.9444 (mt) cc_final: 0.9108 (mt) REVERT: H 2887 LEU cc_start: 0.9452 (mm) cc_final: 0.9233 (mm) REVERT: H 2891 ASP cc_start: 0.8298 (t0) cc_final: 0.8039 (t0) REVERT: H 2912 ASP cc_start: 0.8320 (m-30) cc_final: 0.7951 (p0) REVERT: H 2943 LYS cc_start: 0.9029 (mmtm) cc_final: 0.8758 (mmtt) REVERT: H 3010 ILE cc_start: 0.9111 (mt) cc_final: 0.8735 (tp) REVERT: H 3105 TYR cc_start: 0.8268 (t80) cc_final: 0.7901 (t80) REVERT: H 3134 PHE cc_start: 0.8679 (m-80) cc_final: 0.7438 (m-10) REVERT: H 3141 ASN cc_start: 0.7829 (t0) cc_final: 0.7553 (t0) REVERT: H 3161 GLU cc_start: 0.9487 (tp30) cc_final: 0.9280 (tp30) REVERT: H 3164 TYR cc_start: 0.8998 (t80) cc_final: 0.8714 (t80) REVERT: I 193 TYR cc_start: 0.9074 (m-80) cc_final: 0.8666 (m-80) REVERT: I 289 GLN cc_start: 0.9603 (tt0) cc_final: 0.9150 (tp40) REVERT: I 298 LYS cc_start: 0.9214 (ptpp) cc_final: 0.8691 (mmtt) REVERT: I 301 LEU cc_start: 0.9124 (pt) cc_final: 0.8649 (pt) REVERT: I 335 PHE cc_start: 0.8662 (m-80) cc_final: 0.8204 (m-80) REVERT: I 341 PHE cc_start: 0.8786 (m-80) cc_final: 0.8130 (m-80) REVERT: I 376 LEU cc_start: 0.9527 (tp) cc_final: 0.9250 (pp) REVERT: I 441 LEU cc_start: 0.9469 (mt) cc_final: 0.8922 (mp) REVERT: I 442 TYR cc_start: 0.8798 (m-80) cc_final: 0.8229 (t80) REVERT: I 516 ILE cc_start: 0.9464 (mm) cc_final: 0.9195 (pt) REVERT: I 581 SER cc_start: 0.8744 (m) cc_final: 0.8534 (m) REVERT: I 612 MET cc_start: 0.9390 (mmm) cc_final: 0.9133 (ttm) REVERT: J 63 ASP cc_start: 0.7279 (m-30) cc_final: 0.6502 (t0) REVERT: J 72 PHE cc_start: 0.8986 (t80) cc_final: 0.8736 (t80) REVERT: J 202 TYR cc_start: 0.9186 (m-80) cc_final: 0.8826 (m-80) REVERT: J 640 LEU cc_start: 0.9555 (mt) cc_final: 0.9287 (mt) REVERT: J 654 TRP cc_start: 0.7384 (p90) cc_final: 0.6913 (p90) REVERT: J 783 PHE cc_start: 0.8126 (t80) cc_final: 0.7311 (t80) REVERT: J 896 MET cc_start: 0.9566 (ttp) cc_final: 0.9317 (ttt) REVERT: J 938 GLU cc_start: 0.9182 (tm-30) cc_final: 0.8958 (tm-30) REVERT: J 986 LEU cc_start: 0.8968 (tp) cc_final: 0.8484 (tp) REVERT: J 1050 HIS cc_start: 0.8717 (m90) cc_final: 0.7584 (m170) REVERT: J 1052 TYR cc_start: 0.9039 (t80) cc_final: 0.8626 (t80) REVERT: J 1085 ASP cc_start: 0.8273 (t70) cc_final: 0.8043 (t70) REVERT: J 1113 ARG cc_start: 0.8900 (mmm-85) cc_final: 0.7919 (mmm-85) REVERT: J 1149 GLU cc_start: 0.7612 (mm-30) cc_final: 0.7166 (tp30) REVERT: K 2001 MET cc_start: 0.9065 (tmm) cc_final: 0.7957 (tmm) REVERT: K 2021 TYR cc_start: 0.8485 (t80) cc_final: 0.7995 (t80) REVERT: K 2032 PHE cc_start: 0.8705 (m-80) cc_final: 0.7982 (m-80) REVERT: K 2039 ILE cc_start: 0.8711 (mm) cc_final: 0.8423 (mm) REVERT: K 2044 ASP cc_start: 0.8781 (m-30) cc_final: 0.8451 (m-30) REVERT: K 2047 ASP cc_start: 0.9184 (t70) cc_final: 0.8928 (t70) REVERT: K 2060 ILE cc_start: 0.8861 (pt) cc_final: 0.8514 (mp) REVERT: K 2073 GLN cc_start: 0.9258 (tm-30) cc_final: 0.8957 (tm-30) REVERT: K 2091 GLN cc_start: 0.9617 (mm-40) cc_final: 0.9031 (mt0) REVERT: K 2095 ASP cc_start: 0.8502 (m-30) cc_final: 0.8280 (m-30) REVERT: K 2133 PHE cc_start: 0.8511 (m-10) cc_final: 0.8134 (m-10) REVERT: K 2150 GLN cc_start: 0.9167 (mp10) cc_final: 0.8616 (mp10) REVERT: K 2151 LYS cc_start: 0.8332 (mtmm) cc_final: 0.7973 (mtmm) REVERT: K 2162 GLU cc_start: 0.8623 (tt0) cc_final: 0.8339 (tt0) REVERT: K 2167 GLU cc_start: 0.8889 (pp20) cc_final: 0.8611 (pp20) REVERT: K 2195 ARG cc_start: 0.8917 (mpp80) cc_final: 0.8452 (mpp80) REVERT: K 2202 ASP cc_start: 0.8928 (t0) cc_final: 0.8367 (t0) REVERT: K 2205 GLN cc_start: 0.8554 (tt0) cc_final: 0.7730 (tt0) REVERT: K 2237 ARG cc_start: 0.8634 (mmm-85) cc_final: 0.8349 (mmm-85) REVERT: K 2241 MET cc_start: 0.8037 (tpt) cc_final: 0.7747 (tmm) REVERT: K 2324 MET cc_start: 0.1455 (mmt) cc_final: 0.1107 (mmt) REVERT: K 2636 LYS cc_start: 0.9484 (mtpp) cc_final: 0.9206 (tppt) REVERT: K 2701 ASN cc_start: 0.8810 (m110) cc_final: 0.8437 (m110) REVERT: K 2859 ASN cc_start: 0.8488 (t0) cc_final: 0.7630 (t0) REVERT: K 2864 PRO cc_start: 0.9160 (Cg_exo) cc_final: 0.8867 (Cg_endo) REVERT: K 2891 ASP cc_start: 0.8643 (t0) cc_final: 0.7995 (t0) REVERT: K 2912 ASP cc_start: 0.8229 (m-30) cc_final: 0.7753 (p0) REVERT: K 2922 LYS cc_start: 0.8260 (mtmm) cc_final: 0.7930 (mttp) REVERT: K 2943 LYS cc_start: 0.9209 (mptt) cc_final: 0.8947 (mmtt) REVERT: K 3007 ILE cc_start: 0.9567 (tt) cc_final: 0.9331 (tp) REVERT: K 3013 GLN cc_start: 0.9086 (pm20) cc_final: 0.8734 (pm20) REVERT: K 3141 ASN cc_start: 0.7862 (t0) cc_final: 0.7077 (t0) REVERT: K 3161 GLU cc_start: 0.9615 (tm-30) cc_final: 0.9323 (tm-30) REVERT: K 3165 VAL cc_start: 0.9426 (t) cc_final: 0.9089 (t) REVERT: K 3309 GLU cc_start: 0.8012 (tt0) cc_final: 0.7693 (tt0) REVERT: L 193 TYR cc_start: 0.9170 (m-80) cc_final: 0.8893 (m-80) REVERT: L 298 LYS cc_start: 0.9235 (ptpp) cc_final: 0.8838 (mmtt) REVERT: L 303 PHE cc_start: 0.9026 (p90) cc_final: 0.8615 (p90) REVERT: L 335 PHE cc_start: 0.8313 (m-80) cc_final: 0.7703 (m-80) REVERT: L 441 LEU cc_start: 0.9566 (mt) cc_final: 0.9001 (mp) REVERT: L 442 TYR cc_start: 0.8914 (m-80) cc_final: 0.8248 (t80) REVERT: M 63 ASP cc_start: 0.7251 (m-30) cc_final: 0.6219 (t0) REVERT: M 168 LYS cc_start: 0.9199 (mttm) cc_final: 0.8922 (mmtt) REVERT: M 188 ARG cc_start: 0.7622 (tpm170) cc_final: 0.7338 (mmm160) REVERT: M 222 TYR cc_start: 0.8693 (t80) cc_final: 0.8253 (t80) REVERT: M 640 LEU cc_start: 0.9573 (mt) cc_final: 0.9256 (mt) REVERT: M 766 LEU cc_start: 0.9498 (tt) cc_final: 0.9189 (tt) REVERT: M 821 LEU cc_start: 0.8823 (mm) cc_final: 0.8516 (mm) REVERT: M 843 ASN cc_start: 0.7247 (t0) cc_final: 0.6636 (t0) REVERT: M 849 VAL cc_start: 0.7460 (t) cc_final: 0.7196 (t) REVERT: M 879 MET cc_start: 0.9241 (pmm) cc_final: 0.9030 (pmm) REVERT: M 994 ASN cc_start: 0.8633 (m-40) cc_final: 0.8184 (m110) REVERT: M 1113 ARG cc_start: 0.8782 (mmm-85) cc_final: 0.8461 (mmm-85) REVERT: M 1116 GLN cc_start: 0.9264 (mt0) cc_final: 0.8813 (mm-40) REVERT: M 1145 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8663 (mt-10) REVERT: N 2011 GLU cc_start: 0.9194 (tm-30) cc_final: 0.8736 (tm-30) REVERT: N 2044 ASP cc_start: 0.8566 (m-30) cc_final: 0.8213 (m-30) REVERT: N 2047 ASP cc_start: 0.9118 (t70) cc_final: 0.8869 (t70) REVERT: N 2060 ILE cc_start: 0.9006 (pt) cc_final: 0.8600 (mp) REVERT: N 2141 GLN cc_start: 0.8695 (mt0) cc_final: 0.8053 (mp-120) REVERT: N 2151 LYS cc_start: 0.8609 (mtmm) cc_final: 0.8247 (mtmm) REVERT: N 2157 LEU cc_start: 0.9323 (tp) cc_final: 0.9100 (tp) REVERT: N 2162 GLU cc_start: 0.8615 (tt0) cc_final: 0.8401 (tt0) REVERT: N 2195 ARG cc_start: 0.8807 (mpp80) cc_final: 0.8500 (mpp80) REVERT: N 2202 ASP cc_start: 0.9047 (t0) cc_final: 0.8548 (t0) REVERT: N 2205 GLN cc_start: 0.8582 (tt0) cc_final: 0.7804 (tt0) REVERT: N 2241 MET cc_start: 0.8113 (tpt) cc_final: 0.7555 (tmm) REVERT: N 2537 LEU cc_start: 0.6811 (mt) cc_final: 0.6512 (mt) REVERT: N 2607 PHE cc_start: 0.8916 (m-80) cc_final: 0.8271 (m-80) REVERT: N 2633 ARG cc_start: 0.9036 (mtp-110) cc_final: 0.8402 (mtp180) REVERT: N 2636 LYS cc_start: 0.9517 (mtpp) cc_final: 0.9097 (tppt) REVERT: N 2724 SER cc_start: 0.9363 (m) cc_final: 0.9163 (p) REVERT: N 2864 PRO cc_start: 0.9072 (Cg_exo) cc_final: 0.8745 (Cg_endo) REVERT: N 2879 PHE cc_start: 0.8989 (m-10) cc_final: 0.8683 (m-10) REVERT: N 2883 LEU cc_start: 0.9383 (mt) cc_final: 0.9151 (mt) REVERT: N 2912 ASP cc_start: 0.8274 (m-30) cc_final: 0.7953 (p0) REVERT: N 3097 LEU cc_start: 0.9426 (mt) cc_final: 0.9173 (mt) REVERT: N 3161 GLU cc_start: 0.9511 (tm-30) cc_final: 0.9280 (tm-30) REVERT: N 3164 TYR cc_start: 0.9438 (t80) cc_final: 0.9143 (t80) REVERT: N 3165 VAL cc_start: 0.9187 (t) cc_final: 0.8859 (t) REVERT: N 3168 ASN cc_start: 0.8357 (t0) cc_final: 0.8114 (t0) REVERT: N 3309 GLU cc_start: 0.8402 (tt0) cc_final: 0.7964 (tt0) REVERT: O 156 TYR cc_start: 0.8787 (m-10) cc_final: 0.8225 (m-10) REVERT: O 193 TYR cc_start: 0.9217 (m-80) cc_final: 0.8799 (m-80) REVERT: O 289 GLN cc_start: 0.9566 (tt0) cc_final: 0.9140 (tp40) REVERT: O 297 HIS cc_start: 0.4839 (p-80) cc_final: 0.4474 (p90) REVERT: O 298 LYS cc_start: 0.9267 (ptpp) cc_final: 0.8780 (mmtt) REVERT: O 441 LEU cc_start: 0.9535 (mt) cc_final: 0.9076 (mp) REVERT: O 442 TYR cc_start: 0.8867 (m-80) cc_final: 0.8196 (t80) REVERT: O 516 ILE cc_start: 0.9517 (mm) cc_final: 0.9215 (pt) outliers start: 3 outliers final: 1 residues processed: 2622 average time/residue: 0.8676 time to fit residues: 3922.5170 Evaluate side-chains 2207 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2205 time to evaluate : 7.978 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 380 optimal weight: 0.9990 chunk 1018 optimal weight: 8.9990 chunk 223 optimal weight: 8.9990 chunk 663 optimal weight: 10.0000 chunk 279 optimal weight: 3.9990 chunk 1132 optimal weight: 20.0000 chunk 939 optimal weight: 0.0470 chunk 524 optimal weight: 0.2980 chunk 94 optimal weight: 6.9990 chunk 374 optimal weight: 0.9980 chunk 594 optimal weight: 1.9990 overall best weight: 0.8682 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1043 ASN ** B2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2689 HIS B2839 GLN ** B3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 295 GLN D 591 ASN D 848 ASN ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN E2073 GLN ** E2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3281 ASN ** F 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2111 GLN H2159 ASN ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2689 HIS H3100 GLN ** H3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3281 ASN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 566 GLN ** J 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 843 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1041 ASN ** K2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3215 GLN ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N2581 GLN ** N2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N2839 GLN ** N3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7167 moved from start: 0.6187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 95965 Z= 0.171 Angle : 0.677 11.866 130000 Z= 0.346 Chirality : 0.043 0.421 14420 Planarity : 0.005 0.058 16865 Dihedral : 5.727 29.948 12800 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 11.91 Ramachandran Plot: Outliers : 0.35 % Allowed : 7.94 % Favored : 91.72 % Rotamer: Outliers : 0.04 % Allowed : 1.84 % Favored : 98.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.08), residues: 11720 helix: 0.05 (0.07), residues: 5165 sheet: -0.92 (0.18), residues: 750 loop : -2.02 (0.08), residues: 5805 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.002 TRP G 654 HIS 0.008 0.001 HIS H2689 PHE 0.019 0.001 PHE O 334 TYR 0.031 0.001 TYR B2690 ARG 0.008 0.001 ARG H2938 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2566 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2562 time to evaluate : 8.721 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 63 ASP cc_start: 0.7601 (m-30) cc_final: 0.6407 (t0) REVERT: A 636 LEU cc_start: 0.9354 (tp) cc_final: 0.9119 (tp) REVERT: A 640 LEU cc_start: 0.9600 (mt) cc_final: 0.9282 (mt) REVERT: A 654 TRP cc_start: 0.7385 (p90) cc_final: 0.6936 (p90) REVERT: A 896 MET cc_start: 0.9553 (ttp) cc_final: 0.9227 (ptm) REVERT: A 968 THR cc_start: 0.8250 (m) cc_final: 0.8033 (p) REVERT: A 1041 ASN cc_start: 0.8512 (t0) cc_final: 0.7888 (t0) REVERT: A 1047 ASP cc_start: 0.8571 (t0) cc_final: 0.8073 (t0) REVERT: A 1085 ASP cc_start: 0.8312 (t0) cc_final: 0.8080 (t70) REVERT: A 1113 ARG cc_start: 0.8705 (mmm-85) cc_final: 0.8502 (mmm-85) REVERT: A 1116 GLN cc_start: 0.9369 (mt0) cc_final: 0.9052 (mm110) REVERT: A 1132 MET cc_start: 0.8874 (mtp) cc_final: 0.8662 (mtp) REVERT: B 2021 TYR cc_start: 0.8797 (t80) cc_final: 0.8398 (t80) REVERT: B 2024 GLN cc_start: 0.8892 (mp-120) cc_final: 0.8406 (mp10) REVERT: B 2032 PHE cc_start: 0.8864 (m-80) cc_final: 0.8255 (m-80) REVERT: B 2044 ASP cc_start: 0.9016 (m-30) cc_final: 0.8747 (m-30) REVERT: B 2047 ASP cc_start: 0.9324 (t70) cc_final: 0.9081 (t70) REVERT: B 2060 ILE cc_start: 0.9112 (pt) cc_final: 0.8603 (mp) REVERT: B 2073 GLN cc_start: 0.9313 (tm-30) cc_final: 0.8897 (tm-30) REVERT: B 2095 ASP cc_start: 0.8198 (m-30) cc_final: 0.7832 (m-30) REVERT: B 2111 GLN cc_start: 0.9137 (pp30) cc_final: 0.8879 (pp30) REVERT: B 2139 LEU cc_start: 0.8465 (mt) cc_final: 0.8097 (mt) REVERT: B 2141 GLN cc_start: 0.8636 (mt0) cc_final: 0.8349 (mp-120) REVERT: B 2150 GLN cc_start: 0.9005 (mp10) cc_final: 0.8534 (mp10) REVERT: B 2151 LYS cc_start: 0.8462 (mtmm) cc_final: 0.8204 (mtmm) REVERT: B 2165 ASN cc_start: 0.9121 (t0) cc_final: 0.8750 (t0) REVERT: B 2202 ASP cc_start: 0.9009 (t0) cc_final: 0.8513 (t0) REVERT: B 2205 GLN cc_start: 0.8534 (tt0) cc_final: 0.7590 (tt0) REVERT: B 2210 SER cc_start: 0.9163 (m) cc_final: 0.8915 (p) REVERT: B 2241 MET cc_start: 0.8287 (tpt) cc_final: 0.7974 (tmm) REVERT: B 2537 LEU cc_start: 0.7164 (mt) cc_final: 0.6720 (tt) REVERT: B 2607 PHE cc_start: 0.9179 (m-80) cc_final: 0.8239 (m-80) REVERT: B 2611 PHE cc_start: 0.8363 (m-80) cc_final: 0.8162 (m-80) REVERT: B 2636 LYS cc_start: 0.9343 (mtpp) cc_final: 0.9139 (tppp) REVERT: B 2663 LEU cc_start: 0.9271 (mt) cc_final: 0.9065 (mt) REVERT: B 2864 PRO cc_start: 0.9035 (Cg_exo) cc_final: 0.8692 (Cg_endo) REVERT: B 2891 ASP cc_start: 0.8155 (t0) cc_final: 0.7697 (t0) REVERT: B 2912 ASP cc_start: 0.8502 (m-30) cc_final: 0.7901 (p0) REVERT: B 3006 GLU cc_start: 0.8076 (tp30) cc_final: 0.7777 (tp30) REVERT: B 3009 MET cc_start: 0.9231 (tmm) cc_final: 0.8892 (tmm) REVERT: B 3012 TYR cc_start: 0.7732 (t80) cc_final: 0.7305 (t80) REVERT: B 3013 GLN cc_start: 0.9021 (pm20) cc_final: 0.8654 (pm20) REVERT: B 3015 ASP cc_start: 0.9182 (m-30) cc_final: 0.8861 (m-30) REVERT: B 3018 LYS cc_start: 0.9246 (mmmm) cc_final: 0.8890 (tppt) REVERT: B 3101 LEU cc_start: 0.9722 (mm) cc_final: 0.9450 (mm) REVERT: B 3151 GLU cc_start: 0.9515 (mp0) cc_final: 0.9284 (mp0) REVERT: B 3154 LYS cc_start: 0.9287 (mmtt) cc_final: 0.8973 (mmmt) REVERT: B 3161 GLU cc_start: 0.9577 (tm-30) cc_final: 0.9215 (tm-30) REVERT: B 3165 VAL cc_start: 0.9399 (t) cc_final: 0.9043 (t) REVERT: B 3167 GLN cc_start: 0.9520 (mm110) cc_final: 0.9150 (mp10) REVERT: B 3309 GLU cc_start: 0.8461 (tt0) cc_final: 0.7965 (tt0) REVERT: B 3339 LYS cc_start: 0.9556 (mptt) cc_final: 0.9241 (mmtm) REVERT: C 153 LEU cc_start: 0.9468 (mt) cc_final: 0.8996 (mp) REVERT: C 193 TYR cc_start: 0.9166 (m-80) cc_final: 0.8800 (m-80) REVERT: C 297 HIS cc_start: 0.5607 (p-80) cc_final: 0.5395 (p90) REVERT: C 298 LYS cc_start: 0.9334 (ptpp) cc_final: 0.9033 (mmtt) REVERT: C 341 PHE cc_start: 0.9446 (m-80) cc_final: 0.9089 (m-80) REVERT: C 441 LEU cc_start: 0.9620 (mt) cc_final: 0.8915 (mt) REVERT: C 442 TYR cc_start: 0.8857 (m-80) cc_final: 0.8213 (t80) REVERT: C 601 TYR cc_start: 0.7932 (m-80) cc_final: 0.7484 (m-80) REVERT: D 168 LYS cc_start: 0.9264 (mttm) cc_final: 0.9005 (mptt) REVERT: D 202 TYR cc_start: 0.9291 (m-80) cc_final: 0.8862 (m-80) REVERT: D 222 TYR cc_start: 0.8592 (t80) cc_final: 0.8389 (t80) REVERT: D 285 LYS cc_start: 0.8634 (pttp) cc_final: 0.8331 (pttm) REVERT: D 640 LEU cc_start: 0.9524 (mt) cc_final: 0.9165 (mt) REVERT: D 767 MET cc_start: 0.9181 (mmm) cc_final: 0.8817 (mmm) REVERT: D 783 PHE cc_start: 0.8216 (t80) cc_final: 0.7559 (t80) REVERT: D 849 VAL cc_start: 0.7187 (t) cc_final: 0.6911 (t) REVERT: D 873 ASN cc_start: 0.7708 (m-40) cc_final: 0.7434 (m-40) REVERT: D 896 MET cc_start: 0.9496 (ttp) cc_final: 0.9225 (ptp) REVERT: D 1052 TYR cc_start: 0.8990 (t80) cc_final: 0.8608 (t80) REVERT: D 1085 ASP cc_start: 0.7886 (t0) cc_final: 0.7625 (t0) REVERT: D 1113 ARG cc_start: 0.8816 (mmm-85) cc_final: 0.8497 (mmm-85) REVERT: D 1149 GLU cc_start: 0.7782 (tt0) cc_final: 0.7332 (tp30) REVERT: E 2001 MET cc_start: 0.9101 (tmm) cc_final: 0.8673 (tmm) REVERT: E 2021 TYR cc_start: 0.8137 (t80) cc_final: 0.7765 (t80) REVERT: E 2039 ILE cc_start: 0.8931 (mm) cc_final: 0.8646 (mm) REVERT: E 2040 LYS cc_start: 0.7008 (mmtt) cc_final: 0.6800 (mmtt) REVERT: E 2044 ASP cc_start: 0.8629 (m-30) cc_final: 0.8303 (m-30) REVERT: E 2060 ILE cc_start: 0.8498 (pt) cc_final: 0.8133 (mp) REVERT: E 2141 GLN cc_start: 0.8580 (mt0) cc_final: 0.8103 (mt0) REVERT: E 2150 GLN cc_start: 0.9190 (mp10) cc_final: 0.8703 (mp10) REVERT: E 2195 ARG cc_start: 0.8448 (mpp80) cc_final: 0.8038 (mpp80) REVERT: E 2202 ASP cc_start: 0.9213 (t0) cc_final: 0.8621 (t0) REVERT: E 2205 GLN cc_start: 0.8662 (tt0) cc_final: 0.8195 (tt0) REVERT: E 2237 ARG cc_start: 0.8818 (mmm-85) cc_final: 0.8383 (mmm-85) REVERT: E 2686 ASP cc_start: 0.9360 (t0) cc_final: 0.8849 (p0) REVERT: E 2796 GLU cc_start: 0.8522 (mp0) cc_final: 0.8231 (pm20) REVERT: E 2798 ARG cc_start: 0.7665 (ppt170) cc_final: 0.7174 (mpt180) REVERT: E 2802 ASP cc_start: 0.8982 (m-30) cc_final: 0.8650 (m-30) REVERT: E 2868 ARG cc_start: 0.9476 (mmm160) cc_final: 0.8923 (mmp80) REVERT: E 2874 GLU cc_start: 0.9071 (pp20) cc_final: 0.8864 (pp20) REVERT: E 2891 ASP cc_start: 0.7983 (t0) cc_final: 0.7761 (t0) REVERT: E 2912 ASP cc_start: 0.8250 (m-30) cc_final: 0.7628 (p0) REVERT: E 3006 GLU cc_start: 0.8454 (tp30) cc_final: 0.8116 (tp30) REVERT: E 3010 ILE cc_start: 0.8557 (mt) cc_final: 0.8045 (tp) REVERT: E 3015 ASP cc_start: 0.9266 (m-30) cc_final: 0.8986 (m-30) REVERT: E 3097 LEU cc_start: 0.9425 (mt) cc_final: 0.9185 (mt) REVERT: E 3141 ASN cc_start: 0.7791 (t0) cc_final: 0.7274 (t0) REVERT: E 3151 GLU cc_start: 0.9609 (mp0) cc_final: 0.9377 (mp0) REVERT: E 3161 GLU cc_start: 0.9579 (tm-30) cc_final: 0.9289 (tm-30) REVERT: E 3165 VAL cc_start: 0.9411 (t) cc_final: 0.9053 (t) REVERT: E 3203 PHE cc_start: 0.8949 (m-10) cc_final: 0.8704 (m-80) REVERT: F 193 TYR cc_start: 0.9133 (m-80) cc_final: 0.8783 (m-80) REVERT: F 289 GLN cc_start: 0.9587 (tt0) cc_final: 0.9052 (tp40) REVERT: F 297 HIS cc_start: 0.5201 (p-80) cc_final: 0.4412 (p90) REVERT: F 298 LYS cc_start: 0.9413 (ptpp) cc_final: 0.8799 (mmtt) REVERT: F 301 LEU cc_start: 0.9445 (pt) cc_final: 0.8960 (pt) REVERT: F 341 PHE cc_start: 0.9464 (m-80) cc_final: 0.8705 (m-80) REVERT: F 441 LEU cc_start: 0.9579 (mt) cc_final: 0.8994 (mt) REVERT: F 442 TYR cc_start: 0.8968 (m-80) cc_final: 0.8250 (t80) REVERT: G 222 TYR cc_start: 0.8608 (t80) cc_final: 0.8129 (t80) REVERT: G 607 LEU cc_start: 0.9109 (mt) cc_final: 0.8735 (mt) REVERT: G 640 LEU cc_start: 0.9605 (mt) cc_final: 0.9312 (mt) REVERT: G 764 LEU cc_start: 0.8592 (pp) cc_final: 0.8308 (pp) REVERT: G 765 ILE cc_start: 0.9136 (mt) cc_final: 0.8847 (mm) REVERT: G 767 MET cc_start: 0.9290 (mmm) cc_final: 0.9055 (mmm) REVERT: G 807 LEU cc_start: 0.9651 (pp) cc_final: 0.9378 (tp) REVERT: G 834 MET cc_start: 0.9544 (mpp) cc_final: 0.9203 (mpp) REVERT: G 843 ASN cc_start: 0.8006 (m110) cc_final: 0.7600 (t0) REVERT: G 849 VAL cc_start: 0.7530 (t) cc_final: 0.7259 (t) REVERT: G 867 TRP cc_start: 0.8472 (m-10) cc_final: 0.8185 (m-10) REVERT: G 898 MET cc_start: 0.9692 (tmm) cc_final: 0.9371 (ppp) REVERT: G 1047 ASP cc_start: 0.8332 (t70) cc_final: 0.7496 (t0) REVERT: G 1116 GLN cc_start: 0.9280 (mt0) cc_final: 0.8950 (mm110) REVERT: H 2001 MET cc_start: 0.9234 (tmm) cc_final: 0.8445 (tmm) REVERT: H 2021 TYR cc_start: 0.8146 (t80) cc_final: 0.7762 (t80) REVERT: H 2024 GLN cc_start: 0.8225 (mm110) cc_final: 0.7893 (mm110) REVERT: H 2032 PHE cc_start: 0.8797 (m-80) cc_final: 0.8444 (m-80) REVERT: H 2039 ILE cc_start: 0.8839 (mm) cc_final: 0.8591 (mm) REVERT: H 2047 ASP cc_start: 0.9188 (t0) cc_final: 0.8886 (t70) REVERT: H 2060 ILE cc_start: 0.8669 (pt) cc_final: 0.8386 (mp) REVERT: H 2073 GLN cc_start: 0.9183 (tm-30) cc_final: 0.8655 (tm-30) REVERT: H 2095 ASP cc_start: 0.8811 (m-30) cc_final: 0.8506 (m-30) REVERT: H 2111 GLN cc_start: 0.8900 (OUTLIER) cc_final: 0.8674 (pp30) REVERT: H 2141 GLN cc_start: 0.8827 (mt0) cc_final: 0.8416 (mt0) REVERT: H 2150 GLN cc_start: 0.8875 (mp10) cc_final: 0.8550 (mp10) REVERT: H 2166 LEU cc_start: 0.9242 (mt) cc_final: 0.8775 (mt) REVERT: H 2195 ARG cc_start: 0.8677 (mpp80) cc_final: 0.8280 (mpp80) REVERT: H 2202 ASP cc_start: 0.9021 (t0) cc_final: 0.8644 (t0) REVERT: H 2205 GLN cc_start: 0.8724 (tt0) cc_final: 0.8255 (tt0) REVERT: H 2241 MET cc_start: 0.8789 (tmm) cc_final: 0.8357 (tmm) REVERT: H 2324 MET cc_start: 0.2940 (mmt) cc_final: 0.2152 (mmt) REVERT: H 2535 GLN cc_start: 0.8526 (pm20) cc_final: 0.8222 (pp30) REVERT: H 2607 PHE cc_start: 0.8989 (m-80) cc_final: 0.7683 (m-80) REVERT: H 2611 PHE cc_start: 0.8467 (m-10) cc_final: 0.8162 (m-10) REVERT: H 2701 ASN cc_start: 0.8859 (m110) cc_final: 0.8458 (m110) REVERT: H 2722 ARG cc_start: 0.8055 (tpt90) cc_final: 0.7763 (tpt90) REVERT: H 2849 ASN cc_start: 0.7847 (p0) cc_final: 0.7584 (p0) REVERT: H 2864 PRO cc_start: 0.8900 (Cg_exo) cc_final: 0.8454 (Cg_endo) REVERT: H 2891 ASP cc_start: 0.8415 (t0) cc_final: 0.8124 (t0) REVERT: H 2912 ASP cc_start: 0.8313 (m-30) cc_final: 0.8051 (p0) REVERT: H 2943 LYS cc_start: 0.9089 (mmtm) cc_final: 0.8878 (mmtm) REVERT: H 3010 ILE cc_start: 0.9153 (mt) cc_final: 0.8815 (tp) REVERT: H 3105 TYR cc_start: 0.8300 (t80) cc_final: 0.7936 (t80) REVERT: H 3141 ASN cc_start: 0.7889 (t0) cc_final: 0.7660 (t0) REVERT: H 3167 GLN cc_start: 0.9324 (mm110) cc_final: 0.8857 (mp10) REVERT: H 3305 PHE cc_start: 0.8962 (m-10) cc_final: 0.8753 (m-80) REVERT: I 193 TYR cc_start: 0.9032 (m-80) cc_final: 0.8706 (m-80) REVERT: I 289 GLN cc_start: 0.9617 (tt0) cc_final: 0.9175 (tp40) REVERT: I 297 HIS cc_start: 0.4833 (p-80) cc_final: 0.4376 (p90) REVERT: I 298 LYS cc_start: 0.9222 (ptpp) cc_final: 0.8727 (mmtt) REVERT: I 301 LEU cc_start: 0.9124 (pt) cc_final: 0.8635 (pt) REVERT: I 335 PHE cc_start: 0.8699 (m-80) cc_final: 0.8305 (m-80) REVERT: I 341 PHE cc_start: 0.8940 (m-80) cc_final: 0.8249 (m-80) REVERT: I 376 LEU cc_start: 0.9505 (tp) cc_final: 0.9230 (pp) REVERT: I 441 LEU cc_start: 0.9514 (mt) cc_final: 0.8950 (mp) REVERT: I 442 TYR cc_start: 0.8893 (m-80) cc_final: 0.8276 (t80) REVERT: I 516 ILE cc_start: 0.9393 (mm) cc_final: 0.9025 (pt) REVERT: I 612 MET cc_start: 0.9423 (mmm) cc_final: 0.9064 (ttt) REVERT: J 63 ASP cc_start: 0.7395 (m-30) cc_final: 0.6651 (t0) REVERT: J 72 PHE cc_start: 0.8959 (t80) cc_final: 0.8680 (t80) REVERT: J 202 TYR cc_start: 0.9171 (m-80) cc_final: 0.8852 (m-80) REVERT: J 640 LEU cc_start: 0.9556 (mt) cc_final: 0.9275 (mt) REVERT: J 938 GLU cc_start: 0.9126 (tm-30) cc_final: 0.8789 (tm-30) REVERT: J 986 LEU cc_start: 0.8959 (tp) cc_final: 0.8445 (tp) REVERT: J 1041 ASN cc_start: 0.8547 (t0) cc_final: 0.8299 (t0) REVERT: J 1052 TYR cc_start: 0.9050 (t80) cc_final: 0.8665 (t80) REVERT: J 1113 ARG cc_start: 0.8862 (mmm-85) cc_final: 0.7862 (mmm-85) REVERT: K 2001 MET cc_start: 0.9019 (tmm) cc_final: 0.7891 (tmm) REVERT: K 2021 TYR cc_start: 0.8505 (t80) cc_final: 0.8012 (t80) REVERT: K 2039 ILE cc_start: 0.8650 (mm) cc_final: 0.8398 (mm) REVERT: K 2044 ASP cc_start: 0.8789 (m-30) cc_final: 0.8465 (m-30) REVERT: K 2047 ASP cc_start: 0.9234 (t70) cc_final: 0.8937 (t70) REVERT: K 2060 ILE cc_start: 0.8848 (pt) cc_final: 0.8497 (mp) REVERT: K 2073 GLN cc_start: 0.9198 (tm-30) cc_final: 0.8799 (tm-30) REVERT: K 2095 ASP cc_start: 0.8503 (m-30) cc_final: 0.8241 (m-30) REVERT: K 2133 PHE cc_start: 0.8692 (m-10) cc_final: 0.8460 (m-10) REVERT: K 2150 GLN cc_start: 0.9174 (mp10) cc_final: 0.8580 (mp10) REVERT: K 2151 LYS cc_start: 0.8424 (mtmm) cc_final: 0.8081 (mtmm) REVERT: K 2162 GLU cc_start: 0.8653 (tt0) cc_final: 0.8317 (tt0) REVERT: K 2167 GLU cc_start: 0.8918 (pp20) cc_final: 0.8601 (pp20) REVERT: K 2195 ARG cc_start: 0.8857 (mpp80) cc_final: 0.8221 (mpp80) REVERT: K 2202 ASP cc_start: 0.8922 (t0) cc_final: 0.8569 (t0) REVERT: K 2205 GLN cc_start: 0.8592 (tt0) cc_final: 0.7751 (tt0) REVERT: K 2241 MET cc_start: 0.8073 (tpt) cc_final: 0.7686 (tmm) REVERT: K 2607 PHE cc_start: 0.9145 (m-80) cc_final: 0.8912 (m-80) REVERT: K 2636 LYS cc_start: 0.9456 (mtpp) cc_final: 0.9027 (tppt) REVERT: K 2701 ASN cc_start: 0.8815 (m110) cc_final: 0.8457 (m110) REVERT: K 2859 ASN cc_start: 0.8536 (t0) cc_final: 0.7703 (t0) REVERT: K 2864 PRO cc_start: 0.9178 (Cg_exo) cc_final: 0.8859 (Cg_endo) REVERT: K 2891 ASP cc_start: 0.8704 (t0) cc_final: 0.7981 (t0) REVERT: K 2912 ASP cc_start: 0.8127 (m-30) cc_final: 0.7618 (p0) REVERT: K 2943 LYS cc_start: 0.9242 (mptt) cc_final: 0.8950 (mmtt) REVERT: K 3007 ILE cc_start: 0.9448 (tt) cc_final: 0.9242 (tp) REVERT: K 3013 GLN cc_start: 0.9020 (pm20) cc_final: 0.8780 (pm20) REVERT: K 3018 LYS cc_start: 0.9306 (mmmm) cc_final: 0.8945 (mmtm) REVERT: K 3141 ASN cc_start: 0.7932 (t0) cc_final: 0.7210 (t0) REVERT: K 3161 GLU cc_start: 0.9547 (tm-30) cc_final: 0.9270 (tm-30) REVERT: K 3165 VAL cc_start: 0.9414 (t) cc_final: 0.9053 (t) REVERT: K 3201 ILE cc_start: 0.9329 (mp) cc_final: 0.8971 (mp) REVERT: K 3309 GLU cc_start: 0.8055 (tt0) cc_final: 0.7731 (tt0) REVERT: L 193 TYR cc_start: 0.9154 (m-80) cc_final: 0.8917 (m-80) REVERT: L 298 LYS cc_start: 0.9231 (ptpp) cc_final: 0.8861 (mmtt) REVERT: L 303 PHE cc_start: 0.9019 (p90) cc_final: 0.8788 (p90) REVERT: L 335 PHE cc_start: 0.8336 (m-80) cc_final: 0.7822 (m-80) REVERT: L 441 LEU cc_start: 0.9510 (mt) cc_final: 0.8944 (mp) REVERT: L 442 TYR cc_start: 0.8860 (m-80) cc_final: 0.8194 (t80) REVERT: L 516 ILE cc_start: 0.9367 (mm) cc_final: 0.9059 (mm) REVERT: M 63 ASP cc_start: 0.7245 (m-30) cc_final: 0.6243 (t0) REVERT: M 71 ARG cc_start: 0.8325 (mtt-85) cc_final: 0.7827 (mmm-85) REVERT: M 168 LYS cc_start: 0.9215 (mttm) cc_final: 0.8955 (mmtt) REVERT: M 188 ARG cc_start: 0.7602 (tpm170) cc_final: 0.7286 (mmm160) REVERT: M 640 LEU cc_start: 0.9567 (mt) cc_final: 0.9225 (mt) REVERT: M 766 LEU cc_start: 0.9482 (tt) cc_final: 0.9195 (tt) REVERT: M 843 ASN cc_start: 0.7358 (t0) cc_final: 0.6693 (t0) REVERT: M 849 VAL cc_start: 0.7374 (t) cc_final: 0.7128 (t) REVERT: M 994 ASN cc_start: 0.8661 (m-40) cc_final: 0.8319 (m110) REVERT: M 1113 ARG cc_start: 0.8827 (mmm-85) cc_final: 0.8434 (mmm-85) REVERT: M 1145 GLU cc_start: 0.9078 (mt-10) cc_final: 0.8788 (mt-10) REVERT: N 2011 GLU cc_start: 0.9204 (tm-30) cc_final: 0.8925 (tm-30) REVERT: N 2021 TYR cc_start: 0.8086 (t80) cc_final: 0.7763 (t80) REVERT: N 2032 PHE cc_start: 0.8851 (m-80) cc_final: 0.8569 (m-80) REVERT: N 2044 ASP cc_start: 0.8513 (m-30) cc_final: 0.8195 (m-30) REVERT: N 2047 ASP cc_start: 0.9107 (t70) cc_final: 0.8860 (t70) REVERT: N 2060 ILE cc_start: 0.9017 (pt) cc_final: 0.8500 (mp) REVERT: N 2139 LEU cc_start: 0.8249 (mt) cc_final: 0.7832 (mt) REVERT: N 2141 GLN cc_start: 0.8669 (mt0) cc_final: 0.8034 (mp-120) REVERT: N 2147 ASP cc_start: 0.8582 (t70) cc_final: 0.8363 (t70) REVERT: N 2151 LYS cc_start: 0.8604 (mtmm) cc_final: 0.8199 (mtmm) REVERT: N 2157 LEU cc_start: 0.9332 (tp) cc_final: 0.9087 (tp) REVERT: N 2162 GLU cc_start: 0.8629 (tt0) cc_final: 0.8401 (tt0) REVERT: N 2195 ARG cc_start: 0.8777 (mpp80) cc_final: 0.8430 (mpp80) REVERT: N 2202 ASP cc_start: 0.8985 (t0) cc_final: 0.8470 (t0) REVERT: N 2205 GLN cc_start: 0.8493 (tt0) cc_final: 0.7746 (tt0) REVERT: N 2241 MET cc_start: 0.8102 (tpt) cc_final: 0.7612 (tmm) REVERT: N 2537 LEU cc_start: 0.6531 (mt) cc_final: 0.6198 (tt) REVERT: N 2607 PHE cc_start: 0.8975 (m-80) cc_final: 0.8290 (m-80) REVERT: N 2610 LEU cc_start: 0.9728 (tt) cc_final: 0.9355 (tt) REVERT: N 2636 LYS cc_start: 0.9493 (mtpp) cc_final: 0.9092 (tppt) REVERT: N 2686 ASP cc_start: 0.9333 (t0) cc_final: 0.8942 (p0) REVERT: N 2864 PRO cc_start: 0.9087 (Cg_exo) cc_final: 0.8766 (Cg_endo) REVERT: N 2879 PHE cc_start: 0.8993 (m-10) cc_final: 0.8715 (m-10) REVERT: N 2883 LEU cc_start: 0.9415 (mt) cc_final: 0.9185 (mt) REVERT: N 2912 ASP cc_start: 0.8284 (m-30) cc_final: 0.7892 (p0) REVERT: N 2970 MET cc_start: 0.6293 (mtp) cc_final: 0.5940 (mpp) REVERT: N 3082 ASP cc_start: 0.8979 (t70) cc_final: 0.8628 (t0) REVERT: N 3097 LEU cc_start: 0.9411 (mt) cc_final: 0.9150 (mt) REVERT: N 3129 LEU cc_start: 0.9193 (mt) cc_final: 0.8935 (mt) REVERT: N 3151 GLU cc_start: 0.9572 (mp0) cc_final: 0.9317 (mp0) REVERT: N 3154 LYS cc_start: 0.9369 (mmtt) cc_final: 0.9072 (mmmt) REVERT: N 3161 GLU cc_start: 0.9500 (tm-30) cc_final: 0.9292 (tm-30) REVERT: N 3164 TYR cc_start: 0.9469 (t80) cc_final: 0.9201 (t80) REVERT: N 3165 VAL cc_start: 0.9131 (t) cc_final: 0.8794 (t) REVERT: N 3168 ASN cc_start: 0.8465 (t0) cc_final: 0.8199 (t0) REVERT: N 3309 GLU cc_start: 0.8437 (tt0) cc_final: 0.7961 (tt0) REVERT: O 193 TYR cc_start: 0.9157 (m-80) cc_final: 0.8914 (m-80) REVERT: O 197 ILE cc_start: 0.8636 (mp) cc_final: 0.8359 (mp) REVERT: O 297 HIS cc_start: 0.4699 (p-80) cc_final: 0.4490 (p90) REVERT: O 298 LYS cc_start: 0.9272 (ptpp) cc_final: 0.8902 (mmtt) REVERT: O 441 LEU cc_start: 0.9565 (mt) cc_final: 0.9053 (mp) REVERT: O 442 TYR cc_start: 0.8869 (m-80) cc_final: 0.8203 (t80) REVERT: O 516 ILE cc_start: 0.9444 (mm) cc_final: 0.9049 (pt) outliers start: 4 outliers final: 1 residues processed: 2564 average time/residue: 0.8893 time to fit residues: 3956.5065 Evaluate side-chains 2178 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2176 time to evaluate : 7.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 1091 optimal weight: 0.9990 chunk 127 optimal weight: 0.6980 chunk 644 optimal weight: 20.0000 chunk 826 optimal weight: 0.8980 chunk 640 optimal weight: 0.9990 chunk 952 optimal weight: 5.9990 chunk 632 optimal weight: 3.9990 chunk 1127 optimal weight: 6.9990 chunk 705 optimal weight: 4.9990 chunk 687 optimal weight: 8.9990 chunk 520 optimal weight: 0.4980 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 179 ASN ** A 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2010 GLN ** B2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2689 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2839 GLN ** B3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 591 ASN D 848 ASN ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN E2073 GLN ** E2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2581 GLN E2689 HIS ** E3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3281 ASN ** F 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 873 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1045 ASN ** G1057 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1158 GLN ** H2109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2963 GLN H3215 GLN ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 179 ASN ** J 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 843 ASN J1041 ASN ** K2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 ASN M1116 GLN N2689 HIS N2839 GLN ** N3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7180 moved from start: 0.6443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 95965 Z= 0.167 Angle : 0.679 16.344 130000 Z= 0.347 Chirality : 0.043 0.451 14420 Planarity : 0.005 0.056 16865 Dihedral : 5.591 29.990 12800 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 11.61 Ramachandran Plot: Outliers : 0.35 % Allowed : 8.17 % Favored : 91.48 % Rotamer: Outliers : 0.01 % Allowed : 1.38 % Favored : 98.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.08), residues: 11720 helix: 0.14 (0.07), residues: 5205 sheet: -0.89 (0.18), residues: 800 loop : -1.98 (0.08), residues: 5715 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.002 TRP G 654 HIS 0.010 0.001 HIS N2689 PHE 0.036 0.001 PHE H2879 TYR 0.040 0.001 TYR N2690 ARG 0.014 0.001 ARG G 187 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2571 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2570 time to evaluate : 8.221 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 63 ASP cc_start: 0.7561 (m-30) cc_final: 0.6404 (t0) REVERT: A 279 TRP cc_start: 0.7404 (p90) cc_final: 0.7014 (p90) REVERT: A 640 LEU cc_start: 0.9558 (mt) cc_final: 0.9325 (mt) REVERT: A 651 PHE cc_start: 0.9680 (t80) cc_final: 0.9378 (t80) REVERT: A 654 TRP cc_start: 0.7518 (p90) cc_final: 0.7175 (p90) REVERT: A 820 LEU cc_start: 0.8536 (mm) cc_final: 0.8081 (mm) REVERT: A 849 VAL cc_start: 0.7332 (t) cc_final: 0.7026 (t) REVERT: A 1041 ASN cc_start: 0.8542 (t0) cc_final: 0.7965 (t0) REVERT: A 1047 ASP cc_start: 0.8611 (t0) cc_final: 0.8018 (t0) REVERT: A 1051 GLU cc_start: 0.9134 (mm-30) cc_final: 0.8931 (mm-30) REVERT: A 1085 ASP cc_start: 0.8295 (t0) cc_final: 0.8057 (t70) REVERT: A 1113 ARG cc_start: 0.8859 (mmm-85) cc_final: 0.8481 (mmm-85) REVERT: A 1116 GLN cc_start: 0.9366 (mt0) cc_final: 0.9083 (mm110) REVERT: B 2001 MET cc_start: 0.9099 (tmm) cc_final: 0.8870 (tmm) REVERT: B 2011 GLU cc_start: 0.9378 (tm-30) cc_final: 0.9131 (tm-30) REVERT: B 2021 TYR cc_start: 0.8785 (t80) cc_final: 0.8406 (t80) REVERT: B 2024 GLN cc_start: 0.8797 (mp-120) cc_final: 0.8444 (mp10) REVERT: B 2032 PHE cc_start: 0.8846 (m-80) cc_final: 0.8090 (m-80) REVERT: B 2044 ASP cc_start: 0.9051 (m-30) cc_final: 0.8786 (m-30) REVERT: B 2047 ASP cc_start: 0.9303 (t70) cc_final: 0.9094 (t70) REVERT: B 2060 ILE cc_start: 0.9136 (pt) cc_final: 0.8655 (mp) REVERT: B 2073 GLN cc_start: 0.9323 (tm-30) cc_final: 0.8952 (tm-30) REVERT: B 2095 ASP cc_start: 0.8269 (m-30) cc_final: 0.7902 (m-30) REVERT: B 2111 GLN cc_start: 0.9113 (pp30) cc_final: 0.8858 (pp30) REVERT: B 2139 LEU cc_start: 0.8510 (mt) cc_final: 0.8252 (mt) REVERT: B 2141 GLN cc_start: 0.8652 (mt0) cc_final: 0.8342 (mp-120) REVERT: B 2150 GLN cc_start: 0.8997 (mp10) cc_final: 0.8283 (mp10) REVERT: B 2151 LYS cc_start: 0.8430 (mtmm) cc_final: 0.8181 (mtmm) REVERT: B 2165 ASN cc_start: 0.9036 (t0) cc_final: 0.8708 (t0) REVERT: B 2195 ARG cc_start: 0.9082 (mpp80) cc_final: 0.7952 (mpp80) REVERT: B 2202 ASP cc_start: 0.9053 (t0) cc_final: 0.8543 (t0) REVERT: B 2205 GLN cc_start: 0.8574 (tt0) cc_final: 0.7586 (tt0) REVERT: B 2210 SER cc_start: 0.9215 (m) cc_final: 0.8951 (p) REVERT: B 2537 LEU cc_start: 0.7178 (mt) cc_final: 0.6753 (tt) REVERT: B 2607 PHE cc_start: 0.9201 (m-80) cc_final: 0.8532 (m-80) REVERT: B 2636 LYS cc_start: 0.9338 (mtpp) cc_final: 0.9112 (tppp) REVERT: B 2701 ASN cc_start: 0.8698 (m110) cc_final: 0.8475 (m110) REVERT: B 2864 PRO cc_start: 0.9025 (Cg_exo) cc_final: 0.8666 (Cg_endo) REVERT: B 2874 GLU cc_start: 0.9175 (pp20) cc_final: 0.8880 (pp20) REVERT: B 2912 ASP cc_start: 0.8499 (m-30) cc_final: 0.7954 (p0) REVERT: B 3006 GLU cc_start: 0.8051 (tp30) cc_final: 0.7843 (tp30) REVERT: B 3009 MET cc_start: 0.9226 (tmm) cc_final: 0.8908 (tmm) REVERT: B 3012 TYR cc_start: 0.7805 (t80) cc_final: 0.7354 (t80) REVERT: B 3013 GLN cc_start: 0.9037 (pm20) cc_final: 0.8690 (pm20) REVERT: B 3015 ASP cc_start: 0.9164 (m-30) cc_final: 0.8824 (m-30) REVERT: B 3018 LYS cc_start: 0.9285 (mmmm) cc_final: 0.8973 (tppt) REVERT: B 3101 LEU cc_start: 0.9739 (mm) cc_final: 0.9477 (mm) REVERT: B 3151 GLU cc_start: 0.9522 (mp0) cc_final: 0.9275 (mp0) REVERT: B 3161 GLU cc_start: 0.9577 (tm-30) cc_final: 0.9251 (tm-30) REVERT: B 3165 VAL cc_start: 0.9386 (t) cc_final: 0.8997 (t) REVERT: B 3167 GLN cc_start: 0.9539 (mm110) cc_final: 0.9321 (mm110) REVERT: B 3203 PHE cc_start: 0.8309 (t80) cc_final: 0.7986 (t80) REVERT: B 3205 LEU cc_start: 0.8918 (mt) cc_final: 0.8624 (mt) REVERT: B 3309 GLU cc_start: 0.8473 (tt0) cc_final: 0.7978 (tt0) REVERT: B 3337 HIS cc_start: 0.8645 (m-70) cc_final: 0.8265 (m-70) REVERT: B 3339 LYS cc_start: 0.9520 (mptt) cc_final: 0.9212 (mmtm) REVERT: C 153 LEU cc_start: 0.9494 (mt) cc_final: 0.8922 (mp) REVERT: C 156 TYR cc_start: 0.9260 (m-80) cc_final: 0.8984 (m-80) REVERT: C 193 TYR cc_start: 0.9198 (m-80) cc_final: 0.8888 (m-80) REVERT: C 297 HIS cc_start: 0.5603 (p-80) cc_final: 0.5346 (p90) REVERT: C 298 LYS cc_start: 0.9331 (ptpp) cc_final: 0.8997 (mmtt) REVERT: C 340 MET cc_start: 0.9163 (tpt) cc_final: 0.8959 (tpp) REVERT: C 341 PHE cc_start: 0.9428 (m-80) cc_final: 0.9054 (m-80) REVERT: C 441 LEU cc_start: 0.9624 (mt) cc_final: 0.8975 (mt) REVERT: C 442 TYR cc_start: 0.8850 (m-80) cc_final: 0.8241 (t80) REVERT: C 601 TYR cc_start: 0.8039 (m-80) cc_final: 0.7499 (m-80) REVERT: D 168 LYS cc_start: 0.9277 (mttm) cc_final: 0.9025 (mptt) REVERT: D 202 TYR cc_start: 0.9274 (m-80) cc_final: 0.8829 (m-80) REVERT: D 640 LEU cc_start: 0.9532 (mt) cc_final: 0.9158 (mt) REVERT: D 654 TRP cc_start: 0.7823 (p90) cc_final: 0.7169 (p90) REVERT: D 767 MET cc_start: 0.9159 (mmm) cc_final: 0.8800 (mmm) REVERT: D 783 PHE cc_start: 0.8162 (t80) cc_final: 0.7490 (t80) REVERT: D 849 VAL cc_start: 0.7172 (t) cc_final: 0.6897 (t) REVERT: D 1052 TYR cc_start: 0.9060 (t80) cc_final: 0.8680 (t80) REVERT: D 1085 ASP cc_start: 0.8208 (t0) cc_final: 0.7917 (t0) REVERT: D 1149 GLU cc_start: 0.7900 (tt0) cc_final: 0.7358 (tp30) REVERT: E 2001 MET cc_start: 0.9099 (tmm) cc_final: 0.8697 (tmm) REVERT: E 2021 TYR cc_start: 0.8153 (t80) cc_final: 0.7798 (t80) REVERT: E 2044 ASP cc_start: 0.8641 (m-30) cc_final: 0.8285 (m-30) REVERT: E 2060 ILE cc_start: 0.8516 (pt) cc_final: 0.8192 (mp) REVERT: E 2095 ASP cc_start: 0.8296 (m-30) cc_final: 0.7759 (p0) REVERT: E 2111 GLN cc_start: 0.9142 (pp30) cc_final: 0.8890 (pp30) REVERT: E 2141 GLN cc_start: 0.8603 (mt0) cc_final: 0.8093 (mt0) REVERT: E 2150 GLN cc_start: 0.9145 (mp10) cc_final: 0.8483 (mp10) REVERT: E 2202 ASP cc_start: 0.9209 (t0) cc_final: 0.8676 (t0) REVERT: E 2205 GLN cc_start: 0.8682 (tt0) cc_final: 0.8186 (tt0) REVERT: E 2237 ARG cc_start: 0.8880 (mmm-85) cc_final: 0.8466 (mmm-85) REVERT: E 2241 MET cc_start: 0.8795 (tmm) cc_final: 0.8350 (tmm) REVERT: E 2535 GLN cc_start: 0.8556 (pm20) cc_final: 0.7528 (pp30) REVERT: E 2802 ASP cc_start: 0.9023 (m-30) cc_final: 0.8418 (m-30) REVERT: E 2868 ARG cc_start: 0.9534 (mmm160) cc_final: 0.9183 (mmp80) REVERT: E 2891 ASP cc_start: 0.7880 (t0) cc_final: 0.7596 (t0) REVERT: E 2912 ASP cc_start: 0.8322 (m-30) cc_final: 0.7748 (p0) REVERT: E 3015 ASP cc_start: 0.9284 (m-30) cc_final: 0.8980 (m-30) REVERT: E 3091 GLU cc_start: 0.8427 (pm20) cc_final: 0.7824 (mp0) REVERT: E 3097 LEU cc_start: 0.9400 (mt) cc_final: 0.9188 (mt) REVERT: E 3141 ASN cc_start: 0.7931 (t0) cc_final: 0.7438 (t0) REVERT: E 3151 GLU cc_start: 0.9564 (mp0) cc_final: 0.9299 (mp0) REVERT: E 3161 GLU cc_start: 0.9568 (tm-30) cc_final: 0.9301 (tm-30) REVERT: E 3165 VAL cc_start: 0.9405 (t) cc_final: 0.8968 (t) REVERT: F 193 TYR cc_start: 0.9204 (m-80) cc_final: 0.8675 (m-80) REVERT: F 289 GLN cc_start: 0.9562 (tt0) cc_final: 0.8982 (tp-100) REVERT: F 297 HIS cc_start: 0.5252 (p-80) cc_final: 0.4467 (p90) REVERT: F 298 LYS cc_start: 0.9422 (ptpp) cc_final: 0.8814 (mmtt) REVERT: F 301 LEU cc_start: 0.9429 (pt) cc_final: 0.8945 (pt) REVERT: F 341 PHE cc_start: 0.9470 (m-80) cc_final: 0.8715 (m-80) REVERT: F 441 LEU cc_start: 0.9568 (mt) cc_final: 0.8977 (mt) REVERT: F 442 TYR cc_start: 0.8904 (m-80) cc_final: 0.8172 (t80) REVERT: G 63 ASP cc_start: 0.7826 (m-30) cc_final: 0.6641 (t0) REVERT: G 71 ARG cc_start: 0.8465 (mtt180) cc_final: 0.7757 (tpt170) REVERT: G 212 ASN cc_start: 0.8343 (m110) cc_final: 0.7963 (m-40) REVERT: G 222 TYR cc_start: 0.8589 (t80) cc_final: 0.8166 (t80) REVERT: G 272 ARG cc_start: 0.8837 (tpm170) cc_final: 0.8176 (tpt90) REVERT: G 607 LEU cc_start: 0.9075 (mt) cc_final: 0.8710 (mt) REVERT: G 640 LEU cc_start: 0.9602 (mt) cc_final: 0.9309 (mt) REVERT: G 764 LEU cc_start: 0.8621 (pp) cc_final: 0.8298 (pp) REVERT: G 765 ILE cc_start: 0.9135 (mt) cc_final: 0.8788 (mm) REVERT: G 767 MET cc_start: 0.9310 (mmm) cc_final: 0.8973 (mmm) REVERT: G 807 LEU cc_start: 0.9625 (pp) cc_final: 0.9397 (tp) REVERT: G 834 MET cc_start: 0.9516 (mpp) cc_final: 0.9233 (mpp) REVERT: G 843 ASN cc_start: 0.7971 (m110) cc_final: 0.7546 (t0) REVERT: G 867 TRP cc_start: 0.8486 (m-10) cc_final: 0.8164 (m-10) REVERT: G 898 MET cc_start: 0.9680 (tmm) cc_final: 0.9428 (ppp) REVERT: G 1010 PRO cc_start: 0.9190 (Cg_endo) cc_final: 0.8952 (Cg_exo) REVERT: G 1047 ASP cc_start: 0.8148 (t70) cc_final: 0.7213 (t0) REVERT: G 1085 ASP cc_start: 0.8132 (t0) cc_final: 0.7851 (t70) REVERT: G 1116 GLN cc_start: 0.9301 (mt0) cc_final: 0.8953 (mm110) REVERT: G 1145 GLU cc_start: 0.9016 (mt-10) cc_final: 0.8792 (mt-10) REVERT: G 1149 GLU cc_start: 0.7983 (tt0) cc_final: 0.7495 (mm-30) REVERT: H 2001 MET cc_start: 0.9207 (tmm) cc_final: 0.8451 (tmm) REVERT: H 2021 TYR cc_start: 0.8187 (t80) cc_final: 0.7770 (t80) REVERT: H 2024 GLN cc_start: 0.8387 (mm110) cc_final: 0.7830 (mm110) REVERT: H 2032 PHE cc_start: 0.8802 (m-80) cc_final: 0.8512 (m-80) REVERT: H 2039 ILE cc_start: 0.8805 (mm) cc_final: 0.8542 (mm) REVERT: H 2047 ASP cc_start: 0.9189 (t0) cc_final: 0.8883 (t70) REVERT: H 2060 ILE cc_start: 0.8717 (pt) cc_final: 0.8420 (mp) REVERT: H 2073 GLN cc_start: 0.9188 (tm-30) cc_final: 0.8678 (tm-30) REVERT: H 2095 ASP cc_start: 0.8772 (m-30) cc_final: 0.8429 (m-30) REVERT: H 2105 TYR cc_start: 0.7714 (t80) cc_final: 0.7472 (t80) REVERT: H 2141 GLN cc_start: 0.8786 (mt0) cc_final: 0.8397 (mm-40) REVERT: H 2150 GLN cc_start: 0.8902 (mp10) cc_final: 0.8366 (mp10) REVERT: H 2166 LEU cc_start: 0.9191 (mt) cc_final: 0.8746 (mt) REVERT: H 2202 ASP cc_start: 0.9033 (t0) cc_final: 0.8643 (t0) REVERT: H 2205 GLN cc_start: 0.8679 (tt0) cc_final: 0.8241 (tt0) REVERT: H 2241 MET cc_start: 0.8878 (tmm) cc_final: 0.8500 (tmm) REVERT: H 2324 MET cc_start: 0.3187 (mmt) cc_final: 0.2553 (mmt) REVERT: H 2535 GLN cc_start: 0.8478 (pm20) cc_final: 0.8079 (pp30) REVERT: H 2625 GLU cc_start: 0.9299 (mp0) cc_final: 0.9079 (mp0) REVERT: H 2701 ASN cc_start: 0.8907 (m110) cc_final: 0.8520 (m110) REVERT: H 2849 ASN cc_start: 0.7824 (p0) cc_final: 0.7532 (p0) REVERT: H 2864 PRO cc_start: 0.8846 (Cg_exo) cc_final: 0.8581 (Cg_endo) REVERT: H 2879 PHE cc_start: 0.8926 (m-80) cc_final: 0.8374 (m-80) REVERT: H 2891 ASP cc_start: 0.8153 (t0) cc_final: 0.7884 (t0) REVERT: H 2912 ASP cc_start: 0.8314 (m-30) cc_final: 0.8020 (p0) REVERT: H 2961 GLN cc_start: 0.8484 (tt0) cc_final: 0.8238 (tt0) REVERT: H 3010 ILE cc_start: 0.9097 (mt) cc_final: 0.8841 (tp) REVERT: H 3097 LEU cc_start: 0.9329 (mt) cc_final: 0.9076 (mt) REVERT: H 3105 TYR cc_start: 0.8321 (t80) cc_final: 0.7958 (t80) REVERT: H 3141 ASN cc_start: 0.7833 (t0) cc_final: 0.7627 (t0) REVERT: H 3166 GLU cc_start: 0.9066 (mt-10) cc_final: 0.8855 (mt-10) REVERT: H 3167 GLN cc_start: 0.9397 (mm110) cc_final: 0.9104 (mp10) REVERT: H 3201 ILE cc_start: 0.9304 (mp) cc_final: 0.8855 (mp) REVERT: I 193 TYR cc_start: 0.9060 (m-80) cc_final: 0.8800 (m-80) REVERT: I 289 GLN cc_start: 0.9602 (tt0) cc_final: 0.9164 (tp40) REVERT: I 297 HIS cc_start: 0.4860 (p-80) cc_final: 0.4419 (p90) REVERT: I 298 LYS cc_start: 0.9264 (ptpp) cc_final: 0.8763 (mmtt) REVERT: I 301 LEU cc_start: 0.9122 (pt) cc_final: 0.8578 (pt) REVERT: I 341 PHE cc_start: 0.9004 (m-80) cc_final: 0.8287 (m-80) REVERT: I 376 LEU cc_start: 0.9487 (tp) cc_final: 0.9218 (pp) REVERT: I 441 LEU cc_start: 0.9516 (mt) cc_final: 0.8938 (mp) REVERT: I 442 TYR cc_start: 0.8873 (m-80) cc_final: 0.8216 (t80) REVERT: I 516 ILE cc_start: 0.9387 (mm) cc_final: 0.9027 (pt) REVERT: I 612 MET cc_start: 0.9419 (mmm) cc_final: 0.9073 (ttt) REVERT: J 63 ASP cc_start: 0.7614 (m-30) cc_final: 0.6672 (t0) REVERT: J 202 TYR cc_start: 0.9146 (m-80) cc_final: 0.8831 (m-80) REVERT: J 222 TYR cc_start: 0.8855 (t80) cc_final: 0.8424 (t80) REVERT: J 640 LEU cc_start: 0.9556 (mt) cc_final: 0.9266 (mt) REVERT: J 783 PHE cc_start: 0.7772 (t80) cc_final: 0.7045 (t80) REVERT: J 820 LEU cc_start: 0.8457 (mm) cc_final: 0.8129 (mm) REVERT: J 938 GLU cc_start: 0.9055 (tm-30) cc_final: 0.8819 (tm-30) REVERT: J 986 LEU cc_start: 0.8986 (tp) cc_final: 0.8495 (tp) REVERT: J 1041 ASN cc_start: 0.8532 (t0) cc_final: 0.8332 (t0) REVERT: J 1052 TYR cc_start: 0.9085 (t80) cc_final: 0.8703 (t80) REVERT: J 1085 ASP cc_start: 0.8382 (t0) cc_final: 0.8091 (t70) REVERT: J 1113 ARG cc_start: 0.8849 (mmm-85) cc_final: 0.7815 (mmm-85) REVERT: K 2001 MET cc_start: 0.9018 (tmm) cc_final: 0.7892 (tmm) REVERT: K 2021 TYR cc_start: 0.8499 (t80) cc_final: 0.8078 (t80) REVERT: K 2044 ASP cc_start: 0.8779 (m-30) cc_final: 0.8457 (m-30) REVERT: K 2047 ASP cc_start: 0.9214 (t70) cc_final: 0.8975 (t70) REVERT: K 2060 ILE cc_start: 0.8769 (pt) cc_final: 0.8405 (mp) REVERT: K 2073 GLN cc_start: 0.9239 (tm-30) cc_final: 0.8805 (tm-30) REVERT: K 2091 GLN cc_start: 0.9626 (mm-40) cc_final: 0.9122 (mt0) REVERT: K 2095 ASP cc_start: 0.8537 (m-30) cc_final: 0.8318 (m-30) REVERT: K 2111 GLN cc_start: 0.9090 (pp30) cc_final: 0.8853 (pp30) REVERT: K 2133 PHE cc_start: 0.8765 (m-10) cc_final: 0.8527 (m-10) REVERT: K 2150 GLN cc_start: 0.9203 (mp10) cc_final: 0.8573 (mp10) REVERT: K 2151 LYS cc_start: 0.8400 (mtmm) cc_final: 0.7981 (mtmm) REVERT: K 2162 GLU cc_start: 0.8675 (tt0) cc_final: 0.8343 (tt0) REVERT: K 2167 GLU cc_start: 0.8929 (pp20) cc_final: 0.8501 (pp20) REVERT: K 2195 ARG cc_start: 0.8938 (mpp80) cc_final: 0.8415 (mpp80) REVERT: K 2202 ASP cc_start: 0.9185 (t0) cc_final: 0.8668 (t0) REVERT: K 2205 GLN cc_start: 0.8512 (tt0) cc_final: 0.7699 (tt0) REVERT: K 2241 MET cc_start: 0.8167 (tpt) cc_final: 0.7937 (tmm) REVERT: K 2535 GLN cc_start: 0.8772 (pm20) cc_final: 0.8045 (pp30) REVERT: K 2607 PHE cc_start: 0.9161 (m-80) cc_final: 0.8944 (m-80) REVERT: K 2610 LEU cc_start: 0.9710 (tt) cc_final: 0.9505 (tt) REVERT: K 2701 ASN cc_start: 0.8795 (m110) cc_final: 0.8439 (m110) REVERT: K 2796 GLU cc_start: 0.8207 (mp0) cc_final: 0.7860 (mp0) REVERT: K 2859 ASN cc_start: 0.8468 (t0) cc_final: 0.7398 (t0) REVERT: K 2864 PRO cc_start: 0.9202 (Cg_exo) cc_final: 0.8922 (Cg_endo) REVERT: K 2891 ASP cc_start: 0.8257 (t0) cc_final: 0.7744 (t0) REVERT: K 2912 ASP cc_start: 0.8142 (m-30) cc_final: 0.7587 (p0) REVERT: K 3013 GLN cc_start: 0.9022 (pm20) cc_final: 0.8806 (pm20) REVERT: K 3018 LYS cc_start: 0.9180 (mmmm) cc_final: 0.8682 (tppt) REVERT: K 3141 ASN cc_start: 0.7915 (t0) cc_final: 0.7191 (t0) REVERT: K 3154 LYS cc_start: 0.9399 (mmtt) cc_final: 0.9176 (mmtt) REVERT: K 3161 GLU cc_start: 0.9552 (tm-30) cc_final: 0.9281 (tm-30) REVERT: K 3165 VAL cc_start: 0.9456 (t) cc_final: 0.9145 (t) REVERT: K 3309 GLU cc_start: 0.8088 (tt0) cc_final: 0.7741 (tt0) REVERT: K 3337 HIS cc_start: 0.8868 (m-70) cc_final: 0.8371 (m90) REVERT: L 193 TYR cc_start: 0.9132 (m-80) cc_final: 0.8897 (m-80) REVERT: L 298 LYS cc_start: 0.9208 (ptpp) cc_final: 0.8845 (mmtt) REVERT: L 303 PHE cc_start: 0.9075 (p90) cc_final: 0.8839 (p90) REVERT: L 335 PHE cc_start: 0.8560 (m-80) cc_final: 0.8152 (m-80) REVERT: L 441 LEU cc_start: 0.9511 (mt) cc_final: 0.8923 (mp) REVERT: L 442 TYR cc_start: 0.8870 (m-80) cc_final: 0.8182 (t80) REVERT: L 516 ILE cc_start: 0.9364 (mm) cc_final: 0.9058 (mm) REVERT: L 612 MET cc_start: 0.8950 (tpt) cc_final: 0.8608 (tpt) REVERT: M 62 PHE cc_start: 0.8257 (t80) cc_final: 0.7956 (t80) REVERT: M 63 ASP cc_start: 0.7488 (m-30) cc_final: 0.6254 (t0) REVERT: M 71 ARG cc_start: 0.8348 (mtt-85) cc_final: 0.7918 (mmm-85) REVERT: M 168 LYS cc_start: 0.9218 (mttm) cc_final: 0.8951 (tptt) REVERT: M 188 ARG cc_start: 0.7593 (tpm170) cc_final: 0.7294 (mmm160) REVERT: M 244 PHE cc_start: 0.7638 (t80) cc_final: 0.7415 (t80) REVERT: M 640 LEU cc_start: 0.9579 (mt) cc_final: 0.9204 (mt) REVERT: M 766 LEU cc_start: 0.9495 (tt) cc_final: 0.9282 (tt) REVERT: M 767 MET cc_start: 0.9155 (mmm) cc_final: 0.8505 (mmm) REVERT: M 843 ASN cc_start: 0.7382 (t0) cc_final: 0.6716 (t0) REVERT: M 849 VAL cc_start: 0.7429 (t) cc_final: 0.7165 (t) REVERT: M 873 ASN cc_start: 0.7939 (m-40) cc_final: 0.6747 (m-40) REVERT: M 1113 ARG cc_start: 0.8822 (mmm-85) cc_final: 0.8457 (mmm-85) REVERT: M 1116 GLN cc_start: 0.9327 (mt0) cc_final: 0.8916 (mm-40) REVERT: M 1145 GLU cc_start: 0.9096 (mt-10) cc_final: 0.8847 (mt-10) REVERT: N 2001 MET cc_start: 0.9092 (tmm) cc_final: 0.8103 (tmm) REVERT: N 2011 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8897 (tm-30) REVERT: N 2021 TYR cc_start: 0.8119 (t80) cc_final: 0.7815 (t80) REVERT: N 2032 PHE cc_start: 0.8853 (m-80) cc_final: 0.8549 (m-80) REVERT: N 2044 ASP cc_start: 0.8565 (m-30) cc_final: 0.8222 (m-30) REVERT: N 2047 ASP cc_start: 0.9112 (t70) cc_final: 0.8877 (t70) REVERT: N 2060 ILE cc_start: 0.8864 (pt) cc_final: 0.8624 (mp) REVERT: N 2095 ASP cc_start: 0.8582 (m-30) cc_final: 0.8361 (m-30) REVERT: N 2111 GLN cc_start: 0.8973 (pp30) cc_final: 0.8704 (pp30) REVERT: N 2141 GLN cc_start: 0.8737 (mt0) cc_final: 0.8018 (mt0) REVERT: N 2147 ASP cc_start: 0.8523 (t70) cc_final: 0.8311 (t70) REVERT: N 2151 LYS cc_start: 0.8742 (mtmm) cc_final: 0.8390 (mtmm) REVERT: N 2157 LEU cc_start: 0.9326 (tp) cc_final: 0.9064 (tp) REVERT: N 2202 ASP cc_start: 0.8981 (t0) cc_final: 0.8489 (t0) REVERT: N 2205 GLN cc_start: 0.8494 (tt0) cc_final: 0.7764 (tt0) REVERT: N 2241 MET cc_start: 0.8080 (tpt) cc_final: 0.7634 (tmm) REVERT: N 2537 LEU cc_start: 0.6460 (mt) cc_final: 0.6160 (tt) REVERT: N 2607 PHE cc_start: 0.8972 (m-80) cc_final: 0.8274 (m-80) REVERT: N 2610 LEU cc_start: 0.9725 (tt) cc_final: 0.9363 (tt) REVERT: N 2636 LYS cc_start: 0.9499 (mtpp) cc_final: 0.9140 (tppt) REVERT: N 2864 PRO cc_start: 0.9072 (Cg_exo) cc_final: 0.8701 (Cg_endo) REVERT: N 2879 PHE cc_start: 0.8973 (m-10) cc_final: 0.8673 (m-10) REVERT: N 2883 LEU cc_start: 0.9428 (mt) cc_final: 0.9169 (mt) REVERT: N 2912 ASP cc_start: 0.8243 (m-30) cc_final: 0.7898 (p0) REVERT: N 2934 SER cc_start: 0.8458 (m) cc_final: 0.8186 (p) REVERT: N 2970 MET cc_start: 0.6524 (mtp) cc_final: 0.6025 (mpp) REVERT: N 3015 ASP cc_start: 0.9260 (m-30) cc_final: 0.9055 (m-30) REVERT: N 3082 ASP cc_start: 0.9007 (t70) cc_final: 0.8631 (t0) REVERT: N 3097 LEU cc_start: 0.9421 (mt) cc_final: 0.9168 (mt) REVERT: N 3129 LEU cc_start: 0.9184 (mt) cc_final: 0.8936 (mt) REVERT: N 3148 MET cc_start: 0.6536 (ttt) cc_final: 0.5700 (ttt) REVERT: N 3151 GLU cc_start: 0.9584 (mp0) cc_final: 0.9046 (pm20) REVERT: N 3154 LYS cc_start: 0.9360 (mmtt) cc_final: 0.9125 (mmmt) REVERT: N 3161 GLU cc_start: 0.9502 (tm-30) cc_final: 0.9296 (tm-30) REVERT: N 3164 TYR cc_start: 0.9477 (t80) cc_final: 0.9242 (t80) REVERT: N 3165 VAL cc_start: 0.9148 (t) cc_final: 0.8735 (t) REVERT: N 3168 ASN cc_start: 0.8456 (t0) cc_final: 0.8097 (t0) REVERT: N 3201 ILE cc_start: 0.9314 (mp) cc_final: 0.8948 (mp) REVERT: N 3309 GLU cc_start: 0.8461 (tt0) cc_final: 0.8060 (tt0) REVERT: O 192 THR cc_start: 0.9036 (t) cc_final: 0.8796 (p) REVERT: O 193 TYR cc_start: 0.9215 (m-80) cc_final: 0.8898 (m-80) REVERT: O 197 ILE cc_start: 0.8716 (mp) cc_final: 0.8474 (mm) REVERT: O 297 HIS cc_start: 0.4609 (p-80) cc_final: 0.4340 (p90) REVERT: O 298 LYS cc_start: 0.9222 (ptpp) cc_final: 0.8854 (mmtt) REVERT: O 299 LEU cc_start: 0.9281 (tp) cc_final: 0.8626 (tp) REVERT: O 441 LEU cc_start: 0.9562 (mt) cc_final: 0.9011 (mp) REVERT: O 442 TYR cc_start: 0.8828 (m-80) cc_final: 0.8168 (t80) REVERT: O 516 ILE cc_start: 0.9446 (mm) cc_final: 0.9049 (pt) outliers start: 1 outliers final: 0 residues processed: 2571 average time/residue: 0.8325 time to fit residues: 3698.8883 Evaluate side-chains 2194 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2194 time to evaluate : 8.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 697 optimal weight: 8.9990 chunk 450 optimal weight: 30.0000 chunk 673 optimal weight: 7.9990 chunk 339 optimal weight: 9.9990 chunk 221 optimal weight: 20.0000 chunk 218 optimal weight: 0.0770 chunk 716 optimal weight: 0.0870 chunk 768 optimal weight: 0.0570 chunk 557 optimal weight: 0.8980 chunk 105 optimal weight: 0.0980 chunk 886 optimal weight: 50.0000 overall best weight: 0.2434 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 228 GLN ** A 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 843 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2010 GLN ** B2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2839 GLN ** B3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 566 GLN D 179 ASN ** D 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 848 ASN D 911 ASN ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN ** E2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2073 GLN ** E2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1045 ASN ** G1057 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1099 ASN ** H2109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2110 GLN ** H2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2701 ASN ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 843 ASN J1041 ASN ** K2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2689 HIS K2701 ASN ** K2878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 857 GLN M1099 ASN ** N2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N2839 GLN N3002 ASN ** N3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7153 moved from start: 0.6633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 95965 Z= 0.163 Angle : 0.685 11.785 130000 Z= 0.346 Chirality : 0.043 0.464 14420 Planarity : 0.005 0.057 16865 Dihedral : 5.472 29.698 12800 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.34 % Allowed : 7.78 % Favored : 91.88 % Rotamer: Outliers : 0.02 % Allowed : 0.83 % Favored : 99.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.08), residues: 11720 helix: 0.11 (0.07), residues: 5205 sheet: -0.75 (0.19), residues: 695 loop : -1.95 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.002 TRP M 654 HIS 0.012 0.001 HIS K2689 PHE 0.031 0.001 PHE K2612 TYR 0.038 0.001 TYR K2690 ARG 0.012 0.001 ARG K2113 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2570 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2568 time to evaluate : 8.058 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 63 ASP cc_start: 0.7525 (m-30) cc_final: 0.6373 (t0) REVERT: A 212 ASN cc_start: 0.8407 (t0) cc_final: 0.7759 (t0) REVERT: A 279 TRP cc_start: 0.7198 (p90) cc_final: 0.6847 (p90) REVERT: A 595 ARG cc_start: 0.8890 (tpt90) cc_final: 0.8535 (tpt90) REVERT: A 640 LEU cc_start: 0.9585 (mt) cc_final: 0.9329 (mt) REVERT: A 651 PHE cc_start: 0.9650 (t80) cc_final: 0.9378 (t80) REVERT: A 654 TRP cc_start: 0.7471 (p90) cc_final: 0.7208 (p90) REVERT: A 849 VAL cc_start: 0.7289 (t) cc_final: 0.7051 (t) REVERT: A 896 MET cc_start: 0.9544 (ttp) cc_final: 0.9264 (ptm) REVERT: A 1041 ASN cc_start: 0.8472 (t0) cc_final: 0.7921 (t0) REVERT: A 1047 ASP cc_start: 0.8627 (t0) cc_final: 0.7980 (t0) REVERT: A 1051 GLU cc_start: 0.9113 (mm-30) cc_final: 0.8878 (mm-30) REVERT: A 1085 ASP cc_start: 0.8270 (t0) cc_final: 0.8032 (t70) REVERT: A 1116 GLN cc_start: 0.9406 (mt0) cc_final: 0.9095 (mm110) REVERT: A 1132 MET cc_start: 0.8545 (mtm) cc_final: 0.8238 (mtm) REVERT: B 2011 GLU cc_start: 0.9373 (tm-30) cc_final: 0.9097 (tm-30) REVERT: B 2021 TYR cc_start: 0.8822 (t80) cc_final: 0.8504 (t80) REVERT: B 2032 PHE cc_start: 0.8872 (m-80) cc_final: 0.8197 (m-80) REVERT: B 2036 ARG cc_start: 0.9299 (ptp90) cc_final: 0.8958 (mmm-85) REVERT: B 2047 ASP cc_start: 0.9321 (t70) cc_final: 0.9072 (t70) REVERT: B 2060 ILE cc_start: 0.9104 (pt) cc_final: 0.8646 (mp) REVERT: B 2095 ASP cc_start: 0.8257 (m-30) cc_final: 0.7863 (m-30) REVERT: B 2111 GLN cc_start: 0.9129 (pp30) cc_final: 0.8630 (pp30) REVERT: B 2141 GLN cc_start: 0.8671 (mt0) cc_final: 0.7596 (mt0) REVERT: B 2150 GLN cc_start: 0.8783 (mp10) cc_final: 0.8247 (mp10) REVERT: B 2151 LYS cc_start: 0.8415 (mtmm) cc_final: 0.8133 (mtmm) REVERT: B 2195 ARG cc_start: 0.9026 (mpp80) cc_final: 0.7931 (mpp80) REVERT: B 2202 ASP cc_start: 0.9063 (t0) cc_final: 0.8547 (t0) REVERT: B 2205 GLN cc_start: 0.8571 (tt0) cc_final: 0.7615 (tt0) REVERT: B 2210 SER cc_start: 0.9180 (m) cc_final: 0.8907 (p) REVERT: B 2240 MET cc_start: 0.8885 (tmm) cc_final: 0.8673 (tmm) REVERT: B 2241 MET cc_start: 0.8099 (tpt) cc_final: 0.7822 (tmm) REVERT: B 2252 VAL cc_start: 0.9306 (t) cc_final: 0.8867 (t) REVERT: B 2537 LEU cc_start: 0.7252 (mt) cc_final: 0.6783 (tt) REVERT: B 2607 PHE cc_start: 0.9182 (m-80) cc_final: 0.8525 (m-80) REVERT: B 2636 LYS cc_start: 0.9363 (mtpp) cc_final: 0.9110 (tppp) REVERT: B 2864 PRO cc_start: 0.9019 (Cg_exo) cc_final: 0.8685 (Cg_endo) REVERT: B 2891 ASP cc_start: 0.8022 (t0) cc_final: 0.7642 (t0) REVERT: B 2912 ASP cc_start: 0.8399 (m-30) cc_final: 0.7843 (p0) REVERT: B 3009 MET cc_start: 0.9230 (tmm) cc_final: 0.9014 (tmm) REVERT: B 3012 TYR cc_start: 0.7682 (t80) cc_final: 0.7194 (t80) REVERT: B 3013 GLN cc_start: 0.9059 (pm20) cc_final: 0.8707 (pm20) REVERT: B 3015 ASP cc_start: 0.9174 (m-30) cc_final: 0.8706 (m-30) REVERT: B 3018 LYS cc_start: 0.9279 (mmmm) cc_final: 0.8964 (tppt) REVERT: B 3101 LEU cc_start: 0.9754 (mm) cc_final: 0.9430 (mm) REVERT: B 3151 GLU cc_start: 0.9481 (mp0) cc_final: 0.9100 (pm20) REVERT: B 3161 GLU cc_start: 0.9567 (tm-30) cc_final: 0.9204 (tm-30) REVERT: B 3165 VAL cc_start: 0.9341 (t) cc_final: 0.8948 (t) REVERT: B 3203 PHE cc_start: 0.8357 (t80) cc_final: 0.8025 (t80) REVERT: B 3205 LEU cc_start: 0.8902 (mt) cc_final: 0.8592 (mt) REVERT: B 3337 HIS cc_start: 0.8743 (m-70) cc_final: 0.8329 (m-70) REVERT: B 3339 LYS cc_start: 0.9514 (mptt) cc_final: 0.9193 (mmtm) REVERT: C 153 LEU cc_start: 0.9498 (mt) cc_final: 0.8920 (mp) REVERT: C 193 TYR cc_start: 0.9160 (m-80) cc_final: 0.8810 (m-80) REVERT: C 297 HIS cc_start: 0.5610 (p-80) cc_final: 0.5320 (p90) REVERT: C 298 LYS cc_start: 0.9321 (ptpp) cc_final: 0.8975 (mmtt) REVERT: C 340 MET cc_start: 0.9173 (tpt) cc_final: 0.8933 (tpp) REVERT: C 341 PHE cc_start: 0.9463 (m-80) cc_final: 0.9051 (m-80) REVERT: C 441 LEU cc_start: 0.9645 (mt) cc_final: 0.8951 (mt) REVERT: C 442 TYR cc_start: 0.8824 (m-80) cc_final: 0.8205 (t80) REVERT: C 601 TYR cc_start: 0.7961 (m-80) cc_final: 0.7524 (m-80) REVERT: D 71 ARG cc_start: 0.9084 (mmm160) cc_final: 0.8465 (tpt170) REVERT: D 72 PHE cc_start: 0.9119 (t80) cc_final: 0.8914 (t80) REVERT: D 168 LYS cc_start: 0.9283 (mttm) cc_final: 0.9041 (mptt) REVERT: D 202 TYR cc_start: 0.9215 (m-80) cc_final: 0.8777 (m-80) REVERT: D 640 LEU cc_start: 0.9534 (mt) cc_final: 0.9153 (mt) REVERT: D 654 TRP cc_start: 0.7777 (p90) cc_final: 0.7330 (p90) REVERT: D 767 MET cc_start: 0.9157 (mmm) cc_final: 0.8757 (mmm) REVERT: D 783 PHE cc_start: 0.8131 (t80) cc_final: 0.7462 (t80) REVERT: D 873 ASN cc_start: 0.7811 (m-40) cc_final: 0.6795 (m-40) REVERT: D 1052 TYR cc_start: 0.9093 (t80) cc_final: 0.8705 (t80) REVERT: D 1085 ASP cc_start: 0.8092 (t0) cc_final: 0.7815 (t0) REVERT: D 1149 GLU cc_start: 0.7873 (tt0) cc_final: 0.7330 (tp30) REVERT: E 2001 MET cc_start: 0.9112 (tmm) cc_final: 0.8680 (tmm) REVERT: E 2021 TYR cc_start: 0.8135 (t80) cc_final: 0.7771 (t80) REVERT: E 2039 ILE cc_start: 0.8929 (mm) cc_final: 0.8624 (mm) REVERT: E 2040 LYS cc_start: 0.6979 (mmtt) cc_final: 0.6773 (mmtt) REVERT: E 2044 ASP cc_start: 0.8645 (m-30) cc_final: 0.8261 (m-30) REVERT: E 2060 ILE cc_start: 0.8533 (pt) cc_final: 0.8177 (mp) REVERT: E 2095 ASP cc_start: 0.8230 (m-30) cc_final: 0.7754 (p0) REVERT: E 2141 GLN cc_start: 0.8611 (mt0) cc_final: 0.8140 (mt0) REVERT: E 2150 GLN cc_start: 0.8913 (mp10) cc_final: 0.8414 (mp10) REVERT: E 2195 ARG cc_start: 0.8551 (mpp80) cc_final: 0.7957 (mpp80) REVERT: E 2202 ASP cc_start: 0.9197 (t0) cc_final: 0.8651 (t0) REVERT: E 2205 GLN cc_start: 0.8606 (tt0) cc_final: 0.8101 (tt0) REVERT: E 2237 ARG cc_start: 0.8775 (mmm-85) cc_final: 0.8362 (mmm-85) REVERT: E 2241 MET cc_start: 0.8894 (tmm) cc_final: 0.8460 (tmm) REVERT: E 2252 VAL cc_start: 0.9313 (t) cc_final: 0.8827 (t) REVERT: E 2535 GLN cc_start: 0.8537 (pm20) cc_final: 0.7813 (pp30) REVERT: E 2625 GLU cc_start: 0.9262 (mp0) cc_final: 0.9054 (mp0) REVERT: E 2663 LEU cc_start: 0.9337 (mt) cc_final: 0.9136 (mt) REVERT: E 2797 LEU cc_start: 0.8970 (pp) cc_final: 0.8490 (tt) REVERT: E 2864 PRO cc_start: 0.9353 (Cg_exo) cc_final: 0.8484 (Cg_endo) REVERT: E 2868 ARG cc_start: 0.9495 (mmm160) cc_final: 0.8923 (mmp80) REVERT: E 2912 ASP cc_start: 0.8251 (m-30) cc_final: 0.7739 (p0) REVERT: E 3006 GLU cc_start: 0.8451 (tp30) cc_final: 0.8095 (tp30) REVERT: E 3015 ASP cc_start: 0.9309 (m-30) cc_final: 0.8994 (m-30) REVERT: E 3091 GLU cc_start: 0.8512 (pm20) cc_final: 0.8041 (mp0) REVERT: E 3097 LEU cc_start: 0.9406 (mt) cc_final: 0.9181 (mt) REVERT: E 3161 GLU cc_start: 0.9552 (tm-30) cc_final: 0.9281 (tm-30) REVERT: E 3165 VAL cc_start: 0.9372 (t) cc_final: 0.8989 (t) REVERT: E 3203 PHE cc_start: 0.8390 (t80) cc_final: 0.8112 (t80) REVERT: E 3205 LEU cc_start: 0.9111 (mt) cc_final: 0.8876 (mt) REVERT: F 193 TYR cc_start: 0.9150 (m-80) cc_final: 0.8786 (m-80) REVERT: F 289 GLN cc_start: 0.9567 (tt0) cc_final: 0.8997 (tp-100) REVERT: F 297 HIS cc_start: 0.5249 (p-80) cc_final: 0.4470 (p90) REVERT: F 298 LYS cc_start: 0.9433 (ptpp) cc_final: 0.8866 (mmtt) REVERT: F 301 LEU cc_start: 0.9425 (pt) cc_final: 0.8894 (pt) REVERT: F 341 PHE cc_start: 0.9434 (m-80) cc_final: 0.8956 (m-80) REVERT: F 441 LEU cc_start: 0.9580 (mt) cc_final: 0.8970 (mt) REVERT: F 442 TYR cc_start: 0.8902 (m-80) cc_final: 0.8156 (t80) REVERT: G 63 ASP cc_start: 0.7757 (m-30) cc_final: 0.6443 (t0) REVERT: G 71 ARG cc_start: 0.8180 (mtt180) cc_final: 0.7672 (tpt170) REVERT: G 212 ASN cc_start: 0.8334 (m110) cc_final: 0.7973 (m-40) REVERT: G 222 TYR cc_start: 0.8609 (t80) cc_final: 0.8208 (t80) REVERT: G 272 ARG cc_start: 0.8897 (tpm170) cc_final: 0.8652 (tpm170) REVERT: G 607 LEU cc_start: 0.9034 (mt) cc_final: 0.8695 (mt) REVERT: G 640 LEU cc_start: 0.9589 (mt) cc_final: 0.9288 (mt) REVERT: G 764 LEU cc_start: 0.8612 (pp) cc_final: 0.8321 (pp) REVERT: G 765 ILE cc_start: 0.9116 (mt) cc_final: 0.8745 (mm) REVERT: G 767 MET cc_start: 0.9307 (mmm) cc_final: 0.8869 (mmm) REVERT: G 807 LEU cc_start: 0.9611 (pp) cc_final: 0.9406 (tp) REVERT: G 834 MET cc_start: 0.9530 (mpp) cc_final: 0.9257 (mpp) REVERT: G 843 ASN cc_start: 0.7894 (m110) cc_final: 0.7188 (t0) REVERT: G 849 VAL cc_start: 0.7536 (t) cc_final: 0.7314 (t) REVERT: G 867 TRP cc_start: 0.8403 (m-10) cc_final: 0.8077 (m-10) REVERT: G 873 ASN cc_start: 0.7755 (m-40) cc_final: 0.7370 (m-40) REVERT: G 898 MET cc_start: 0.9666 (tmm) cc_final: 0.9413 (ppp) REVERT: G 1047 ASP cc_start: 0.8079 (t70) cc_final: 0.7061 (t0) REVERT: G 1085 ASP cc_start: 0.8109 (t0) cc_final: 0.7751 (t0) REVERT: G 1116 GLN cc_start: 0.9284 (mt0) cc_final: 0.8921 (mm110) REVERT: G 1145 GLU cc_start: 0.9040 (mt-10) cc_final: 0.8758 (mt-10) REVERT: G 1149 GLU cc_start: 0.7998 (tt0) cc_final: 0.7485 (mm-30) REVERT: H 2001 MET cc_start: 0.9171 (tmm) cc_final: 0.8401 (tmm) REVERT: H 2021 TYR cc_start: 0.8192 (t80) cc_final: 0.7699 (t80) REVERT: H 2024 GLN cc_start: 0.8374 (mm110) cc_final: 0.7993 (mm-40) REVERT: H 2036 ARG cc_start: 0.9033 (mmm-85) cc_final: 0.8737 (mmm-85) REVERT: H 2039 ILE cc_start: 0.8727 (mm) cc_final: 0.8414 (mm) REVERT: H 2045 LEU cc_start: 0.9064 (mt) cc_final: 0.8833 (mt) REVERT: H 2047 ASP cc_start: 0.9181 (t0) cc_final: 0.8941 (t70) REVERT: H 2060 ILE cc_start: 0.8610 (pt) cc_final: 0.8301 (mp) REVERT: H 2091 GLN cc_start: 0.9531 (mm-40) cc_final: 0.9287 (mm-40) REVERT: H 2095 ASP cc_start: 0.8741 (m-30) cc_final: 0.8452 (m-30) REVERT: H 2105 TYR cc_start: 0.7950 (t80) cc_final: 0.7682 (t80) REVERT: H 2141 GLN cc_start: 0.8779 (mt0) cc_final: 0.8350 (mm-40) REVERT: H 2150 GLN cc_start: 0.8655 (mp10) cc_final: 0.8281 (mp10) REVERT: H 2166 LEU cc_start: 0.9246 (mt) cc_final: 0.8852 (mt) REVERT: H 2202 ASP cc_start: 0.9045 (t0) cc_final: 0.8763 (t0) REVERT: H 2205 GLN cc_start: 0.8650 (tt0) cc_final: 0.8216 (tt0) REVERT: H 2241 MET cc_start: 0.8896 (tmm) cc_final: 0.8636 (tmm) REVERT: H 2324 MET cc_start: 0.2504 (mmt) cc_final: 0.1964 (mmt) REVERT: H 2535 GLN cc_start: 0.8547 (pm20) cc_final: 0.8157 (pp30) REVERT: H 2625 GLU cc_start: 0.9282 (mp0) cc_final: 0.9046 (mp0) REVERT: H 2701 ASN cc_start: 0.8873 (m-40) cc_final: 0.8462 (m110) REVERT: H 2849 ASN cc_start: 0.7810 (p0) cc_final: 0.7478 (p0) REVERT: H 2864 PRO cc_start: 0.8967 (Cg_exo) cc_final: 0.8551 (Cg_endo) REVERT: H 2866 LEU cc_start: 0.9632 (tt) cc_final: 0.9427 (tt) REVERT: H 2879 PHE cc_start: 0.8887 (m-80) cc_final: 0.8485 (m-80) REVERT: H 2912 ASP cc_start: 0.8198 (m-30) cc_final: 0.7987 (p0) REVERT: H 2917 ASP cc_start: 0.8981 (m-30) cc_final: 0.8403 (p0) REVERT: H 3105 TYR cc_start: 0.8310 (t80) cc_final: 0.7926 (t80) REVERT: H 3143 LEU cc_start: 0.9441 (tt) cc_final: 0.9027 (tt) REVERT: H 3167 GLN cc_start: 0.9481 (mm110) cc_final: 0.9099 (mp10) REVERT: I 156 TYR cc_start: 0.9448 (m-80) cc_final: 0.9213 (m-80) REVERT: I 193 TYR cc_start: 0.9084 (m-80) cc_final: 0.8652 (m-80) REVERT: I 289 GLN cc_start: 0.9576 (tt0) cc_final: 0.9075 (tp-100) REVERT: I 297 HIS cc_start: 0.4785 (p-80) cc_final: 0.4286 (p90) REVERT: I 298 LYS cc_start: 0.9253 (ptpp) cc_final: 0.8753 (mmtt) REVERT: I 341 PHE cc_start: 0.9008 (m-80) cc_final: 0.8244 (m-80) REVERT: I 376 LEU cc_start: 0.9493 (tp) cc_final: 0.9264 (pp) REVERT: I 441 LEU cc_start: 0.9520 (mt) cc_final: 0.8915 (mp) REVERT: I 442 TYR cc_start: 0.8876 (m-80) cc_final: 0.8223 (t80) REVERT: I 516 ILE cc_start: 0.9355 (mm) cc_final: 0.8969 (pt) REVERT: I 612 MET cc_start: 0.9434 (mmm) cc_final: 0.9161 (ttt) REVERT: J 63 ASP cc_start: 0.7387 (m-30) cc_final: 0.6608 (t0) REVERT: J 202 TYR cc_start: 0.9096 (m-80) cc_final: 0.8785 (m-80) REVERT: J 222 TYR cc_start: 0.8960 (t80) cc_final: 0.8357 (t80) REVERT: J 272 ARG cc_start: 0.8529 (tpm170) cc_final: 0.7788 (tpt90) REVERT: J 640 LEU cc_start: 0.9548 (mt) cc_final: 0.9262 (mt) REVERT: J 783 PHE cc_start: 0.7684 (t80) cc_final: 0.6869 (t80) REVERT: J 820 LEU cc_start: 0.8423 (mm) cc_final: 0.8139 (mm) REVERT: J 834 MET cc_start: 0.9434 (mpp) cc_final: 0.9196 (mpp) REVERT: J 1052 TYR cc_start: 0.9078 (t80) cc_final: 0.8710 (t80) REVERT: J 1085 ASP cc_start: 0.8360 (t0) cc_final: 0.8134 (t70) REVERT: J 1113 ARG cc_start: 0.8862 (mmm-85) cc_final: 0.7826 (mmm-85) REVERT: K 2001 MET cc_start: 0.8994 (tmm) cc_final: 0.7836 (tmm) REVERT: K 2021 TYR cc_start: 0.8498 (t80) cc_final: 0.8003 (t80) REVERT: K 2044 ASP cc_start: 0.8796 (m-30) cc_final: 0.8463 (m-30) REVERT: K 2047 ASP cc_start: 0.9232 (t70) cc_final: 0.8964 (t70) REVERT: K 2060 ILE cc_start: 0.8819 (pt) cc_final: 0.8366 (mp) REVERT: K 2073 GLN cc_start: 0.9220 (tm-30) cc_final: 0.8812 (tm-30) REVERT: K 2095 ASP cc_start: 0.8505 (m-30) cc_final: 0.8252 (m-30) REVERT: K 2133 PHE cc_start: 0.8736 (m-10) cc_final: 0.8480 (m-10) REVERT: K 2150 GLN cc_start: 0.9162 (mp10) cc_final: 0.8576 (mp10) REVERT: K 2151 LYS cc_start: 0.8324 (mtmm) cc_final: 0.7970 (mtmm) REVERT: K 2167 GLU cc_start: 0.8825 (pp20) cc_final: 0.8409 (pp20) REVERT: K 2202 ASP cc_start: 0.9206 (t0) cc_final: 0.8675 (t0) REVERT: K 2205 GLN cc_start: 0.8359 (tt0) cc_final: 0.7672 (tt0) REVERT: K 2535 GLN cc_start: 0.8572 (pm20) cc_final: 0.7988 (pp30) REVERT: K 2636 LYS cc_start: 0.9388 (mtpp) cc_final: 0.9170 (mmtt) REVERT: K 2701 ASN cc_start: 0.8760 (m-40) cc_final: 0.8485 (m110) REVERT: K 2859 ASN cc_start: 0.8356 (t0) cc_final: 0.7555 (t0) REVERT: K 2874 GLU cc_start: 0.9159 (pp20) cc_final: 0.8951 (pp20) REVERT: K 2883 LEU cc_start: 0.9273 (mt) cc_final: 0.8987 (mt) REVERT: K 2891 ASP cc_start: 0.8319 (t0) cc_final: 0.7393 (t0) REVERT: K 2912 ASP cc_start: 0.8077 (m-30) cc_final: 0.7630 (p0) REVERT: K 2917 ASP cc_start: 0.8878 (m-30) cc_final: 0.8364 (p0) REVERT: K 3018 LYS cc_start: 0.9166 (mmmm) cc_final: 0.8657 (tppt) REVERT: K 3141 ASN cc_start: 0.7966 (t0) cc_final: 0.7104 (t0) REVERT: K 3154 LYS cc_start: 0.9553 (mmtt) cc_final: 0.9262 (mmmt) REVERT: K 3161 GLU cc_start: 0.9561 (tm-30) cc_final: 0.9270 (tm-30) REVERT: K 3165 VAL cc_start: 0.9425 (t) cc_final: 0.9137 (t) REVERT: K 3201 ILE cc_start: 0.9304 (mp) cc_final: 0.8946 (mp) REVERT: K 3309 GLU cc_start: 0.8127 (tt0) cc_final: 0.7798 (tt0) REVERT: K 3337 HIS cc_start: 0.8837 (m-70) cc_final: 0.8346 (m-70) REVERT: L 298 LYS cc_start: 0.9187 (ptpp) cc_final: 0.8861 (mmtt) REVERT: L 303 PHE cc_start: 0.9140 (p90) cc_final: 0.8927 (p90) REVERT: L 335 PHE cc_start: 0.8644 (m-80) cc_final: 0.8164 (m-80) REVERT: L 441 LEU cc_start: 0.9521 (mt) cc_final: 0.8942 (mp) REVERT: L 442 TYR cc_start: 0.8867 (m-80) cc_final: 0.8176 (t80) REVERT: L 516 ILE cc_start: 0.9357 (mm) cc_final: 0.8895 (pt) REVERT: L 612 MET cc_start: 0.8942 (tpt) cc_final: 0.8596 (tpt) REVERT: M 62 PHE cc_start: 0.8192 (t80) cc_final: 0.7919 (t80) REVERT: M 63 ASP cc_start: 0.7438 (m-30) cc_final: 0.6253 (t0) REVERT: M 168 LYS cc_start: 0.9188 (mttm) cc_final: 0.8952 (tptt) REVERT: M 188 ARG cc_start: 0.7896 (tpm170) cc_final: 0.7627 (mmm160) REVERT: M 615 MET cc_start: 0.8965 (mmm) cc_final: 0.8752 (mmm) REVERT: M 640 LEU cc_start: 0.9557 (mt) cc_final: 0.9202 (mt) REVERT: M 765 ILE cc_start: 0.9192 (mm) cc_final: 0.8983 (mm) REVERT: M 766 LEU cc_start: 0.9486 (tt) cc_final: 0.9244 (tt) REVERT: M 767 MET cc_start: 0.9135 (mmm) cc_final: 0.8487 (mmm) REVERT: M 843 ASN cc_start: 0.7498 (t0) cc_final: 0.6983 (t0) REVERT: M 849 VAL cc_start: 0.7372 (t) cc_final: 0.7045 (t) REVERT: M 895 GLU cc_start: 0.9437 (tm-30) cc_final: 0.9209 (tm-30) REVERT: M 1145 GLU cc_start: 0.9093 (mt-10) cc_final: 0.8794 (mt-10) REVERT: N 2011 GLU cc_start: 0.9191 (tm-30) cc_final: 0.8829 (tm-30) REVERT: N 2021 TYR cc_start: 0.8096 (t80) cc_final: 0.7808 (t80) REVERT: N 2032 PHE cc_start: 0.8834 (m-80) cc_final: 0.8527 (m-80) REVERT: N 2047 ASP cc_start: 0.9103 (t70) cc_final: 0.8861 (t70) REVERT: N 2060 ILE cc_start: 0.8883 (pt) cc_final: 0.8526 (mp) REVERT: N 2095 ASP cc_start: 0.8559 (m-30) cc_final: 0.8308 (m-30) REVERT: N 2102 ARG cc_start: 0.7204 (mtt-85) cc_final: 0.6947 (mtt-85) REVERT: N 2141 GLN cc_start: 0.8689 (mt0) cc_final: 0.7929 (mt0) REVERT: N 2147 ASP cc_start: 0.8520 (t70) cc_final: 0.8278 (t70) REVERT: N 2151 LYS cc_start: 0.8756 (mtmm) cc_final: 0.8362 (mtmm) REVERT: N 2202 ASP cc_start: 0.9102 (t0) cc_final: 0.8741 (t0) REVERT: N 2205 GLN cc_start: 0.8425 (tt0) cc_final: 0.7822 (tt0) REVERT: N 2241 MET cc_start: 0.8044 (tpt) cc_final: 0.7619 (tmm) REVERT: N 2607 PHE cc_start: 0.8917 (m-80) cc_final: 0.8202 (m-80) REVERT: N 2610 LEU cc_start: 0.9705 (tt) cc_final: 0.9352 (tt) REVERT: N 2636 LYS cc_start: 0.9474 (mtpp) cc_final: 0.9098 (tppt) REVERT: N 2701 ASN cc_start: 0.8572 (m110) cc_final: 0.8371 (m110) REVERT: N 2864 PRO cc_start: 0.9078 (Cg_exo) cc_final: 0.8772 (Cg_endo) REVERT: N 2883 LEU cc_start: 0.9409 (mt) cc_final: 0.9123 (mt) REVERT: N 2887 LEU cc_start: 0.9391 (mm) cc_final: 0.9052 (mm) REVERT: N 2912 ASP cc_start: 0.8207 (m-30) cc_final: 0.7995 (p0) REVERT: N 2934 SER cc_start: 0.8542 (m) cc_final: 0.8295 (p) REVERT: N 2970 MET cc_start: 0.6581 (mtp) cc_final: 0.6051 (mpp) REVERT: N 3015 ASP cc_start: 0.9239 (m-30) cc_final: 0.9022 (m-30) REVERT: N 3082 ASP cc_start: 0.8970 (t70) cc_final: 0.8584 (t0) REVERT: N 3091 GLU cc_start: 0.8376 (pm20) cc_final: 0.7972 (mp0) REVERT: N 3097 LEU cc_start: 0.9420 (mt) cc_final: 0.9195 (mt) REVERT: N 3151 GLU cc_start: 0.9539 (mp0) cc_final: 0.9298 (mp0) REVERT: N 3161 GLU cc_start: 0.9525 (tm-30) cc_final: 0.9295 (tm-30) REVERT: N 3164 TYR cc_start: 0.9449 (t80) cc_final: 0.9219 (t80) REVERT: N 3165 VAL cc_start: 0.9149 (t) cc_final: 0.8687 (t) REVERT: N 3168 ASN cc_start: 0.8326 (t0) cc_final: 0.8004 (t0) REVERT: N 3201 ILE cc_start: 0.9291 (mp) cc_final: 0.9068 (mp) REVERT: N 3309 GLU cc_start: 0.8381 (tt0) cc_final: 0.7996 (tt0) REVERT: O 193 TYR cc_start: 0.9185 (m-80) cc_final: 0.8885 (m-80) REVERT: O 289 GLN cc_start: 0.9583 (tt0) cc_final: 0.9130 (tp40) REVERT: O 297 HIS cc_start: 0.4685 (p-80) cc_final: 0.4245 (p90) REVERT: O 298 LYS cc_start: 0.9206 (ptpp) cc_final: 0.8717 (mmtt) REVERT: O 299 LEU cc_start: 0.9253 (tp) cc_final: 0.8275 (tp) REVERT: O 335 PHE cc_start: 0.8510 (m-80) cc_final: 0.8291 (m-80) REVERT: O 441 LEU cc_start: 0.9550 (mt) cc_final: 0.8970 (mp) REVERT: O 442 TYR cc_start: 0.8844 (m-80) cc_final: 0.8162 (t80) REVERT: O 516 ILE cc_start: 0.9442 (mm) cc_final: 0.9046 (pt) outliers start: 2 outliers final: 0 residues processed: 2570 average time/residue: 0.8445 time to fit residues: 3752.1658 Evaluate side-chains 2168 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2168 time to evaluate : 7.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 1025 optimal weight: 2.9990 chunk 1080 optimal weight: 0.6980 chunk 985 optimal weight: 0.9990 chunk 1050 optimal weight: 9.9990 chunk 632 optimal weight: 0.9990 chunk 457 optimal weight: 8.9990 chunk 825 optimal weight: 0.8980 chunk 322 optimal weight: 3.9990 chunk 949 optimal weight: 0.9990 chunk 993 optimal weight: 0.3980 chunk 1047 optimal weight: 0.0570 overall best weight: 0.6100 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1041 ASN ** B2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2165 ASN ** B2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2839 GLN B3215 GLN ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 591 ASN ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN D1099 ASN ** E2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2073 GLN ** E2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2581 GLN ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3281 ASN ** F 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 911 ASN ** G1057 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2140 ASN ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 271 GLN ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 911 ASN J1041 ASN J1099 ASN ** J1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3242 GLN ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 566 GLN ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 857 GLN M 911 ASN ** N2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2603 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3051 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7173 moved from start: 0.6837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 95965 Z= 0.164 Angle : 0.692 12.401 130000 Z= 0.350 Chirality : 0.043 0.447 14420 Planarity : 0.005 0.056 16865 Dihedral : 5.368 28.721 12800 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 11.75 Ramachandran Plot: Outliers : 0.36 % Allowed : 8.06 % Favored : 91.58 % Rotamer: Outliers : 0.04 % Allowed : 0.60 % Favored : 99.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.08), residues: 11720 helix: 0.15 (0.07), residues: 5195 sheet: -0.66 (0.19), residues: 725 loop : -1.90 (0.08), residues: 5800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.002 TRP G 654 HIS 0.006 0.001 HIS J 605 PHE 0.028 0.001 PHE E2611 TYR 0.035 0.001 TYR N2946 ARG 0.027 0.001 ARG G 187 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2558 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2554 time to evaluate : 8.068 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 63 ASP cc_start: 0.7507 (m-30) cc_final: 0.6323 (t0) REVERT: A 279 TRP cc_start: 0.7347 (p90) cc_final: 0.6918 (p90) REVERT: A 595 ARG cc_start: 0.8901 (tpt90) cc_final: 0.8557 (tpt90) REVERT: A 640 LEU cc_start: 0.9613 (mt) cc_final: 0.9307 (mt) REVERT: A 654 TRP cc_start: 0.7489 (p90) cc_final: 0.7232 (p90) REVERT: A 820 LEU cc_start: 0.8565 (mm) cc_final: 0.8153 (mm) REVERT: A 849 VAL cc_start: 0.7351 (t) cc_final: 0.7064 (t) REVERT: A 896 MET cc_start: 0.9563 (ttp) cc_final: 0.9202 (ptm) REVERT: A 918 GLN cc_start: 0.8881 (pm20) cc_final: 0.8645 (pm20) REVERT: A 1047 ASP cc_start: 0.8604 (t0) cc_final: 0.7974 (t0) REVERT: A 1051 GLU cc_start: 0.9115 (mm-30) cc_final: 0.8860 (mm-30) REVERT: A 1132 MET cc_start: 0.8561 (mtm) cc_final: 0.8293 (mtm) REVERT: A 1149 GLU cc_start: 0.6511 (tp30) cc_final: 0.6307 (tp30) REVERT: B 2011 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9090 (tm-30) REVERT: B 2018 VAL cc_start: 0.9202 (t) cc_final: 0.8896 (p) REVERT: B 2021 TYR cc_start: 0.8737 (t80) cc_final: 0.8347 (t80) REVERT: B 2032 PHE cc_start: 0.8899 (m-80) cc_final: 0.8108 (m-80) REVERT: B 2039 ILE cc_start: 0.8891 (mm) cc_final: 0.8680 (mm) REVERT: B 2047 ASP cc_start: 0.9306 (t70) cc_final: 0.9073 (t70) REVERT: B 2060 ILE cc_start: 0.9119 (pt) cc_final: 0.8643 (mp) REVERT: B 2095 ASP cc_start: 0.8323 (m-30) cc_final: 0.7933 (m-30) REVERT: B 2111 GLN cc_start: 0.9132 (pp30) cc_final: 0.8769 (pp30) REVERT: B 2141 GLN cc_start: 0.8684 (mt0) cc_final: 0.7683 (mt0) REVERT: B 2150 GLN cc_start: 0.8885 (mp10) cc_final: 0.8179 (mp10) REVERT: B 2151 LYS cc_start: 0.8424 (mtmm) cc_final: 0.8145 (mtmm) REVERT: B 2202 ASP cc_start: 0.9106 (t0) cc_final: 0.8621 (t0) REVERT: B 2205 GLN cc_start: 0.8544 (tt0) cc_final: 0.7826 (tt0) REVERT: B 2210 SER cc_start: 0.9081 (m) cc_final: 0.8853 (p) REVERT: B 2300 MET cc_start: 0.5305 (ptp) cc_final: 0.4746 (pmm) REVERT: B 2537 LEU cc_start: 0.7315 (mt) cc_final: 0.6988 (tt) REVERT: B 2607 PHE cc_start: 0.9220 (m-80) cc_final: 0.8530 (m-80) REVERT: B 2636 LYS cc_start: 0.9336 (mtpp) cc_final: 0.9107 (tppp) REVERT: B 2701 ASN cc_start: 0.8811 (m110) cc_final: 0.8571 (m-40) REVERT: B 2864 PRO cc_start: 0.8959 (Cg_exo) cc_final: 0.8738 (Cg_endo) REVERT: B 2891 ASP cc_start: 0.7934 (t0) cc_final: 0.7592 (t0) REVERT: B 2912 ASP cc_start: 0.8353 (m-30) cc_final: 0.7879 (p0) REVERT: B 3012 TYR cc_start: 0.7727 (t80) cc_final: 0.7333 (t80) REVERT: B 3013 GLN cc_start: 0.9087 (pm20) cc_final: 0.8765 (pm20) REVERT: B 3015 ASP cc_start: 0.9162 (m-30) cc_final: 0.8688 (m-30) REVERT: B 3097 LEU cc_start: 0.9288 (mm) cc_final: 0.9061 (mm) REVERT: B 3161 GLU cc_start: 0.9575 (tm-30) cc_final: 0.9221 (tm-30) REVERT: B 3165 VAL cc_start: 0.9365 (t) cc_final: 0.9012 (t) REVERT: B 3167 GLN cc_start: 0.9312 (mm110) cc_final: 0.9014 (mm110) REVERT: B 3337 HIS cc_start: 0.8722 (m-70) cc_final: 0.8350 (m-70) REVERT: B 3339 LYS cc_start: 0.9531 (mptt) cc_final: 0.9266 (mmtm) REVERT: C 153 LEU cc_start: 0.9534 (mt) cc_final: 0.9068 (mp) REVERT: C 193 TYR cc_start: 0.9134 (m-80) cc_final: 0.8749 (m-80) REVERT: C 297 HIS cc_start: 0.5617 (p-80) cc_final: 0.5336 (p90) REVERT: C 298 LYS cc_start: 0.9341 (ptpp) cc_final: 0.8988 (mmtt) REVERT: C 341 PHE cc_start: 0.9437 (m-80) cc_final: 0.9038 (m-80) REVERT: C 441 LEU cc_start: 0.9624 (mt) cc_final: 0.9394 (tp) REVERT: C 442 TYR cc_start: 0.8839 (m-80) cc_final: 0.8359 (t80) REVERT: C 601 TYR cc_start: 0.8090 (m-80) cc_final: 0.7614 (m-80) REVERT: D 71 ARG cc_start: 0.9182 (mmm160) cc_final: 0.8462 (tpt170) REVERT: D 72 PHE cc_start: 0.9190 (t80) cc_final: 0.8943 (t80) REVERT: D 168 LYS cc_start: 0.9320 (mttm) cc_final: 0.9088 (mptt) REVERT: D 202 TYR cc_start: 0.9186 (m-80) cc_final: 0.8752 (m-80) REVERT: D 640 LEU cc_start: 0.9532 (mt) cc_final: 0.9157 (mt) REVERT: D 654 TRP cc_start: 0.7829 (p90) cc_final: 0.7332 (p90) REVERT: D 767 MET cc_start: 0.9155 (mmm) cc_final: 0.8754 (mmm) REVERT: D 783 PHE cc_start: 0.8082 (t80) cc_final: 0.7418 (t80) REVERT: D 1052 TYR cc_start: 0.9145 (t80) cc_final: 0.8761 (t80) REVERT: D 1085 ASP cc_start: 0.8004 (t0) cc_final: 0.7748 (t0) REVERT: D 1149 GLU cc_start: 0.7867 (tt0) cc_final: 0.7334 (tp30) REVERT: E 2001 MET cc_start: 0.9105 (tmm) cc_final: 0.8668 (tmm) REVERT: E 2021 TYR cc_start: 0.8160 (t80) cc_final: 0.7798 (t80) REVERT: E 2040 LYS cc_start: 0.7085 (mmtt) cc_final: 0.6881 (mmtt) REVERT: E 2044 ASP cc_start: 0.8641 (m-30) cc_final: 0.8283 (m-30) REVERT: E 2047 ASP cc_start: 0.9251 (t0) cc_final: 0.8983 (t70) REVERT: E 2060 ILE cc_start: 0.8577 (pt) cc_final: 0.8272 (mp) REVERT: E 2095 ASP cc_start: 0.8349 (m-30) cc_final: 0.7798 (p0) REVERT: E 2141 GLN cc_start: 0.8698 (mt0) cc_final: 0.8279 (mt0) REVERT: E 2150 GLN cc_start: 0.9024 (mp10) cc_final: 0.8387 (mp10) REVERT: E 2151 LYS cc_start: 0.8540 (mtmm) cc_final: 0.8271 (mtmm) REVERT: E 2195 ARG cc_start: 0.8572 (mpp80) cc_final: 0.7917 (mpp80) REVERT: E 2202 ASP cc_start: 0.9208 (t0) cc_final: 0.8659 (t0) REVERT: E 2205 GLN cc_start: 0.8631 (tt0) cc_final: 0.8111 (tt0) REVERT: E 2237 ARG cc_start: 0.8840 (mmm-85) cc_final: 0.8449 (mmm-85) REVERT: E 2241 MET cc_start: 0.8854 (tmm) cc_final: 0.8589 (tmm) REVERT: E 2252 VAL cc_start: 0.9310 (t) cc_final: 0.8820 (t) REVERT: E 2300 MET cc_start: 0.5160 (ptp) cc_final: 0.4952 (pmm) REVERT: E 2625 GLU cc_start: 0.9330 (mp0) cc_final: 0.9110 (mp0) REVERT: E 2663 LEU cc_start: 0.9388 (mt) cc_final: 0.9184 (mt) REVERT: E 2796 GLU cc_start: 0.8736 (mp0) cc_final: 0.8424 (pm20) REVERT: E 2864 PRO cc_start: 0.9273 (Cg_exo) cc_final: 0.8485 (Cg_endo) REVERT: E 2866 LEU cc_start: 0.9758 (tt) cc_final: 0.9552 (tt) REVERT: E 2868 ARG cc_start: 0.9552 (mmm160) cc_final: 0.9079 (mmp80) REVERT: E 2912 ASP cc_start: 0.8249 (m-30) cc_final: 0.7791 (p0) REVERT: E 3015 ASP cc_start: 0.9335 (m-30) cc_final: 0.9004 (m-30) REVERT: E 3091 GLU cc_start: 0.8550 (pm20) cc_final: 0.8079 (mp0) REVERT: E 3097 LEU cc_start: 0.9427 (mt) cc_final: 0.9201 (mt) REVERT: E 3161 GLU cc_start: 0.9568 (tm-30) cc_final: 0.9298 (tm-30) REVERT: E 3165 VAL cc_start: 0.9402 (t) cc_final: 0.8975 (t) REVERT: E 3203 PHE cc_start: 0.8517 (t80) cc_final: 0.8256 (t80) REVERT: E 3205 LEU cc_start: 0.9331 (mt) cc_final: 0.9060 (mt) REVERT: E 3309 GLU cc_start: 0.8552 (tt0) cc_final: 0.8246 (tt0) REVERT: F 153 LEU cc_start: 0.9503 (mt) cc_final: 0.8964 (mt) REVERT: F 193 TYR cc_start: 0.9141 (m-80) cc_final: 0.8662 (m-80) REVERT: F 289 GLN cc_start: 0.9586 (tt0) cc_final: 0.9041 (tp-100) REVERT: F 297 HIS cc_start: 0.5253 (p-80) cc_final: 0.4487 (p90) REVERT: F 298 LYS cc_start: 0.9444 (ptpp) cc_final: 0.8901 (mmtt) REVERT: F 301 LEU cc_start: 0.9414 (pt) cc_final: 0.8898 (pt) REVERT: F 327 PHE cc_start: 0.9733 (t80) cc_final: 0.9526 (t80) REVERT: F 335 PHE cc_start: 0.8720 (m-80) cc_final: 0.8216 (m-80) REVERT: F 341 PHE cc_start: 0.9517 (m-80) cc_final: 0.8932 (m-80) REVERT: F 441 LEU cc_start: 0.9567 (mt) cc_final: 0.8966 (mt) REVERT: F 442 TYR cc_start: 0.8889 (m-80) cc_final: 0.8112 (t80) REVERT: G 63 ASP cc_start: 0.7714 (m-30) cc_final: 0.6372 (t0) REVERT: G 71 ARG cc_start: 0.8151 (mtt180) cc_final: 0.7653 (tpt170) REVERT: G 212 ASN cc_start: 0.8345 (m110) cc_final: 0.8022 (m-40) REVERT: G 222 TYR cc_start: 0.8640 (t80) cc_final: 0.8196 (t80) REVERT: G 272 ARG cc_start: 0.8873 (tpm170) cc_final: 0.8670 (tpm170) REVERT: G 607 LEU cc_start: 0.9070 (mt) cc_final: 0.8730 (mt) REVERT: G 640 LEU cc_start: 0.9578 (mt) cc_final: 0.9266 (mt) REVERT: G 764 LEU cc_start: 0.8677 (pp) cc_final: 0.8391 (pp) REVERT: G 765 ILE cc_start: 0.9107 (mt) cc_final: 0.8729 (mm) REVERT: G 767 MET cc_start: 0.9348 (mmm) cc_final: 0.8877 (mmm) REVERT: G 774 MET cc_start: 0.6466 (mmp) cc_final: 0.5889 (mmp) REVERT: G 807 LEU cc_start: 0.9612 (pp) cc_final: 0.9399 (tp) REVERT: G 834 MET cc_start: 0.9519 (mpp) cc_final: 0.9259 (mpp) REVERT: G 843 ASN cc_start: 0.7902 (m110) cc_final: 0.7276 (t0) REVERT: G 849 VAL cc_start: 0.7608 (t) cc_final: 0.7384 (t) REVERT: G 867 TRP cc_start: 0.8386 (m-10) cc_final: 0.8134 (m-10) REVERT: G 953 LEU cc_start: 0.9338 (mm) cc_final: 0.9135 (mm) REVERT: G 1047 ASP cc_start: 0.8118 (t70) cc_final: 0.7122 (t0) REVERT: G 1085 ASP cc_start: 0.8160 (t0) cc_final: 0.7791 (t0) REVERT: G 1116 GLN cc_start: 0.9356 (mt0) cc_final: 0.9012 (mm110) REVERT: G 1145 GLU cc_start: 0.9038 (mt-10) cc_final: 0.8803 (mp0) REVERT: G 1149 GLU cc_start: 0.8033 (tt0) cc_final: 0.7486 (mm-30) REVERT: H 2001 MET cc_start: 0.9165 (tmm) cc_final: 0.8393 (tmm) REVERT: H 2024 GLN cc_start: 0.8233 (mm110) cc_final: 0.7727 (mm-40) REVERT: H 2036 ARG cc_start: 0.9018 (mmm-85) cc_final: 0.8813 (mmm-85) REVERT: H 2039 ILE cc_start: 0.8769 (mm) cc_final: 0.8552 (mm) REVERT: H 2047 ASP cc_start: 0.9176 (t0) cc_final: 0.8931 (t70) REVERT: H 2060 ILE cc_start: 0.8588 (pt) cc_final: 0.8282 (mp) REVERT: H 2095 ASP cc_start: 0.8670 (m-30) cc_final: 0.8325 (m-30) REVERT: H 2105 TYR cc_start: 0.8043 (t80) cc_final: 0.7757 (t80) REVERT: H 2141 GLN cc_start: 0.8902 (mt0) cc_final: 0.8294 (mt0) REVERT: H 2150 GLN cc_start: 0.8796 (mp10) cc_final: 0.8213 (mp10) REVERT: H 2166 LEU cc_start: 0.9088 (mt) cc_final: 0.8775 (mt) REVERT: H 2195 ARG cc_start: 0.8610 (mpp80) cc_final: 0.8023 (mpp80) REVERT: H 2202 ASP cc_start: 0.9083 (t0) cc_final: 0.8647 (t0) REVERT: H 2205 GLN cc_start: 0.8743 (tt0) cc_final: 0.8229 (tt0) REVERT: H 2241 MET cc_start: 0.8961 (tmm) cc_final: 0.8710 (tmm) REVERT: H 2535 GLN cc_start: 0.8603 (pm20) cc_final: 0.8071 (pp30) REVERT: H 2607 PHE cc_start: 0.8591 (m-80) cc_final: 0.8367 (m-80) REVERT: H 2625 GLU cc_start: 0.9321 (mp0) cc_final: 0.9015 (mp0) REVERT: H 2864 PRO cc_start: 0.8912 (Cg_exo) cc_final: 0.8631 (Cg_endo) REVERT: H 2866 LEU cc_start: 0.9638 (tt) cc_final: 0.9423 (tt) REVERT: H 2879 PHE cc_start: 0.8926 (m-80) cc_final: 0.8518 (m-80) REVERT: H 2917 ASP cc_start: 0.8969 (m-30) cc_final: 0.8425 (p0) REVERT: H 2974 MET cc_start: 0.7203 (mmm) cc_final: 0.6474 (mmm) REVERT: H 3105 TYR cc_start: 0.8491 (t80) cc_final: 0.8104 (t80) REVERT: H 3151 GLU cc_start: 0.9413 (mp0) cc_final: 0.9188 (pm20) REVERT: H 3154 LYS cc_start: 0.9450 (mmtt) cc_final: 0.9203 (mmmt) REVERT: H 3164 TYR cc_start: 0.9151 (t80) cc_final: 0.8898 (t80) REVERT: H 3167 GLN cc_start: 0.9260 (mm110) cc_final: 0.8959 (mm-40) REVERT: H 3222 ILE cc_start: 0.8587 (mm) cc_final: 0.7435 (mm) REVERT: H 3337 HIS cc_start: 0.8662 (m-70) cc_final: 0.8126 (m90) REVERT: I 156 TYR cc_start: 0.9473 (m-80) cc_final: 0.9207 (m-80) REVERT: I 193 TYR cc_start: 0.9037 (m-80) cc_final: 0.8707 (m-80) REVERT: I 289 GLN cc_start: 0.9573 (tt0) cc_final: 0.9086 (tp40) REVERT: I 297 HIS cc_start: 0.4594 (p-80) cc_final: 0.4049 (p90) REVERT: I 298 LYS cc_start: 0.9256 (ptpp) cc_final: 0.8754 (mmtt) REVERT: I 341 PHE cc_start: 0.9080 (m-80) cc_final: 0.8300 (m-80) REVERT: I 376 LEU cc_start: 0.9474 (tp) cc_final: 0.9242 (pp) REVERT: I 441 LEU cc_start: 0.9538 (mt) cc_final: 0.8946 (mp) REVERT: I 442 TYR cc_start: 0.8880 (m-80) cc_final: 0.8181 (t80) REVERT: I 516 ILE cc_start: 0.9359 (mm) cc_final: 0.8986 (pt) REVERT: I 612 MET cc_start: 0.9437 (mmm) cc_final: 0.9147 (ttt) REVERT: J 63 ASP cc_start: 0.7832 (m-30) cc_final: 0.7075 (t0) REVERT: J 71 ARG cc_start: 0.9152 (mmp80) cc_final: 0.8563 (tpt170) REVERT: J 202 TYR cc_start: 0.9078 (m-80) cc_final: 0.8767 (m-80) REVERT: J 640 LEU cc_start: 0.9562 (mt) cc_final: 0.9302 (mt) REVERT: J 783 PHE cc_start: 0.7677 (t80) cc_final: 0.6833 (t80) REVERT: J 820 LEU cc_start: 0.8461 (mm) cc_final: 0.8177 (mm) REVERT: J 834 MET cc_start: 0.9500 (mpp) cc_final: 0.9102 (mpp) REVERT: J 1052 TYR cc_start: 0.9059 (t80) cc_final: 0.8817 (t80) REVERT: J 1085 ASP cc_start: 0.8375 (t0) cc_final: 0.8151 (t70) REVERT: J 1113 ARG cc_start: 0.8868 (mmm-85) cc_final: 0.7769 (mmm-85) REVERT: J 1145 GLU cc_start: 0.9073 (mt-10) cc_final: 0.8762 (mt-10) REVERT: K 2001 MET cc_start: 0.8992 (tmm) cc_final: 0.7819 (tmm) REVERT: K 2021 TYR cc_start: 0.8490 (t80) cc_final: 0.8099 (t80) REVERT: K 2044 ASP cc_start: 0.8733 (m-30) cc_final: 0.8374 (m-30) REVERT: K 2047 ASP cc_start: 0.9222 (t70) cc_final: 0.8942 (t70) REVERT: K 2060 ILE cc_start: 0.8872 (pt) cc_final: 0.8423 (mp) REVERT: K 2073 GLN cc_start: 0.9203 (tm-30) cc_final: 0.8787 (tm-30) REVERT: K 2091 GLN cc_start: 0.9603 (mm-40) cc_final: 0.9172 (mt0) REVERT: K 2095 ASP cc_start: 0.8509 (m-30) cc_final: 0.8301 (m-30) REVERT: K 2131 PHE cc_start: 0.8182 (m-80) cc_final: 0.7852 (m-80) REVERT: K 2133 PHE cc_start: 0.8779 (m-10) cc_final: 0.8519 (m-10) REVERT: K 2150 GLN cc_start: 0.9064 (mp10) cc_final: 0.8365 (mp10) REVERT: K 2151 LYS cc_start: 0.8379 (mtmm) cc_final: 0.7982 (mtmm) REVERT: K 2167 GLU cc_start: 0.8854 (pp20) cc_final: 0.8431 (pp20) REVERT: K 2202 ASP cc_start: 0.9249 (t0) cc_final: 0.8714 (t0) REVERT: K 2205 GLN cc_start: 0.8418 (tt0) cc_final: 0.7672 (tt0) REVERT: K 2241 MET cc_start: 0.8755 (tmm) cc_final: 0.8166 (tmm) REVERT: K 2535 GLN cc_start: 0.8782 (pm20) cc_final: 0.8229 (pp30) REVERT: K 2864 PRO cc_start: 0.9236 (Cg_exo) cc_final: 0.8924 (Cg_endo) REVERT: K 2873 VAL cc_start: 0.9645 (t) cc_final: 0.9439 (p) REVERT: K 2883 LEU cc_start: 0.9284 (mt) cc_final: 0.9025 (mt) REVERT: K 2887 LEU cc_start: 0.9445 (mm) cc_final: 0.9230 (mm) REVERT: K 2891 ASP cc_start: 0.8204 (t0) cc_final: 0.7511 (t0) REVERT: K 2912 ASP cc_start: 0.8040 (m-30) cc_final: 0.7590 (p0) REVERT: K 2917 ASP cc_start: 0.8857 (m-30) cc_final: 0.8316 (p0) REVERT: K 2970 MET cc_start: 0.6703 (mtt) cc_final: 0.6064 (mpp) REVERT: K 3018 LYS cc_start: 0.9172 (mmmm) cc_final: 0.8675 (tppt) REVERT: K 3141 ASN cc_start: 0.7905 (t0) cc_final: 0.7100 (t0) REVERT: K 3154 LYS cc_start: 0.9572 (mmtt) cc_final: 0.9284 (mmmt) REVERT: K 3161 GLU cc_start: 0.9553 (tm-30) cc_final: 0.9277 (tm-30) REVERT: K 3165 VAL cc_start: 0.9383 (t) cc_final: 0.9105 (t) REVERT: K 3203 PHE cc_start: 0.8521 (m-80) cc_final: 0.8314 (m-80) REVERT: K 3309 GLU cc_start: 0.8234 (tt0) cc_final: 0.7880 (tt0) REVERT: K 3337 HIS cc_start: 0.8854 (m-70) cc_final: 0.8376 (m90) REVERT: L 193 TYR cc_start: 0.9143 (m-80) cc_final: 0.8798 (m-80) REVERT: L 298 LYS cc_start: 0.9190 (ptpp) cc_final: 0.8859 (mmtt) REVERT: L 335 PHE cc_start: 0.8651 (m-80) cc_final: 0.8295 (m-80) REVERT: L 441 LEU cc_start: 0.9519 (mt) cc_final: 0.8924 (mp) REVERT: L 442 TYR cc_start: 0.8879 (m-80) cc_final: 0.8170 (t80) REVERT: L 516 ILE cc_start: 0.9355 (mm) cc_final: 0.8897 (pt) REVERT: L 612 MET cc_start: 0.8963 (tpt) cc_final: 0.8566 (tpt) REVERT: M 62 PHE cc_start: 0.8190 (t80) cc_final: 0.7888 (t80) REVERT: M 63 ASP cc_start: 0.7472 (m-30) cc_final: 0.6288 (t0) REVERT: M 71 ARG cc_start: 0.8962 (mmm-85) cc_final: 0.8363 (tpt170) REVERT: M 72 PHE cc_start: 0.9064 (t80) cc_final: 0.8841 (t80) REVERT: M 168 LYS cc_start: 0.9202 (mttm) cc_final: 0.8994 (tptt) REVERT: M 188 ARG cc_start: 0.7675 (tpm170) cc_final: 0.7450 (mmm160) REVERT: M 640 LEU cc_start: 0.9566 (mt) cc_final: 0.9212 (mt) REVERT: M 765 ILE cc_start: 0.9186 (mm) cc_final: 0.8940 (mm) REVERT: M 770 LEU cc_start: 0.9387 (mm) cc_final: 0.9114 (tt) REVERT: M 843 ASN cc_start: 0.7759 (t0) cc_final: 0.7164 (t0) REVERT: M 895 GLU cc_start: 0.9430 (tm-30) cc_final: 0.9186 (tm-30) REVERT: M 1041 ASN cc_start: 0.8891 (t0) cc_final: 0.8199 (t0) REVERT: M 1145 GLU cc_start: 0.9095 (mt-10) cc_final: 0.8784 (mt-10) REVERT: N 2001 MET cc_start: 0.9080 (tmm) cc_final: 0.8057 (tmm) REVERT: N 2021 TYR cc_start: 0.8110 (t80) cc_final: 0.7816 (t80) REVERT: N 2032 PHE cc_start: 0.8935 (m-80) cc_final: 0.8574 (m-80) REVERT: N 2039 ILE cc_start: 0.8921 (mm) cc_final: 0.8718 (mm) REVERT: N 2047 ASP cc_start: 0.9100 (t70) cc_final: 0.8873 (t70) REVERT: N 2060 ILE cc_start: 0.8824 (pt) cc_final: 0.8466 (mp) REVERT: N 2063 ARG cc_start: 0.8182 (ttp80) cc_final: 0.7903 (ttp80) REVERT: N 2095 ASP cc_start: 0.8555 (m-30) cc_final: 0.8306 (m-30) REVERT: N 2102 ARG cc_start: 0.7216 (mtt-85) cc_final: 0.6934 (mtt-85) REVERT: N 2111 GLN cc_start: 0.8939 (pp30) cc_final: 0.8712 (pp30) REVERT: N 2131 PHE cc_start: 0.7397 (m-80) cc_final: 0.7074 (m-80) REVERT: N 2141 GLN cc_start: 0.8630 (mt0) cc_final: 0.7854 (mt0) REVERT: N 2151 LYS cc_start: 0.8774 (mtmm) cc_final: 0.8381 (mtmm) REVERT: N 2157 LEU cc_start: 0.9355 (tp) cc_final: 0.9058 (tp) REVERT: N 2167 GLU cc_start: 0.8708 (pp20) cc_final: 0.8466 (pp20) REVERT: N 2202 ASP cc_start: 0.9066 (t0) cc_final: 0.8481 (t0) REVERT: N 2205 GLN cc_start: 0.8529 (tt0) cc_final: 0.7774 (tt0) REVERT: N 2241 MET cc_start: 0.8089 (tpt) cc_final: 0.7699 (tmm) REVERT: N 2300 MET cc_start: 0.5225 (ptp) cc_final: 0.5014 (ptp) REVERT: N 2607 PHE cc_start: 0.8958 (m-80) cc_final: 0.8355 (m-80) REVERT: N 2610 LEU cc_start: 0.9711 (tt) cc_final: 0.9365 (tt) REVERT: N 2638 LEU cc_start: 0.9461 (mt) cc_final: 0.9242 (mt) REVERT: N 2864 PRO cc_start: 0.9166 (Cg_exo) cc_final: 0.8770 (Cg_endo) REVERT: N 2879 PHE cc_start: 0.9129 (m-10) cc_final: 0.8880 (m-10) REVERT: N 2883 LEU cc_start: 0.9410 (mt) cc_final: 0.9126 (mt) REVERT: N 2887 LEU cc_start: 0.9305 (mm) cc_final: 0.8907 (mm) REVERT: N 2912 ASP cc_start: 0.8295 (m-30) cc_final: 0.8050 (p0) REVERT: N 2934 SER cc_start: 0.8599 (m) cc_final: 0.8331 (p) REVERT: N 2970 MET cc_start: 0.6775 (mtp) cc_final: 0.6222 (mpp) REVERT: N 3015 ASP cc_start: 0.9166 (m-30) cc_final: 0.8939 (m-30) REVERT: N 3082 ASP cc_start: 0.9001 (t70) cc_final: 0.8798 (t0) REVERT: N 3097 LEU cc_start: 0.9424 (mt) cc_final: 0.9205 (mt) REVERT: N 3129 LEU cc_start: 0.9208 (mt) cc_final: 0.8991 (mt) REVERT: N 3148 MET cc_start: 0.6498 (ttt) cc_final: 0.5791 (ttt) REVERT: N 3151 GLU cc_start: 0.9488 (mp0) cc_final: 0.8985 (pm20) REVERT: N 3161 GLU cc_start: 0.9539 (tm-30) cc_final: 0.9330 (tm-30) REVERT: N 3165 VAL cc_start: 0.9172 (t) cc_final: 0.8702 (t) REVERT: N 3168 ASN cc_start: 0.8463 (t0) cc_final: 0.7975 (t0) REVERT: N 3201 ILE cc_start: 0.9398 (mp) cc_final: 0.9077 (mp) REVERT: N 3309 GLU cc_start: 0.8440 (tt0) cc_final: 0.8211 (tt0) REVERT: N 3337 HIS cc_start: 0.8416 (m-70) cc_final: 0.7814 (m90) REVERT: O 156 TYR cc_start: 0.8350 (m-10) cc_final: 0.7646 (m-10) REVERT: O 193 TYR cc_start: 0.8910 (m-80) cc_final: 0.8651 (m-80) REVERT: O 197 ILE cc_start: 0.9359 (pt) cc_final: 0.9070 (tt) REVERT: O 289 GLN cc_start: 0.9526 (tt0) cc_final: 0.9057 (tp40) REVERT: O 297 HIS cc_start: 0.4812 (p-80) cc_final: 0.4367 (p90) REVERT: O 298 LYS cc_start: 0.9214 (ptpp) cc_final: 0.8703 (mmtt) REVERT: O 299 LEU cc_start: 0.9267 (tp) cc_final: 0.8270 (tp) REVERT: O 303 PHE cc_start: 0.8777 (p90) cc_final: 0.8528 (p90) REVERT: O 335 PHE cc_start: 0.8784 (m-80) cc_final: 0.8383 (m-80) REVERT: O 441 LEU cc_start: 0.9537 (mt) cc_final: 0.8894 (mp) REVERT: O 442 TYR cc_start: 0.8860 (m-80) cc_final: 0.8162 (t80) REVERT: O 516 ILE cc_start: 0.9452 (mm) cc_final: 0.9054 (pt) outliers start: 4 outliers final: 0 residues processed: 2556 average time/residue: 0.8326 time to fit residues: 3679.3020 Evaluate side-chains 2167 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2167 time to evaluate : 7.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 690 optimal weight: 40.0000 chunk 1111 optimal weight: 0.3980 chunk 678 optimal weight: 6.9990 chunk 527 optimal weight: 5.9990 chunk 772 optimal weight: 6.9990 chunk 1165 optimal weight: 7.9990 chunk 1072 optimal weight: 0.9990 chunk 928 optimal weight: 9.9990 chunk 96 optimal weight: 5.9990 chunk 716 optimal weight: 4.9990 chunk 569 optimal weight: 3.9990 overall best weight: 3.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 198 ASN A 212 ASN A 280 ASN ** A 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1041 ASN A1099 ASN A1158 GLN ** B2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2110 GLN ** B2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2839 GLN B2902 GLN ** B2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3281 ASN C 574 ASN D 198 ASN D 591 ASN ** D 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 787 GLN ** D 949 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 966 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN ** E2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2581 GLN E2626 GLN ** E2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2986 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3242 GLN ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 289 GLN F 566 GLN G 179 ASN G 198 ASN G 280 ASN ** G 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 966 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1057 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2626 GLN ** H2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3281 ASN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 188 GLN I 189 ASN ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 ASN J 271 GLN ** J 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 787 GLN ** J 949 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1041 ASN ** K2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2110 GLN ** K2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2626 GLN ** K2878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2902 GLN ** K2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3242 GLN ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3281 ASN ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 189 ASN ** L 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 ASN M 295 GLN ** M 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 787 GLN ** M 857 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 949 GLN N2110 GLN ** N2140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N2581 GLN N2839 GLN ** N2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N3281 ASN N3332 ASN ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7385 moved from start: 0.7334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.100 95965 Z= 0.328 Angle : 0.813 10.473 130000 Z= 0.420 Chirality : 0.046 0.356 14420 Planarity : 0.006 0.144 16865 Dihedral : 5.710 30.290 12800 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 19.03 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.84 % Favored : 90.84 % Rotamer: Outliers : 0.02 % Allowed : 0.46 % Favored : 99.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -1.62 (0.08), residues: 11720 helix: -0.13 (0.07), residues: 5345 sheet: -0.50 (0.18), residues: 765 loop : -2.14 (0.08), residues: 5610 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.003 TRP I 221 HIS 0.011 0.002 HIS O 476 PHE 0.046 0.002 PHE L 341 TYR 0.033 0.002 TYR M 939 ARG 0.045 0.001 ARG M1113 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23440 Ramachandran restraints generated. 11720 Oldfield, 0 Emsley, 11720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2485 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2483 time to evaluate : 8.251 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 63 ASP cc_start: 0.7617 (m-30) cc_final: 0.6476 (t0) REVERT: A 71 ARG cc_start: 0.9293 (mmp80) cc_final: 0.8563 (tpt170) REVERT: A 166 LEU cc_start: 0.9656 (mt) cc_final: 0.9449 (mm) REVERT: A 289 VAL cc_start: 0.9480 (t) cc_final: 0.9018 (p) REVERT: A 640 LEU cc_start: 0.9578 (mt) cc_final: 0.9213 (mt) REVERT: A 654 TRP cc_start: 0.8170 (p90) cc_final: 0.7702 (p90) REVERT: A 738 ARG cc_start: 0.5166 (mtm180) cc_final: 0.4920 (ptt-90) REVERT: A 767 MET cc_start: 0.9342 (mmm) cc_final: 0.8734 (mmm) REVERT: A 849 VAL cc_start: 0.7565 (t) cc_final: 0.7319 (t) REVERT: A 873 ASN cc_start: 0.8011 (m-40) cc_final: 0.7690 (m-40) REVERT: A 896 MET cc_start: 0.9666 (ttp) cc_final: 0.9233 (ptp) REVERT: A 1051 GLU cc_start: 0.9150 (mm-30) cc_final: 0.8781 (mm-30) REVERT: B 2021 TYR cc_start: 0.8876 (t80) cc_final: 0.8403 (t80) REVERT: B 2032 PHE cc_start: 0.8902 (m-80) cc_final: 0.8657 (m-80) REVERT: B 2039 ILE cc_start: 0.8924 (mm) cc_final: 0.8579 (mm) REVERT: B 2044 ASP cc_start: 0.8927 (m-30) cc_final: 0.8640 (m-30) REVERT: B 2047 ASP cc_start: 0.9333 (t70) cc_final: 0.9092 (t70) REVERT: B 2072 GLN cc_start: 0.9498 (pm20) cc_final: 0.9256 (pm20) REVERT: B 2073 GLN cc_start: 0.9452 (tm-30) cc_final: 0.9082 (tm-30) REVERT: B 2095 ASP cc_start: 0.8622 (m-30) cc_final: 0.8289 (m-30) REVERT: B 2133 PHE cc_start: 0.8784 (m-10) cc_final: 0.8501 (m-10) REVERT: B 2141 GLN cc_start: 0.8962 (mt0) cc_final: 0.8199 (mt0) REVERT: B 2150 GLN cc_start: 0.8875 (mp10) cc_final: 0.8276 (mp10) REVERT: B 2151 LYS cc_start: 0.8432 (mtmm) cc_final: 0.8162 (mtmm) REVERT: B 2165 ASN cc_start: 0.8950 (t0) cc_final: 0.8741 (t0) REVERT: B 2167 GLU cc_start: 0.8977 (pp20) cc_final: 0.8710 (pp20) REVERT: B 2202 ASP cc_start: 0.9092 (t0) cc_final: 0.8340 (t0) REVERT: B 2205 GLN cc_start: 0.8755 (tt0) cc_final: 0.8046 (tt0) REVERT: B 2210 SER cc_start: 0.9369 (m) cc_final: 0.9146 (p) REVERT: B 2237 ARG cc_start: 0.9012 (mmm-85) cc_final: 0.8754 (mmm-85) REVERT: B 2583 SER cc_start: 0.8784 (m) cc_final: 0.8451 (t) REVERT: B 2864 PRO cc_start: 0.9158 (Cg_exo) cc_final: 0.8896 (Cg_endo) REVERT: B 2874 GLU cc_start: 0.9172 (pp20) cc_final: 0.8594 (pp20) REVERT: B 2912 ASP cc_start: 0.8602 (m-30) cc_final: 0.8379 (p0) REVERT: B 3009 MET cc_start: 0.9130 (tmm) cc_final: 0.8815 (ppp) REVERT: B 3012 TYR cc_start: 0.8286 (t80) cc_final: 0.7945 (t80) REVERT: B 3013 GLN cc_start: 0.8873 (pm20) cc_final: 0.8527 (pm20) REVERT: B 3015 ASP cc_start: 0.9162 (m-30) cc_final: 0.8880 (m-30) REVERT: B 3094 TYR cc_start: 0.8567 (m-10) cc_final: 0.7931 (m-10) REVERT: B 3151 GLU cc_start: 0.9545 (mp0) cc_final: 0.9138 (mp0) REVERT: B 3161 GLU cc_start: 0.9588 (tm-30) cc_final: 0.9155 (tm-30) REVERT: B 3165 VAL cc_start: 0.9383 (t) cc_final: 0.9004 (t) REVERT: B 3167 GLN cc_start: 0.9122 (mm110) cc_final: 0.8849 (mm-40) REVERT: B 3337 HIS cc_start: 0.8915 (m-70) cc_final: 0.8539 (m90) REVERT: B 3339 LYS cc_start: 0.9496 (mptt) cc_final: 0.9265 (mmtm) REVERT: C 153 LEU cc_start: 0.9589 (mt) cc_final: 0.9293 (mt) REVERT: C 156 TYR cc_start: 0.9265 (m-80) cc_final: 0.9042 (m-80) REVERT: C 193 TYR cc_start: 0.9260 (m-80) cc_final: 0.8899 (m-80) REVERT: C 297 HIS cc_start: 0.5721 (p-80) cc_final: 0.5351 (p90) REVERT: C 298 LYS cc_start: 0.9328 (ptpp) cc_final: 0.8968 (mmtt) REVERT: C 335 PHE cc_start: 0.8502 (m-80) cc_final: 0.8270 (m-80) REVERT: C 340 MET cc_start: 0.9150 (tpp) cc_final: 0.8929 (tpp) REVERT: C 341 PHE cc_start: 0.9367 (m-80) cc_final: 0.8624 (m-80) REVERT: C 441 LEU cc_start: 0.9599 (mt) cc_final: 0.9358 (tp) REVERT: C 442 TYR cc_start: 0.8921 (m-80) cc_final: 0.8451 (t80) REVERT: C 601 TYR cc_start: 0.8199 (m-80) cc_final: 0.7514 (m-80) REVERT: D 71 ARG cc_start: 0.9142 (mmm160) cc_final: 0.8219 (tpt170) REVERT: D 72 PHE cc_start: 0.9223 (t80) cc_final: 0.9007 (t80) REVERT: D 75 ARG cc_start: 0.9002 (ptm160) cc_final: 0.8651 (ptp90) REVERT: D 88 PHE cc_start: 0.7779 (p90) cc_final: 0.7494 (p90) REVERT: D 168 LYS cc_start: 0.9387 (mttm) cc_final: 0.9185 (mptt) REVERT: D 202 TYR cc_start: 0.9304 (m-80) cc_final: 0.8863 (m-80) REVERT: D 222 TYR cc_start: 0.8746 (t80) cc_final: 0.8473 (t80) REVERT: D 640 LEU cc_start: 0.9563 (mt) cc_final: 0.9279 (mt) REVERT: D 654 TRP cc_start: 0.8258 (p90) cc_final: 0.7086 (p90) REVERT: D 767 MET cc_start: 0.9396 (mmm) cc_final: 0.8968 (mmm) REVERT: D 783 PHE cc_start: 0.8402 (t80) cc_final: 0.7357 (t80) REVERT: D 826 LEU cc_start: 0.8049 (tp) cc_final: 0.7614 (tp) REVERT: D 843 ASN cc_start: 0.7240 (t0) cc_final: 0.6942 (t0) REVERT: D 849 VAL cc_start: 0.7421 (t) cc_final: 0.7149 (t) REVERT: D 928 GLU cc_start: 0.9665 (pp20) cc_final: 0.9360 (pp20) REVERT: D 989 TYR cc_start: 0.8689 (m-80) cc_final: 0.8478 (m-10) REVERT: D 1052 TYR cc_start: 0.9216 (t80) cc_final: 0.8977 (t80) REVERT: D 1085 ASP cc_start: 0.8262 (t0) cc_final: 0.7972 (t0) REVERT: D 1121 LYS cc_start: 0.9070 (tptp) cc_final: 0.8744 (tptp) REVERT: D 1149 GLU cc_start: 0.7640 (tt0) cc_final: 0.7212 (tp30) REVERT: E 2001 MET cc_start: 0.9173 (tmm) cc_final: 0.8178 (tmm) REVERT: E 2021 TYR cc_start: 0.8421 (t80) cc_final: 0.8140 (t80) REVERT: E 2032 PHE cc_start: 0.8382 (m-80) cc_final: 0.8056 (m-80) REVERT: E 2039 ILE cc_start: 0.8886 (mm) cc_final: 0.8651 (mm) REVERT: E 2044 ASP cc_start: 0.8619 (m-30) cc_final: 0.8345 (m-30) REVERT: E 2047 ASP cc_start: 0.9257 (t0) cc_final: 0.8974 (t70) REVERT: E 2060 ILE cc_start: 0.8884 (pt) cc_final: 0.8561 (mp) REVERT: E 2072 GLN cc_start: 0.9565 (pm20) cc_final: 0.9339 (pm20) REVERT: E 2141 GLN cc_start: 0.8767 (mt0) cc_final: 0.8345 (mt0) REVERT: E 2150 GLN cc_start: 0.9056 (mp10) cc_final: 0.8500 (mp10) REVERT: E 2167 GLU cc_start: 0.9035 (pp20) cc_final: 0.8725 (pp20) REVERT: E 2202 ASP cc_start: 0.9177 (t0) cc_final: 0.8414 (t0) REVERT: E 2205 GLN cc_start: 0.8696 (tt0) cc_final: 0.8106 (tt0) REVERT: E 2237 ARG cc_start: 0.9059 (mmm-85) cc_final: 0.8618 (mmm-85) REVERT: E 2241 MET cc_start: 0.9020 (tmm) cc_final: 0.8765 (tmm) REVERT: E 2252 VAL cc_start: 0.9121 (t) cc_final: 0.8444 (t) REVERT: E 2625 GLU cc_start: 0.9393 (mp0) cc_final: 0.8903 (mp0) REVERT: E 2796 GLU cc_start: 0.9000 (mp0) cc_final: 0.8730 (pm20) REVERT: E 2856 LYS cc_start: 0.4451 (tppt) cc_final: 0.4202 (tppt) REVERT: E 2864 PRO cc_start: 0.9418 (Cg_exo) cc_final: 0.9077 (Cg_endo) REVERT: E 2912 ASP cc_start: 0.8579 (m-30) cc_final: 0.8054 (p0) REVERT: E 3015 ASP cc_start: 0.9189 (m-30) cc_final: 0.8961 (m-30) REVERT: E 3306 LEU cc_start: 0.9323 (mt) cc_final: 0.9100 (mm) REVERT: E 3337 HIS cc_start: 0.8833 (m-70) cc_final: 0.8295 (m90) REVERT: E 3339 LYS cc_start: 0.9361 (mmtp) cc_final: 0.9105 (mmtm) REVERT: F 140 MET cc_start: 0.7598 (mmm) cc_final: 0.7287 (mmt) REVERT: F 153 LEU cc_start: 0.9574 (mt) cc_final: 0.9042 (mt) REVERT: F 193 TYR cc_start: 0.9173 (m-80) cc_final: 0.8869 (m-80) REVERT: F 289 GLN cc_start: 0.9545 (tt0) cc_final: 0.8968 (tp-100) REVERT: F 297 HIS cc_start: 0.5458 (p-80) cc_final: 0.4593 (p90) REVERT: F 298 LYS cc_start: 0.9411 (ptpp) cc_final: 0.8816 (mmtt) REVERT: F 335 PHE cc_start: 0.8797 (m-80) cc_final: 0.8325 (m-80) REVERT: F 341 PHE cc_start: 0.9506 (m-80) cc_final: 0.8954 (m-80) REVERT: F 442 TYR cc_start: 0.8904 (m-80) cc_final: 0.8225 (t80) REVERT: F 612 MET cc_start: 0.8752 (tpt) cc_final: 0.8445 (tpt) REVERT: G 63 ASP cc_start: 0.7890 (m-30) cc_final: 0.6706 (t0) REVERT: G 71 ARG cc_start: 0.8570 (mtt180) cc_final: 0.7933 (tpt170) REVERT: G 212 ASN cc_start: 0.8198 (m110) cc_final: 0.7863 (m-40) REVERT: G 222 TYR cc_start: 0.8832 (t80) cc_final: 0.8374 (t80) REVERT: G 607 LEU cc_start: 0.9241 (mt) cc_final: 0.8898 (mt) REVERT: G 640 LEU cc_start: 0.9597 (mt) cc_final: 0.9291 (mt) REVERT: G 807 LEU cc_start: 0.9698 (pp) cc_final: 0.9314 (tp) REVERT: G 834 MET cc_start: 0.9539 (mpp) cc_final: 0.9211 (mpp) REVERT: G 843 ASN cc_start: 0.7947 (m110) cc_final: 0.7391 (t0) REVERT: G 849 VAL cc_start: 0.7581 (t) cc_final: 0.7350 (t) REVERT: G 867 TRP cc_start: 0.8525 (m-10) cc_final: 0.8218 (m-10) REVERT: G 873 ASN cc_start: 0.8163 (m-40) cc_final: 0.7617 (m-40) REVERT: G 895 GLU cc_start: 0.9504 (tm-30) cc_final: 0.9304 (tp30) REVERT: G 898 MET cc_start: 0.9607 (ppp) cc_final: 0.9165 (ppp) REVERT: G 925 ASN cc_start: 0.9595 (m-40) cc_final: 0.9255 (m110) REVERT: G 1085 ASP cc_start: 0.8429 (t0) cc_final: 0.8063 (t0) REVERT: G 1116 GLN cc_start: 0.9415 (mt0) cc_final: 0.9027 (mm-40) REVERT: G 1145 GLU cc_start: 0.9117 (mt-10) cc_final: 0.8844 (mt-10) REVERT: G 1149 GLU cc_start: 0.7903 (tt0) cc_final: 0.7345 (mm-30) REVERT: H 2001 MET cc_start: 0.9284 (tmm) cc_final: 0.8602 (tmm) REVERT: H 2024 GLN cc_start: 0.8416 (mm110) cc_final: 0.7963 (mm110) REVERT: H 2032 PHE cc_start: 0.8770 (m-80) cc_final: 0.8342 (m-80) REVERT: H 2044 ASP cc_start: 0.8630 (m-30) cc_final: 0.8368 (m-30) REVERT: H 2047 ASP cc_start: 0.9092 (t0) cc_final: 0.8790 (t70) REVERT: H 2060 ILE cc_start: 0.8952 (pt) cc_final: 0.8654 (mp) REVERT: H 2063 ARG cc_start: 0.8637 (ttp80) cc_final: 0.8040 (ttp80) REVERT: H 2095 ASP cc_start: 0.9012 (m-30) cc_final: 0.8435 (p0) REVERT: H 2118 ILE cc_start: 0.9178 (mm) cc_final: 0.8861 (mm) REVERT: H 2150 GLN cc_start: 0.8881 (mp10) cc_final: 0.8315 (mp10) REVERT: H 2167 GLU cc_start: 0.8870 (pp20) cc_final: 0.8665 (pp20) REVERT: H 2202 ASP cc_start: 0.9236 (t0) cc_final: 0.8581 (t0) REVERT: H 2205 GLN cc_start: 0.8797 (tt0) cc_final: 0.8242 (tt0) REVERT: H 2237 ARG cc_start: 0.8953 (mmm-85) cc_final: 0.8626 (mmm-85) REVERT: H 2535 GLN cc_start: 0.8721 (pm20) cc_final: 0.8132 (pp30) REVERT: H 2607 PHE cc_start: 0.9372 (m-80) cc_final: 0.9143 (m-80) REVERT: H 2625 GLU cc_start: 0.9455 (mp0) cc_final: 0.9106 (mp0) REVERT: H 2864 PRO cc_start: 0.9094 (Cg_exo) cc_final: 0.8262 (Cg_endo) REVERT: H 2866 LEU cc_start: 0.9627 (tt) cc_final: 0.9296 (tt) REVERT: H 2868 ARG cc_start: 0.9424 (mmp80) cc_final: 0.9090 (mmp80) REVERT: H 2870 LYS cc_start: 0.9267 (ptpp) cc_final: 0.9023 (pttt) REVERT: H 2874 GLU cc_start: 0.9074 (pp20) cc_final: 0.8828 (pp20) REVERT: H 2988 TYR cc_start: 0.9133 (m-10) cc_final: 0.8886 (m-10) REVERT: H 3105 TYR cc_start: 0.8574 (t80) cc_final: 0.8300 (t80) REVERT: H 3151 GLU cc_start: 0.9580 (mp0) cc_final: 0.9335 (mp0) REVERT: H 3154 LYS cc_start: 0.9401 (mmtt) cc_final: 0.9093 (mmmt) REVERT: H 3167 GLN cc_start: 0.9327 (mm110) cc_final: 0.8932 (mp10) REVERT: H 3305 PHE cc_start: 0.8669 (m-10) cc_final: 0.8452 (m-10) REVERT: H 3337 HIS cc_start: 0.8748 (m-70) cc_final: 0.8297 (m90) REVERT: I 156 TYR cc_start: 0.9490 (m-80) cc_final: 0.9282 (m-80) REVERT: I 193 TYR cc_start: 0.9018 (m-80) cc_final: 0.8791 (m-80) REVERT: I 289 GLN cc_start: 0.9580 (tt0) cc_final: 0.9095 (tp-100) REVERT: I 297 HIS cc_start: 0.4804 (p-80) cc_final: 0.4241 (p90) REVERT: I 298 LYS cc_start: 0.9222 (ptpp) cc_final: 0.8718 (mmtt) REVERT: I 301 LEU cc_start: 0.9212 (pt) cc_final: 0.8615 (pt) REVERT: I 341 PHE cc_start: 0.9189 (m-80) cc_final: 0.8502 (m-80) REVERT: I 376 LEU cc_start: 0.9419 (tp) cc_final: 0.9173 (pp) REVERT: I 438 HIS cc_start: 0.8975 (p-80) cc_final: 0.8752 (p90) REVERT: I 441 LEU cc_start: 0.9540 (mt) cc_final: 0.8919 (mt) REVERT: I 442 TYR cc_start: 0.8985 (m-80) cc_final: 0.8225 (t80) REVERT: I 516 ILE cc_start: 0.9460 (mm) cc_final: 0.9119 (pt) REVERT: I 612 MET cc_start: 0.9461 (mmm) cc_final: 0.9154 (ttt) REVERT: J 63 ASP cc_start: 0.7305 (m-30) cc_final: 0.6586 (t0) REVERT: J 71 ARG cc_start: 0.9222 (mmp80) cc_final: 0.8603 (tpt170) REVERT: J 72 PHE cc_start: 0.9147 (t80) cc_final: 0.8913 (t80) REVERT: J 88 PHE cc_start: 0.7927 (p90) cc_final: 0.7587 (p90) REVERT: J 166 LEU cc_start: 0.9549 (mt) cc_final: 0.9336 (mt) REVERT: J 202 TYR cc_start: 0.9231 (m-80) cc_final: 0.8813 (m-80) REVERT: J 222 TYR cc_start: 0.8969 (t80) cc_final: 0.8434 (t80) REVERT: J 289 VAL cc_start: 0.9446 (t) cc_final: 0.9239 (m) REVERT: J 640 LEU cc_start: 0.9598 (mt) cc_final: 0.9343 (mt) REVERT: J 820 LEU cc_start: 0.8591 (mm) cc_final: 0.8243 (mm) REVERT: J 834 MET cc_start: 0.9555 (mpp) cc_final: 0.9122 (mpp) REVERT: J 839 LYS cc_start: 0.9146 (mtmm) cc_final: 0.8907 (mttp) REVERT: J 1085 ASP cc_start: 0.8513 (t0) cc_final: 0.8221 (t70) REVERT: J 1113 ARG cc_start: 0.9025 (mmm-85) cc_final: 0.8146 (mmm-85) REVERT: J 1132 MET cc_start: 0.8935 (mtm) cc_final: 0.8581 (mtm) REVERT: J 1145 GLU cc_start: 0.9156 (mt-10) cc_final: 0.8868 (mt-10) REVERT: K 2001 MET cc_start: 0.9159 (tmm) cc_final: 0.8188 (tmm) REVERT: K 2021 TYR cc_start: 0.8570 (t80) cc_final: 0.8205 (t80) REVERT: K 2024 GLN cc_start: 0.8805 (mp10) cc_final: 0.8471 (mm-40) REVERT: K 2032 PHE cc_start: 0.8476 (m-80) cc_final: 0.7586 (m-80) REVERT: K 2039 ILE cc_start: 0.8817 (mm) cc_final: 0.8547 (mm) REVERT: K 2044 ASP cc_start: 0.8624 (m-30) cc_final: 0.8304 (m-30) REVERT: K 2045 LEU cc_start: 0.9063 (mt) cc_final: 0.8795 (mt) REVERT: K 2047 ASP cc_start: 0.9215 (t70) cc_final: 0.8930 (t70) REVERT: K 2063 ARG cc_start: 0.8442 (ttp80) cc_final: 0.8149 (ttp80) REVERT: K 2073 GLN cc_start: 0.9429 (tm-30) cc_final: 0.8967 (tm-30) REVERT: K 2091 GLN cc_start: 0.9660 (mm-40) cc_final: 0.9266 (mt0) REVERT: K 2095 ASP cc_start: 0.8742 (m-30) cc_final: 0.8535 (m-30) REVERT: K 2131 PHE cc_start: 0.8206 (m-80) cc_final: 0.7895 (m-80) REVERT: K 2157 LEU cc_start: 0.9367 (tp) cc_final: 0.9055 (tp) REVERT: K 2167 GLU cc_start: 0.9019 (pp20) cc_final: 0.8615 (pp20) REVERT: K 2202 ASP cc_start: 0.9239 (t0) cc_final: 0.8656 (t0) REVERT: K 2205 GLN cc_start: 0.8627 (tt0) cc_final: 0.7780 (tt0) REVERT: K 2240 MET cc_start: 0.8327 (tmm) cc_final: 0.8061 (tmm) REVERT: K 2241 MET cc_start: 0.9060 (tmm) cc_final: 0.8616 (tmm) REVERT: K 2630 ASP cc_start: 0.9114 (m-30) cc_final: 0.8875 (m-30) REVERT: K 2636 LYS cc_start: 0.9439 (tppp) cc_final: 0.9033 (tppt) REVERT: K 2701 ASN cc_start: 0.8878 (m110) cc_final: 0.8589 (m110) REVERT: K 2864 PRO cc_start: 0.9274 (Cg_exo) cc_final: 0.8969 (Cg_endo) REVERT: K 2873 VAL cc_start: 0.9743 (t) cc_final: 0.9524 (p) REVERT: K 2879 PHE cc_start: 0.9073 (m-10) cc_final: 0.8870 (m-10) REVERT: K 2883 LEU cc_start: 0.9415 (mt) cc_final: 0.9172 (mt) REVERT: K 2912 ASP cc_start: 0.8420 (m-30) cc_final: 0.8110 (p0) REVERT: K 2970 MET cc_start: 0.7425 (mtt) cc_final: 0.7150 (mtt) REVERT: K 3013 GLN cc_start: 0.9143 (pm20) cc_final: 0.8885 (pm20) REVERT: K 3129 LEU cc_start: 0.9115 (mt) cc_final: 0.8911 (mt) REVERT: K 3141 ASN cc_start: 0.7947 (t0) cc_final: 0.7249 (t0) REVERT: K 3154 LYS cc_start: 0.9657 (mmtt) cc_final: 0.9347 (mmmt) REVERT: K 3161 GLU cc_start: 0.9634 (tm-30) cc_final: 0.9296 (tm-30) REVERT: K 3165 VAL cc_start: 0.9411 (t) cc_final: 0.9096 (t) REVERT: K 3203 PHE cc_start: 0.8646 (m-80) cc_final: 0.8380 (m-80) REVERT: K 3309 GLU cc_start: 0.8628 (tt0) cc_final: 0.8358 (tt0) REVERT: K 3337 HIS cc_start: 0.8956 (m-70) cc_final: 0.8555 (m90) REVERT: K 3339 LYS cc_start: 0.9481 (mmtm) cc_final: 0.9251 (mmtm) REVERT: L 156 TYR cc_start: 0.9302 (m-80) cc_final: 0.9085 (m-80) REVERT: L 193 TYR cc_start: 0.9247 (m-80) cc_final: 0.9012 (m-80) REVERT: L 298 LYS cc_start: 0.9253 (ptpp) cc_final: 0.8891 (mmtt) REVERT: L 335 PHE cc_start: 0.8698 (m-80) cc_final: 0.8283 (m-80) REVERT: L 341 PHE cc_start: 0.9337 (m-80) cc_final: 0.8957 (m-80) REVERT: L 442 TYR cc_start: 0.8826 (m-80) cc_final: 0.8255 (t80) REVERT: L 516 ILE cc_start: 0.9442 (mm) cc_final: 0.9139 (mm) REVERT: L 612 MET cc_start: 0.9046 (tpt) cc_final: 0.8646 (tpt) REVERT: M 62 PHE cc_start: 0.8327 (t80) cc_final: 0.8092 (t80) REVERT: M 63 ASP cc_start: 0.7578 (m-30) cc_final: 0.6364 (t0) REVERT: M 71 ARG cc_start: 0.8949 (mmm-85) cc_final: 0.8390 (tpt170) REVERT: M 72 PHE cc_start: 0.9174 (t80) cc_final: 0.8937 (t80) REVERT: M 168 LYS cc_start: 0.9359 (mttm) cc_final: 0.9124 (mmtt) REVERT: M 188 ARG cc_start: 0.7775 (tpm170) cc_final: 0.7491 (mmm160) REVERT: M 279 TRP cc_start: 0.8080 (p90) cc_final: 0.7403 (p90) REVERT: M 611 LEU cc_start: 0.9581 (tt) cc_final: 0.9118 (tt) REVERT: M 640 LEU cc_start: 0.9634 (mt) cc_final: 0.9279 (mt) REVERT: M 765 ILE cc_start: 0.9243 (mm) cc_final: 0.9036 (mm) REVERT: M 766 LEU cc_start: 0.9465 (tt) cc_final: 0.8957 (tt) REVERT: M 767 MET cc_start: 0.9291 (mmm) cc_final: 0.9041 (mmm) REVERT: M 820 LEU cc_start: 0.8751 (mm) cc_final: 0.8459 (mm) REVERT: M 834 MET cc_start: 0.9521 (mpp) cc_final: 0.9214 (mpp) REVERT: M 879 MET cc_start: 0.9289 (pmm) cc_final: 0.9038 (pmm) REVERT: M 895 GLU cc_start: 0.9444 (tm-30) cc_final: 0.9213 (tm-30) REVERT: M 1121 LYS cc_start: 0.9046 (tptp) cc_final: 0.8813 (tptp) REVERT: M 1132 MET cc_start: 0.8680 (mtm) cc_final: 0.8419 (mtm) REVERT: N 2001 MET cc_start: 0.9208 (tmm) cc_final: 0.8260 (tmm) REVERT: N 2021 TYR cc_start: 0.8208 (t80) cc_final: 0.7967 (t80) REVERT: N 2032 PHE cc_start: 0.8786 (m-80) cc_final: 0.7964 (m-80) REVERT: N 2044 ASP cc_start: 0.8576 (m-30) cc_final: 0.8327 (m-30) REVERT: N 2047 ASP cc_start: 0.9114 (t70) cc_final: 0.8866 (t70) REVERT: N 2060 ILE cc_start: 0.9049 (pt) cc_final: 0.8769 (mp) REVERT: N 2063 ARG cc_start: 0.8470 (ttp80) cc_final: 0.8254 (ttp80) REVERT: N 2089 ASN cc_start: 0.7984 (p0) cc_final: 0.7444 (p0) REVERT: N 2091 GLN cc_start: 0.9355 (mm-40) cc_final: 0.9035 (tm-30) REVERT: N 2095 ASP cc_start: 0.8699 (m-30) cc_final: 0.7834 (m-30) REVERT: N 2102 ARG cc_start: 0.8124 (mtt-85) cc_final: 0.7745 (mtt-85) REVERT: N 2141 GLN cc_start: 0.8842 (mt0) cc_final: 0.8321 (mt0) REVERT: N 2150 GLN cc_start: 0.8712 (mp10) cc_final: 0.8167 (mp10) REVERT: N 2157 LEU cc_start: 0.9456 (tp) cc_final: 0.9250 (tp) REVERT: N 2167 GLU cc_start: 0.9014 (pp20) cc_final: 0.8564 (pp20) REVERT: N 2202 ASP cc_start: 0.9178 (t0) cc_final: 0.8620 (t0) REVERT: N 2205 GLN cc_start: 0.8574 (tt0) cc_final: 0.7879 (tt0) REVERT: N 2607 PHE cc_start: 0.9337 (m-80) cc_final: 0.9013 (m-80) REVERT: N 2630 ASP cc_start: 0.9248 (m-30) cc_final: 0.9044 (m-30) REVERT: N 2636 LYS cc_start: 0.9222 (tppt) cc_final: 0.8999 (tppt) REVERT: N 2864 PRO cc_start: 0.9206 (Cg_exo) cc_final: 0.8877 (Cg_endo) REVERT: N 2879 PHE cc_start: 0.9169 (m-10) cc_final: 0.8833 (m-10) REVERT: N 2883 LEU cc_start: 0.9472 (mt) cc_final: 0.9213 (mt) REVERT: N 2888 GLU cc_start: 0.8196 (mt-10) cc_final: 0.7881 (mt-10) REVERT: N 2912 ASP cc_start: 0.8466 (m-30) cc_final: 0.8159 (p0) REVERT: N 3006 GLU cc_start: 0.8270 (tp30) cc_final: 0.7822 (tp30) REVERT: N 3015 ASP cc_start: 0.9108 (m-30) cc_final: 0.8898 (m-30) REVERT: N 3082 ASP cc_start: 0.9019 (t70) cc_final: 0.8676 (t0) REVERT: N 3151 GLU cc_start: 0.9592 (mp0) cc_final: 0.9288 (mp0) REVERT: N 3165 VAL cc_start: 0.9349 (t) cc_final: 0.8903 (t) REVERT: N 3168 ASN cc_start: 0.8427 (t0) cc_final: 0.8041 (t0) REVERT: N 3337 HIS cc_start: 0.8603 (m-70) cc_final: 0.8115 (m90) REVERT: O 153 LEU cc_start: 0.9439 (mt) cc_final: 0.9204 (mt) REVERT: O 193 TYR cc_start: 0.9058 (m-80) cc_final: 0.8748 (m-80) REVERT: O 289 GLN cc_start: 0.9592 (tt0) cc_final: 0.9230 (tp40) REVERT: O 297 HIS cc_start: 0.4954 (p-80) cc_final: 0.4432 (p90) REVERT: O 298 LYS cc_start: 0.9262 (ptpp) cc_final: 0.8770 (mmtt) REVERT: O 299 LEU cc_start: 0.9275 (tp) cc_final: 0.8226 (tp) REVERT: O 303 PHE cc_start: 0.8963 (p90) cc_final: 0.8711 (p90) REVERT: O 335 PHE cc_start: 0.8820 (m-80) cc_final: 0.8539 (m-80) REVERT: O 441 LEU cc_start: 0.9542 (mt) cc_final: 0.9309 (tp) REVERT: O 442 TYR cc_start: 0.8868 (m-80) cc_final: 0.8314 (t80) REVERT: O 516 ILE cc_start: 0.9502 (mm) cc_final: 0.9228 (pt) REVERT: O 612 MET cc_start: 0.8996 (tpt) cc_final: 0.8691 (tpt) outliers start: 2 outliers final: 1 residues processed: 2483 average time/residue: 0.8473 time to fit residues: 3632.0609 Evaluate side-chains 2090 residues out of total 10290 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2089 time to evaluate : 8.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1170 random chunks: chunk 737 optimal weight: 1.9990 chunk 988 optimal weight: 0.7980 chunk 284 optimal weight: 2.9990 chunk 855 optimal weight: 0.9980 chunk 137 optimal weight: 2.9990 chunk 257 optimal weight: 2.9990 chunk 929 optimal weight: 20.0000 chunk 389 optimal weight: 2.9990 chunk 954 optimal weight: 0.6980 chunk 117 optimal weight: 0.7980 chunk 171 optimal weight: 2.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 212 ASN ** A 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 843 ASN A 873 ASN ** A1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1041 ASN B2010 GLN ** B2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2701 ASN ** B2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3281 ASN D 591 ASN D 848 ASN ** D1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1041 ASN D1158 GLN ** E2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2073 GLN ** E2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2581 GLN ** E3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3242 GLN ** E3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1057 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2963 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3281 ASN ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 188 GLN ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 591 ASN ** J 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 873 ASN J1041 ASN J1158 GLN ** K2010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2141 GLN ** K2640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3075 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3281 ASN ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 857 GLN M1041 ASN N2140 ASN ** N2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N2581 GLN ** N3215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N3245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N3281 ASN ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 189 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4180 r_free = 0.4180 target = 0.143087 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3702 r_free = 0.3702 target = 0.110861 restraints weight = 337424.491| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3748 r_free = 0.3748 target = 0.113307 restraints weight = 220484.589| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.115161 restraints weight = 158819.620| |-----------------------------------------------------------------------------| r_work (final): 0.3751 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7592 moved from start: 0.7478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 95965 Z= 0.184 Angle : 0.727 10.803 130000 Z= 0.370 Chirality : 0.044 0.316 14420 Planarity : 0.005 0.115 16865 Dihedral : 5.489 28.673 12800 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 14.15 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.11 % Favored : 91.57 % Rotamer: Outliers : 0.01 % Allowed : 0.35 % Favored : 99.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.13 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.08), residues: 11720 helix: 0.04 (0.07), residues: 5350 sheet: -0.55 (0.19), residues: 695 loop : -2.08 (0.08), residues: 5675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.082 0.003 TRP L 221 HIS 0.013 0.001 HIS O 437 PHE 0.053 0.002 PHE K2099 TYR 0.078 0.002 TYR J 162 ARG 0.020 0.001 ARG J 187 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47341.36 seconds wall clock time: 816 minutes 44.46 seconds (49004.46 seconds total)