Starting phenix.real_space_refine on Wed Feb 21 23:06:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bl4_16101/02_2024/8bl4_16101.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bl4_16101/02_2024/8bl4_16101.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bl4_16101/02_2024/8bl4_16101.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bl4_16101/02_2024/8bl4_16101.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bl4_16101/02_2024/8bl4_16101.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8bl4_16101/02_2024/8bl4_16101.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.010 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 384 5.16 5 C 60864 2.51 5 N 16848 2.21 5 O 18360 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "V TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 261": "OE1" <-> "OE2" Residue "V TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 377": "OE1" <-> "OE2" Residue "V PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 377": "OE1" <-> "OE2" Residue "J PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 149": "OE1" <-> "OE2" Residue "D TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 38": "OD1" <-> "OD2" Residue "d PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 261": "OE1" <-> "OE2" Residue "W TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 377": "OE1" <-> "OE2" Residue "W PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 377": "OE1" <-> "OE2" Residue "K PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 149": "OE1" <-> "OE2" Residue "E TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 38": "OD1" <-> "OD2" Residue "e PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 261": "OE1" <-> "OE2" Residue "X TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 377": "OE1" <-> "OE2" Residue "X PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 111": "NH1" <-> "NH2" Residue "L TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 377": "OE1" <-> "OE2" Residue "L PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 149": "OE1" <-> "OE2" Residue "F TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 38": "OD1" <-> "OD2" Residue "f PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 261": "OE1" <-> "OE2" Residue "S TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 377": "OE1" <-> "OE2" Residue "S PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 377": "OE1" <-> "OE2" Residue "G PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 149": "OE1" <-> "OE2" Residue "A TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 38": "OD1" <-> "OD2" Residue "a PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 261": "OE1" <-> "OE2" Residue "T TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 377": "OE1" <-> "OE2" Residue "T PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 144": "OE1" <-> "OE2" Residue "N TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 507": "NH1" <-> "NH2" Residue "n PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 377": "OE1" <-> "OE2" Residue "H PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 149": "OE1" <-> "OE2" Residue "B TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 38": "OD1" <-> "OD2" Residue "b PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 261": "OE1" <-> "OE2" Residue "U TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 377": "OE1" <-> "OE2" Residue "U PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 377": "OE1" <-> "OE2" Residue "I PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 149": "OE1" <-> "OE2" Residue "C TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 38": "OD1" <-> "OD2" Residue "c PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 96456 Number of models: 1 Model: "" Number of chains: 48 Chain: "V" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "v" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "P" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "p" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "J" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "j" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "D" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "d" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "W" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "w" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "Q" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "q" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "K" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "k" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "E" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "e" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "X" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "x" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "R" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "r" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "L" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "l" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "F" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "f" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "S" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "s" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "M" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "m" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "G" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "g" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "A" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "a" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "T" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "t" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "N" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "n" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "H" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "h" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "B" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "b" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "U" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "u" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "O" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "o" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "I" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "i" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Chain: "C" Number of atoms: 2867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2867 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 24, 'TRANS': 346} Chain breaks: 2 Chain: "c" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1152 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 5, 'TRANS': 143} Time building chain proxies: 35.89, per 1000 atoms: 0.37 Number of scatterers: 96456 At special positions: 0 Unit cell: (197.4, 197.4, 217, 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 384 16.00 O 18360 8.00 N 16848 7.00 C 60864 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: 26.89 Conformation dependent library (CDL) restraints added in 12.6 seconds 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 22704 Finding SS restraints... Secondary structure from input PDB file: 316 helices and 180 sheets defined 28.0% alpha, 17.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.69 Creating SS restraints... Processing helix chain 'V' and resid 53 through 62 Processing helix chain 'V' and resid 68 through 79 removed outlier: 4.476A pdb=" N HIS V 72 " --> pdb=" O TYR V 68 " (cutoff:3.500A) Processing helix chain 'V' and resid 254 through 256 No H-bonds generated for 'chain 'V' and resid 254 through 256' Processing helix chain 'V' and resid 270 through 274 Processing helix chain 'V' and resid 284 through 299 removed outlier: 4.834A pdb=" N GLY V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) Processing helix chain 'V' and resid 312 through 323 Processing helix chain 'V' and resid 355 through 369 Processing helix chain 'V' and resid 390 through 398 Processing helix chain 'V' and resid 424 through 428 removed outlier: 3.846A pdb=" N ARG V 428 " --> pdb=" O PRO V 425 " (cutoff:3.500A) Processing helix chain 'V' and resid 429 through 445 removed outlier: 3.555A pdb=" N ARG V 433 " --> pdb=" O TYR V 429 " (cutoff:3.500A) Processing helix chain 'V' and resid 456 through 476 removed outlier: 3.600A pdb=" N TRP V 460 " --> pdb=" O ASP V 456 " (cutoff:3.500A) Processing helix chain 'V' and resid 484 through 489 Processing helix chain 'v' and resid 76 through 87 Processing helix chain 'P' and resid 53 through 60 Processing helix chain 'P' and resid 68 through 79 removed outlier: 4.366A pdb=" N HIS P 72 " --> pdb=" O TYR P 68 " (cutoff:3.500A) Processing helix chain 'P' and resid 251 through 256 removed outlier: 3.643A pdb=" N GLY P 255 " --> pdb=" O GLY P 252 " (cutoff:3.500A) Processing helix chain 'P' and resid 269 through 273 Processing helix chain 'P' and resid 281 through 299 removed outlier: 4.230A pdb=" N VAL P 287 " --> pdb=" O ALA P 283 " (cutoff:3.500A) Processing helix chain 'P' and resid 312 through 323 Processing helix chain 'P' and resid 357 through 368 Processing helix chain 'P' and resid 390 through 398 Processing helix chain 'P' and resid 399 through 401 No H-bonds generated for 'chain 'P' and resid 399 through 401' Processing helix chain 'P' and resid 424 through 428 Processing helix chain 'P' and resid 429 through 446 Processing helix chain 'P' and resid 457 through 476 removed outlier: 3.567A pdb=" N ALA P 461 " --> pdb=" O HIS P 457 " (cutoff:3.500A) Processing helix chain 'P' and resid 484 through 488 Processing helix chain 'p' and resid 77 through 87 Processing helix chain 'J' and resid 53 through 62 removed outlier: 4.064A pdb=" N ALA J 59 " --> pdb=" O THR J 55 " (cutoff:3.500A) Processing helix chain 'J' and resid 69 through 74 Processing helix chain 'J' and resid 75 through 78 Processing helix chain 'J' and resid 252 through 257 Processing helix chain 'J' and resid 280 through 299 removed outlier: 3.906A pdb=" N VAL J 287 " --> pdb=" O ALA J 283 " (cutoff:3.500A) Processing helix chain 'J' and resid 312 through 323 removed outlier: 3.504A pdb=" N ILE J 316 " --> pdb=" O ASN J 312 " (cutoff:3.500A) Processing helix chain 'J' and resid 355 through 368 removed outlier: 4.188A pdb=" N TRP J 361 " --> pdb=" O VAL J 357 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA J 362 " --> pdb=" O ALA J 358 " (cutoff:3.500A) Processing helix chain 'J' and resid 390 through 398 removed outlier: 4.352A pdb=" N LEU J 396 " --> pdb=" O GLY J 392 " (cutoff:3.500A) Processing helix chain 'J' and resid 399 through 401 No H-bonds generated for 'chain 'J' and resid 399 through 401' Processing helix chain 'J' and resid 424 through 428 Processing helix chain 'J' and resid 429 through 447 Processing helix chain 'J' and resid 456 through 477 removed outlier: 4.272A pdb=" N ASN J 473 " --> pdb=" O ALA J 469 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLU J 474 " --> pdb=" O PHE J 470 " (cutoff:3.500A) Processing helix chain 'J' and resid 484 through 489 Processing helix chain 'j' and resid 76 through 87 Processing helix chain 'D' and resid 53 through 60 Processing helix chain 'D' and resid 69 through 81 Processing helix chain 'D' and resid 269 through 278 removed outlier: 3.512A pdb=" N ALA D 278 " --> pdb=" O TYR D 274 " (cutoff:3.500A) Processing helix chain 'D' and resid 281 through 299 removed outlier: 5.076A pdb=" N VAL D 287 " --> pdb=" O ALA D 283 " (cutoff:3.500A) Processing helix chain 'D' and resid 312 through 323 Processing helix chain 'D' and resid 357 through 368 removed outlier: 3.884A pdb=" N ARG D 363 " --> pdb=" O GLY D 359 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N SER D 366 " --> pdb=" O ALA D 362 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG D 368 " --> pdb=" O ASN D 364 " (cutoff:3.500A) Processing helix chain 'D' and resid 390 through 400 removed outlier: 4.188A pdb=" N ASP D 395 " --> pdb=" O GLY D 392 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ASN D 398 " --> pdb=" O ASP D 395 " (cutoff:3.500A) Proline residue: D 399 - end of helix Processing helix chain 'D' and resid 424 through 428 removed outlier: 3.955A pdb=" N ARG D 428 " --> pdb=" O PRO D 425 " (cutoff:3.500A) Processing helix chain 'D' and resid 429 through 447 removed outlier: 4.314A pdb=" N TYR D 435 " --> pdb=" O ASN D 431 " (cutoff:3.500A) Processing helix chain 'D' and resid 456 through 477 removed outlier: 3.614A pdb=" N TRP D 460 " --> pdb=" O ASP D 456 " (cutoff:3.500A) Processing helix chain 'D' and resid 484 through 489 Processing helix chain 'd' and resid 76 through 87 Processing helix chain 'W' and resid 53 through 62 Processing helix chain 'W' and resid 68 through 79 removed outlier: 4.475A pdb=" N HIS W 72 " --> pdb=" O TYR W 68 " (cutoff:3.500A) Processing helix chain 'W' and resid 254 through 256 No H-bonds generated for 'chain 'W' and resid 254 through 256' Processing helix chain 'W' and resid 270 through 274 Processing helix chain 'W' and resid 284 through 299 removed outlier: 4.834A pdb=" N GLY W 290 " --> pdb=" O ALA W 286 " (cutoff:3.500A) Processing helix chain 'W' and resid 312 through 323 Processing helix chain 'W' and resid 355 through 369 Processing helix chain 'W' and resid 390 through 398 Processing helix chain 'W' and resid 424 through 428 removed outlier: 3.846A pdb=" N ARG W 428 " --> pdb=" O PRO W 425 " (cutoff:3.500A) Processing helix chain 'W' and resid 429 through 445 removed outlier: 3.555A pdb=" N ARG W 433 " --> pdb=" O TYR W 429 " (cutoff:3.500A) Processing helix chain 'W' and resid 456 through 476 removed outlier: 3.600A pdb=" N TRP W 460 " --> pdb=" O ASP W 456 " (cutoff:3.500A) Processing helix chain 'W' and resid 484 through 489 Processing helix chain 'w' and resid 76 through 87 Processing helix chain 'Q' and resid 53 through 60 Processing helix chain 'Q' and resid 68 through 79 removed outlier: 4.366A pdb=" N HIS Q 72 " --> pdb=" O TYR Q 68 " (cutoff:3.500A) Processing helix chain 'Q' and resid 251 through 256 removed outlier: 3.643A pdb=" N GLY Q 255 " --> pdb=" O GLY Q 252 " (cutoff:3.500A) Processing helix chain 'Q' and resid 281 through 299 removed outlier: 4.229A pdb=" N VAL Q 287 " --> pdb=" O ALA Q 283 " (cutoff:3.500A) Processing helix chain 'Q' and resid 312 through 323 Processing helix chain 'Q' and resid 357 through 368 Processing helix chain 'Q' and resid 390 through 398 Processing helix chain 'Q' and resid 399 through 401 No H-bonds generated for 'chain 'Q' and resid 399 through 401' Processing helix chain 'Q' and resid 424 through 428 Processing helix chain 'Q' and resid 429 through 446 Processing helix chain 'Q' and resid 457 through 476 removed outlier: 3.565A pdb=" N ALA Q 461 " --> pdb=" O HIS Q 457 " (cutoff:3.500A) Processing helix chain 'Q' and resid 484 through 488 Processing helix chain 'q' and resid 77 through 87 Processing helix chain 'K' and resid 53 through 62 removed outlier: 4.064A pdb=" N ALA K 59 " --> pdb=" O THR K 55 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 74 Processing helix chain 'K' and resid 75 through 78 Processing helix chain 'K' and resid 252 through 257 Processing helix chain 'K' and resid 280 through 299 Processing helix chain 'K' and resid 312 through 323 removed outlier: 3.503A pdb=" N ILE K 316 " --> pdb=" O ASN K 312 " (cutoff:3.500A) Processing helix chain 'K' and resid 355 through 368 removed outlier: 4.187A pdb=" N TRP K 361 " --> pdb=" O VAL K 357 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA K 362 " --> pdb=" O ALA K 358 " (cutoff:3.500A) Processing helix chain 'K' and resid 390 through 398 removed outlier: 4.352A pdb=" N LEU K 396 " --> pdb=" O GLY K 392 " (cutoff:3.500A) Processing helix chain 'K' and resid 399 through 401 No H-bonds generated for 'chain 'K' and resid 399 through 401' Processing helix chain 'K' and resid 424 through 428 Processing helix chain 'K' and resid 429 through 447 Processing helix chain 'K' and resid 456 through 477 removed outlier: 4.272A pdb=" N ASN K 473 " --> pdb=" O ALA K 469 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLU K 474 " --> pdb=" O PHE K 470 " (cutoff:3.500A) Processing helix chain 'K' and resid 484 through 489 Processing helix chain 'k' and resid 76 through 87 Processing helix chain 'E' and resid 53 through 60 Processing helix chain 'E' and resid 69 through 81 Processing helix chain 'E' and resid 269 through 278 removed outlier: 3.511A pdb=" N ALA E 278 " --> pdb=" O TYR E 274 " (cutoff:3.500A) Processing helix chain 'E' and resid 281 through 299 removed outlier: 5.077A pdb=" N VAL E 287 " --> pdb=" O ALA E 283 " (cutoff:3.500A) Processing helix chain 'E' and resid 312 through 323 Processing helix chain 'E' and resid 357 through 368 removed outlier: 3.885A pdb=" N ARG E 363 " --> pdb=" O GLY E 359 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N SER E 366 " --> pdb=" O ALA E 362 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG E 368 " --> pdb=" O ASN E 364 " (cutoff:3.500A) Processing helix chain 'E' and resid 390 through 400 removed outlier: 4.187A pdb=" N ASP E 395 " --> pdb=" O GLY E 392 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ASN E 398 " --> pdb=" O ASP E 395 " (cutoff:3.500A) Proline residue: E 399 - end of helix Processing helix chain 'E' and resid 424 through 428 removed outlier: 3.956A pdb=" N ARG E 428 " --> pdb=" O PRO E 425 " (cutoff:3.500A) Processing helix chain 'E' and resid 429 through 447 removed outlier: 4.317A pdb=" N TYR E 435 " --> pdb=" O ASN E 431 " (cutoff:3.500A) Processing helix chain 'E' and resid 456 through 477 removed outlier: 3.613A pdb=" N TRP E 460 " --> pdb=" O ASP E 456 " (cutoff:3.500A) Processing helix chain 'E' and resid 484 through 489 Processing helix chain 'e' and resid 76 through 87 Processing helix chain 'X' and resid 53 through 62 Processing helix chain 'X' and resid 68 through 79 removed outlier: 4.476A pdb=" N HIS X 72 " --> pdb=" O TYR X 68 " (cutoff:3.500A) Processing helix chain 'X' and resid 254 through 256 No H-bonds generated for 'chain 'X' and resid 254 through 256' Processing helix chain 'X' and resid 270 through 274 Processing helix chain 'X' and resid 284 through 299 removed outlier: 4.834A pdb=" N GLY X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 312 through 323 Processing helix chain 'X' and resid 355 through 369 Processing helix chain 'X' and resid 390 through 398 Processing helix chain 'X' and resid 424 through 428 removed outlier: 3.846A pdb=" N ARG X 428 " --> pdb=" O PRO X 425 " (cutoff:3.500A) Processing helix chain 'X' and resid 429 through 445 removed outlier: 3.556A pdb=" N ARG X 433 " --> pdb=" O TYR X 429 " (cutoff:3.500A) Processing helix chain 'X' and resid 456 through 476 removed outlier: 3.601A pdb=" N TRP X 460 " --> pdb=" O ASP X 456 " (cutoff:3.500A) Processing helix chain 'X' and resid 484 through 489 Processing helix chain 'x' and resid 76 through 87 Processing helix chain 'R' and resid 53 through 60 Processing helix chain 'R' and resid 68 through 79 removed outlier: 4.367A pdb=" N HIS R 72 " --> pdb=" O TYR R 68 " (cutoff:3.500A) Processing helix chain 'R' and resid 251 through 256 removed outlier: 3.643A pdb=" N GLY R 255 " --> pdb=" O GLY R 252 " (cutoff:3.500A) Processing helix chain 'R' and resid 281 through 299 removed outlier: 4.230A pdb=" N VAL R 287 " --> pdb=" O ALA R 283 " (cutoff:3.500A) Processing helix chain 'R' and resid 312 through 323 Processing helix chain 'R' and resid 357 through 368 Processing helix chain 'R' and resid 390 through 398 Processing helix chain 'R' and resid 399 through 401 No H-bonds generated for 'chain 'R' and resid 399 through 401' Processing helix chain 'R' and resid 424 through 428 Processing helix chain 'R' and resid 429 through 446 Processing helix chain 'R' and resid 457 through 476 removed outlier: 3.561A pdb=" N ALA R 461 " --> pdb=" O HIS R 457 " (cutoff:3.500A) Processing helix chain 'R' and resid 484 through 488 Processing helix chain 'r' and resid 77 through 87 Processing helix chain 'L' and resid 53 through 62 removed outlier: 4.065A pdb=" N ALA L 59 " --> pdb=" O THR L 55 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 74 Processing helix chain 'L' and resid 75 through 78 Processing helix chain 'L' and resid 252 through 257 Processing helix chain 'L' and resid 280 through 299 removed outlier: 3.921A pdb=" N VAL L 287 " --> pdb=" O ALA L 283 " (cutoff:3.500A) Processing helix chain 'L' and resid 312 through 323 removed outlier: 3.503A pdb=" N ILE L 316 " --> pdb=" O ASN L 312 " (cutoff:3.500A) Processing helix chain 'L' and resid 355 through 368 removed outlier: 4.188A pdb=" N TRP L 361 " --> pdb=" O VAL L 357 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA L 362 " --> pdb=" O ALA L 358 " (cutoff:3.500A) Processing helix chain 'L' and resid 390 through 398 removed outlier: 4.351A pdb=" N LEU L 396 " --> pdb=" O GLY L 392 " (cutoff:3.500A) Processing helix chain 'L' and resid 399 through 401 No H-bonds generated for 'chain 'L' and resid 399 through 401' Processing helix chain 'L' and resid 424 through 428 Processing helix chain 'L' and resid 429 through 447 Processing helix chain 'L' and resid 456 through 477 removed outlier: 4.272A pdb=" N ASN L 473 " --> pdb=" O ALA L 469 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLU L 474 " --> pdb=" O PHE L 470 " (cutoff:3.500A) Processing helix chain 'L' and resid 484 through 489 Processing helix chain 'l' and resid 76 through 87 Processing helix chain 'F' and resid 53 through 60 Processing helix chain 'F' and resid 69 through 81 Processing helix chain 'F' and resid 269 through 278 removed outlier: 3.511A pdb=" N ALA F 278 " --> pdb=" O TYR F 274 " (cutoff:3.500A) Processing helix chain 'F' and resid 281 through 299 removed outlier: 5.077A pdb=" N VAL F 287 " --> pdb=" O ALA F 283 " (cutoff:3.500A) Processing helix chain 'F' and resid 312 through 323 Processing helix chain 'F' and resid 357 through 368 removed outlier: 3.884A pdb=" N ARG F 363 " --> pdb=" O GLY F 359 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N SER F 366 " --> pdb=" O ALA F 362 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG F 368 " --> pdb=" O ASN F 364 " (cutoff:3.500A) Processing helix chain 'F' and resid 390 through 400 removed outlier: 4.187A pdb=" N ASP F 395 " --> pdb=" O GLY F 392 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ASN F 398 " --> pdb=" O ASP F 395 " (cutoff:3.500A) Proline residue: F 399 - end of helix Processing helix chain 'F' and resid 424 through 428 removed outlier: 3.957A pdb=" N ARG F 428 " --> pdb=" O PRO F 425 " (cutoff:3.500A) Processing helix chain 'F' and resid 429 through 447 removed outlier: 4.316A pdb=" N TYR F 435 " --> pdb=" O ASN F 431 " (cutoff:3.500A) Processing helix chain 'F' and resid 456 through 477 removed outlier: 3.613A pdb=" N TRP F 460 " --> pdb=" O ASP F 456 " (cutoff:3.500A) Processing helix chain 'F' and resid 484 through 489 Processing helix chain 'f' and resid 76 through 87 Processing helix chain 'S' and resid 53 through 62 Processing helix chain 'S' and resid 68 through 79 removed outlier: 4.476A pdb=" N HIS S 72 " --> pdb=" O TYR S 68 " (cutoff:3.500A) Processing helix chain 'S' and resid 254 through 256 No H-bonds generated for 'chain 'S' and resid 254 through 256' Processing helix chain 'S' and resid 270 through 274 Processing helix chain 'S' and resid 284 through 299 removed outlier: 4.834A pdb=" N GLY S 290 " --> pdb=" O ALA S 286 " (cutoff:3.500A) Processing helix chain 'S' and resid 312 through 323 Processing helix chain 'S' and resid 355 through 369 Processing helix chain 'S' and resid 390 through 398 Processing helix chain 'S' and resid 424 through 428 removed outlier: 3.847A pdb=" N ARG S 428 " --> pdb=" O PRO S 425 " (cutoff:3.500A) Processing helix chain 'S' and resid 429 through 445 removed outlier: 3.556A pdb=" N ARG S 433 " --> pdb=" O TYR S 429 " (cutoff:3.500A) Processing helix chain 'S' and resid 456 through 476 removed outlier: 3.600A pdb=" N TRP S 460 " --> pdb=" O ASP S 456 " (cutoff:3.500A) Processing helix chain 'S' and resid 484 through 489 Processing helix chain 's' and resid 76 through 87 Processing helix chain 'M' and resid 53 through 60 Processing helix chain 'M' and resid 68 through 79 removed outlier: 4.366A pdb=" N HIS M 72 " --> pdb=" O TYR M 68 " (cutoff:3.500A) Processing helix chain 'M' and resid 251 through 256 removed outlier: 3.643A pdb=" N GLY M 255 " --> pdb=" O GLY M 252 " (cutoff:3.500A) Processing helix chain 'M' and resid 269 through 273 Processing helix chain 'M' and resid 281 through 299 removed outlier: 4.230A pdb=" N VAL M 287 " --> pdb=" O ALA M 283 " (cutoff:3.500A) Processing helix chain 'M' and resid 312 through 323 Processing helix chain 'M' and resid 357 through 368 Processing helix chain 'M' and resid 390 through 398 Processing helix chain 'M' and resid 399 through 401 No H-bonds generated for 'chain 'M' and resid 399 through 401' Processing helix chain 'M' and resid 424 through 428 Processing helix chain 'M' and resid 429 through 446 Processing helix chain 'M' and resid 457 through 476 removed outlier: 3.584A pdb=" N ALA M 461 " --> pdb=" O HIS M 457 " (cutoff:3.500A) Processing helix chain 'M' and resid 484 through 488 Processing helix chain 'm' and resid 77 through 87 Processing helix chain 'G' and resid 53 through 62 removed outlier: 4.065A pdb=" N ALA G 59 " --> pdb=" O THR G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 69 through 74 Processing helix chain 'G' and resid 75 through 78 Processing helix chain 'G' and resid 252 through 257 Processing helix chain 'G' and resid 280 through 299 Processing helix chain 'G' and resid 312 through 323 removed outlier: 3.504A pdb=" N ILE G 316 " --> pdb=" O ASN G 312 " (cutoff:3.500A) Processing helix chain 'G' and resid 355 through 368 removed outlier: 4.188A pdb=" N TRP G 361 " --> pdb=" O VAL G 357 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA G 362 " --> pdb=" O ALA G 358 " (cutoff:3.500A) Processing helix chain 'G' and resid 390 through 398 removed outlier: 4.352A pdb=" N LEU G 396 " --> pdb=" O GLY G 392 " (cutoff:3.500A) Processing helix chain 'G' and resid 399 through 401 No H-bonds generated for 'chain 'G' and resid 399 through 401' Processing helix chain 'G' and resid 424 through 428 Processing helix chain 'G' and resid 429 through 447 Processing helix chain 'G' and resid 456 through 477 removed outlier: 4.273A pdb=" N ASN G 473 " --> pdb=" O ALA G 469 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLU G 474 " --> pdb=" O PHE G 470 " (cutoff:3.500A) Processing helix chain 'G' and resid 484 through 489 Processing helix chain 'g' and resid 76 through 87 Processing helix chain 'A' and resid 53 through 60 Processing helix chain 'A' and resid 69 through 81 Processing helix chain 'A' and resid 269 through 278 removed outlier: 3.511A pdb=" N ALA A 278 " --> pdb=" O TYR A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 281 through 299 removed outlier: 5.077A pdb=" N VAL A 287 " --> pdb=" O ALA A 283 " (cutoff:3.500A) Processing helix chain 'A' and resid 312 through 323 Processing helix chain 'A' and resid 357 through 368 removed outlier: 3.884A pdb=" N ARG A 363 " --> pdb=" O GLY A 359 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N SER A 366 " --> pdb=" O ALA A 362 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG A 368 " --> pdb=" O ASN A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 390 through 400 removed outlier: 4.188A pdb=" N ASP A 395 " --> pdb=" O GLY A 392 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ASN A 398 " --> pdb=" O ASP A 395 " (cutoff:3.500A) Proline residue: A 399 - end of helix Processing helix chain 'A' and resid 424 through 428 removed outlier: 3.956A pdb=" N ARG A 428 " --> pdb=" O PRO A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 429 through 447 removed outlier: 4.319A pdb=" N TYR A 435 " --> pdb=" O ASN A 431 " (cutoff:3.500A) Processing helix chain 'A' and resid 456 through 477 removed outlier: 3.614A pdb=" N TRP A 460 " --> pdb=" O ASP A 456 " (cutoff:3.500A) Processing helix chain 'A' and resid 484 through 489 Processing helix chain 'a' and resid 76 through 87 Processing helix chain 'T' and resid 53 through 62 Processing helix chain 'T' and resid 68 through 79 removed outlier: 4.476A pdb=" N HIS T 72 " --> pdb=" O TYR T 68 " (cutoff:3.500A) Processing helix chain 'T' and resid 254 through 256 No H-bonds generated for 'chain 'T' and resid 254 through 256' Processing helix chain 'T' and resid 270 through 274 Processing helix chain 'T' and resid 284 through 299 removed outlier: 4.833A pdb=" N GLY T 290 " --> pdb=" O ALA T 286 " (cutoff:3.500A) Processing helix chain 'T' and resid 312 through 323 Processing helix chain 'T' and resid 355 through 369 Processing helix chain 'T' and resid 390 through 398 Processing helix chain 'T' and resid 424 through 428 removed outlier: 3.846A pdb=" N ARG T 428 " --> pdb=" O PRO T 425 " (cutoff:3.500A) Processing helix chain 'T' and resid 429 through 445 removed outlier: 3.555A pdb=" N ARG T 433 " --> pdb=" O TYR T 429 " (cutoff:3.500A) Processing helix chain 'T' and resid 456 through 476 removed outlier: 3.600A pdb=" N TRP T 460 " --> pdb=" O ASP T 456 " (cutoff:3.500A) Processing helix chain 'T' and resid 484 through 489 Processing helix chain 't' and resid 76 through 87 Processing helix chain 'N' and resid 53 through 60 Processing helix chain 'N' and resid 68 through 79 removed outlier: 4.366A pdb=" N HIS N 72 " --> pdb=" O TYR N 68 " (cutoff:3.500A) Processing helix chain 'N' and resid 251 through 256 removed outlier: 3.643A pdb=" N GLY N 255 " --> pdb=" O GLY N 252 " (cutoff:3.500A) Processing helix chain 'N' and resid 269 through 271 No H-bonds generated for 'chain 'N' and resid 269 through 271' Processing helix chain 'N' and resid 272 through 277 removed outlier: 4.670A pdb=" N ARG N 276 " --> pdb=" O ALA N 272 " (cutoff:3.500A) Processing helix chain 'N' and resid 281 through 299 removed outlier: 4.229A pdb=" N VAL N 287 " --> pdb=" O ALA N 283 " (cutoff:3.500A) Processing helix chain 'N' and resid 312 through 323 Processing helix chain 'N' and resid 357 through 368 Processing helix chain 'N' and resid 390 through 398 Processing helix chain 'N' and resid 399 through 401 No H-bonds generated for 'chain 'N' and resid 399 through 401' Processing helix chain 'N' and resid 424 through 428 Processing helix chain 'N' and resid 429 through 446 Processing helix chain 'N' and resid 457 through 476 removed outlier: 3.563A pdb=" N ALA N 461 " --> pdb=" O HIS N 457 " (cutoff:3.500A) Processing helix chain 'N' and resid 484 through 488 Processing helix chain 'n' and resid 77 through 87 Processing helix chain 'H' and resid 53 through 62 removed outlier: 4.064A pdb=" N ALA H 59 " --> pdb=" O THR H 55 " (cutoff:3.500A) Processing helix chain 'H' and resid 69 through 74 Processing helix chain 'H' and resid 75 through 78 Processing helix chain 'H' and resid 280 through 299 Processing helix chain 'H' and resid 312 through 323 removed outlier: 3.504A pdb=" N ILE H 316 " --> pdb=" O ASN H 312 " (cutoff:3.500A) Processing helix chain 'H' and resid 355 through 368 removed outlier: 4.188A pdb=" N TRP H 361 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA H 362 " --> pdb=" O ALA H 358 " (cutoff:3.500A) Processing helix chain 'H' and resid 390 through 398 removed outlier: 4.352A pdb=" N LEU H 396 " --> pdb=" O GLY H 392 " (cutoff:3.500A) Processing helix chain 'H' and resid 399 through 401 No H-bonds generated for 'chain 'H' and resid 399 through 401' Processing helix chain 'H' and resid 424 through 428 Processing helix chain 'H' and resid 429 through 447 Processing helix chain 'H' and resid 456 through 477 removed outlier: 4.272A pdb=" N ASN H 473 " --> pdb=" O ALA H 469 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLU H 474 " --> pdb=" O PHE H 470 " (cutoff:3.500A) Processing helix chain 'H' and resid 484 through 489 Processing helix chain 'h' and resid 76 through 87 Processing helix chain 'B' and resid 53 through 60 Processing helix chain 'B' and resid 69 through 80 removed outlier: 3.634A pdb=" N ASN B 80 " --> pdb=" O GLY B 76 " (cutoff:3.500A) Processing helix chain 'B' and resid 269 through 278 removed outlier: 3.511A pdb=" N ALA B 278 " --> pdb=" O TYR B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 281 through 299 removed outlier: 5.077A pdb=" N VAL B 287 " --> pdb=" O ALA B 283 " (cutoff:3.500A) Processing helix chain 'B' and resid 312 through 323 Processing helix chain 'B' and resid 357 through 368 removed outlier: 3.885A pdb=" N ARG B 363 " --> pdb=" O GLY B 359 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N SER B 366 " --> pdb=" O ALA B 362 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG B 368 " --> pdb=" O ASN B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 390 through 400 removed outlier: 4.187A pdb=" N ASP B 395 " --> pdb=" O GLY B 392 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ASN B 398 " --> pdb=" O ASP B 395 " (cutoff:3.500A) Proline residue: B 399 - end of helix Processing helix chain 'B' and resid 424 through 428 removed outlier: 3.956A pdb=" N ARG B 428 " --> pdb=" O PRO B 425 " (cutoff:3.500A) Processing helix chain 'B' and resid 429 through 447 removed outlier: 4.339A pdb=" N TYR B 435 " --> pdb=" O ASN B 431 " (cutoff:3.500A) Processing helix chain 'B' and resid 456 through 477 removed outlier: 3.614A pdb=" N TRP B 460 " --> pdb=" O ASP B 456 " (cutoff:3.500A) Processing helix chain 'B' and resid 484 through 489 Processing helix chain 'b' and resid 76 through 87 Processing helix chain 'U' and resid 53 through 62 Processing helix chain 'U' and resid 68 through 79 removed outlier: 4.476A pdb=" N HIS U 72 " --> pdb=" O TYR U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 254 through 256 No H-bonds generated for 'chain 'U' and resid 254 through 256' Processing helix chain 'U' and resid 270 through 274 Processing helix chain 'U' and resid 284 through 299 removed outlier: 4.835A pdb=" N GLY U 290 " --> pdb=" O ALA U 286 " (cutoff:3.500A) Processing helix chain 'U' and resid 312 through 323 Processing helix chain 'U' and resid 355 through 369 Processing helix chain 'U' and resid 390 through 398 Processing helix chain 'U' and resid 424 through 428 removed outlier: 3.846A pdb=" N ARG U 428 " --> pdb=" O PRO U 425 " (cutoff:3.500A) Processing helix chain 'U' and resid 429 through 445 removed outlier: 3.556A pdb=" N ARG U 433 " --> pdb=" O TYR U 429 " (cutoff:3.500A) Processing helix chain 'U' and resid 456 through 476 removed outlier: 3.600A pdb=" N TRP U 460 " --> pdb=" O ASP U 456 " (cutoff:3.500A) Processing helix chain 'U' and resid 484 through 489 Processing helix chain 'u' and resid 76 through 87 Processing helix chain 'O' and resid 53 through 60 Processing helix chain 'O' and resid 68 through 79 removed outlier: 4.367A pdb=" N HIS O 72 " --> pdb=" O TYR O 68 " (cutoff:3.500A) Processing helix chain 'O' and resid 251 through 256 removed outlier: 3.643A pdb=" N GLY O 255 " --> pdb=" O GLY O 252 " (cutoff:3.500A) Processing helix chain 'O' and resid 269 through 273 Processing helix chain 'O' and resid 281 through 299 removed outlier: 4.230A pdb=" N VAL O 287 " --> pdb=" O ALA O 283 " (cutoff:3.500A) Processing helix chain 'O' and resid 312 through 323 Processing helix chain 'O' and resid 357 through 368 Processing helix chain 'O' and resid 390 through 398 Processing helix chain 'O' and resid 399 through 401 No H-bonds generated for 'chain 'O' and resid 399 through 401' Processing helix chain 'O' and resid 424 through 428 Processing helix chain 'O' and resid 429 through 446 Processing helix chain 'O' and resid 457 through 476 removed outlier: 3.564A pdb=" N ALA O 461 " --> pdb=" O HIS O 457 " (cutoff:3.500A) Processing helix chain 'O' and resid 484 through 488 Processing helix chain 'o' and resid 77 through 87 Processing helix chain 'I' and resid 53 through 62 removed outlier: 4.065A pdb=" N ALA I 59 " --> pdb=" O THR I 55 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 74 Processing helix chain 'I' and resid 75 through 78 Processing helix chain 'I' and resid 252 through 257 Processing helix chain 'I' and resid 280 through 299 removed outlier: 3.910A pdb=" N VAL I 287 " --> pdb=" O ALA I 283 " (cutoff:3.500A) Processing helix chain 'I' and resid 312 through 323 removed outlier: 3.503A pdb=" N ILE I 316 " --> pdb=" O ASN I 312 " (cutoff:3.500A) Processing helix chain 'I' and resid 355 through 368 removed outlier: 4.187A pdb=" N TRP I 361 " --> pdb=" O VAL I 357 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA I 362 " --> pdb=" O ALA I 358 " (cutoff:3.500A) Processing helix chain 'I' and resid 390 through 398 removed outlier: 4.352A pdb=" N LEU I 396 " --> pdb=" O GLY I 392 " (cutoff:3.500A) Processing helix chain 'I' and resid 399 through 401 No H-bonds generated for 'chain 'I' and resid 399 through 401' Processing helix chain 'I' and resid 424 through 428 Processing helix chain 'I' and resid 429 through 447 Processing helix chain 'I' and resid 456 through 477 removed outlier: 4.273A pdb=" N ASN I 473 " --> pdb=" O ALA I 469 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLU I 474 " --> pdb=" O PHE I 470 " (cutoff:3.500A) Processing helix chain 'I' and resid 484 through 489 Processing helix chain 'i' and resid 76 through 87 Processing helix chain 'C' and resid 53 through 60 Processing helix chain 'C' and resid 69 through 81 Processing helix chain 'C' and resid 269 through 278 removed outlier: 3.510A pdb=" N ALA C 278 " --> pdb=" O TYR C 274 " (cutoff:3.500A) Processing helix chain 'C' and resid 281 through 299 removed outlier: 5.077A pdb=" N VAL C 287 " --> pdb=" O ALA C 283 " (cutoff:3.500A) Processing helix chain 'C' and resid 312 through 323 Processing helix chain 'C' and resid 357 through 368 removed outlier: 3.885A pdb=" N ARG C 363 " --> pdb=" O GLY C 359 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N SER C 366 " --> pdb=" O ALA C 362 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG C 368 " --> pdb=" O ASN C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 390 through 400 removed outlier: 4.187A pdb=" N ASP C 395 " --> pdb=" O GLY C 392 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N ASN C 398 " --> pdb=" O ASP C 395 " (cutoff:3.500A) Proline residue: C 399 - end of helix Processing helix chain 'C' and resid 424 through 428 removed outlier: 3.955A pdb=" N ARG C 428 " --> pdb=" O PRO C 425 " (cutoff:3.500A) Processing helix chain 'C' and resid 429 through 447 removed outlier: 4.319A pdb=" N TYR C 435 " --> pdb=" O ASN C 431 " (cutoff:3.500A) Processing helix chain 'C' and resid 456 through 477 removed outlier: 3.613A pdb=" N TRP C 460 " --> pdb=" O ASP C 456 " (cutoff:3.500A) Processing helix chain 'C' and resid 484 through 489 Processing helix chain 'c' and resid 76 through 87 Processing sheet with id=AA1, first strand: chain 'V' and resid 50 through 52 removed outlier: 6.358A pdb=" N ALA V 35 " --> pdb=" O ALA V 266 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N TYR V 334 " --> pdb=" O ILE V 305 " (cutoff:3.500A) removed outlier: 9.106A pdb=" N ASN V 403 " --> pdb=" O ALA V 331 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N LEU V 333 " --> pdb=" O ASN V 403 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'V' and resid 242 through 243 Processing sheet with id=AA3, first strand: chain 'V' and resid 346 through 351 removed outlier: 5.066A pdb=" N SER V 348 " --> pdb=" O SER V 340 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N SER V 340 " --> pdb=" O SER V 348 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N LEU V 350 " --> pdb=" O ILE V 338 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N ILE V 338 " --> pdb=" O LEU V 350 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LYS V 339 " --> pdb=" O VAL V 383 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'V' and resid 405 through 408 Processing sheet with id=AA5, first strand: chain 'V' and resid 490 through 492 Processing sheet with id=AA6, first strand: chain 'v' and resid 14 through 16 removed outlier: 3.834A pdb=" N ASN v 14 " --> pdb=" O THR v 98 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N ALA v 93 " --> pdb=" O ARG v 115 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ARG v 115 " --> pdb=" O ALA v 93 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE v 141 " --> pdb=" O SER v 120 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL v 122 " --> pdb=" O ILE v 139 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE v 139 " --> pdb=" O VAL v 122 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N VAL v 66 " --> pdb=" O LEU v 27 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N LEU v 27 " --> pdb=" O VAL v 66 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL v 68 " --> pdb=" O GLU v 25 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'v' and resid 147 through 148 Processing sheet with id=AA8, first strand: chain 'v' and resid 31 through 33 Processing sheet with id=AA9, first strand: chain 'w' and resid 14 through 16 removed outlier: 3.833A pdb=" N ASN w 14 " --> pdb=" O THR w 98 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ALA w 93 " --> pdb=" O ARG w 115 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ARG w 115 " --> pdb=" O ALA w 93 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE w 141 " --> pdb=" O SER w 120 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL w 122 " --> pdb=" O ILE w 139 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE w 139 " --> pdb=" O VAL w 122 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL w 142 " --> pdb=" O SER w 65 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N VAL w 66 " --> pdb=" O LEU w 27 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N LEU w 27 " --> pdb=" O VAL w 66 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL w 68 " --> pdb=" O GLU w 25 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'v' and resid 37 through 41 removed outlier: 7.136A pdb=" N GLN v 37 " --> pdb=" O THR v 55 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N THR v 55 " --> pdb=" O GLN v 37 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'v' and resid 127 through 128 removed outlier: 6.711A pdb=" N VAL u 68 " --> pdb=" O GLU u 25 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N LEU u 27 " --> pdb=" O VAL u 66 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N VAL u 66 " --> pdb=" O LEU u 27 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE u 139 " --> pdb=" O VAL u 122 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL u 122 " --> pdb=" O ILE u 139 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N ILE u 141 " --> pdb=" O SER u 120 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ARG u 115 " --> pdb=" O ALA u 93 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ALA u 93 " --> pdb=" O ARG u 115 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASN u 14 " --> pdb=" O THR u 98 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 't' and resid 31 through 33 Processing sheet with id=AB4, first strand: chain 'P' and resid 50 through 52 removed outlier: 3.582A pdb=" N MET P 264 " --> pdb=" O VAL P 33 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N VAL P 265 " --> pdb=" O ILE P 304 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ALA P 303 " --> pdb=" O ALA P 332 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'P' and resid 346 through 351 removed outlier: 4.293A pdb=" N SER P 348 " --> pdb=" O SER P 340 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N SER P 340 " --> pdb=" O SER P 348 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU P 350 " --> pdb=" O ILE P 338 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE P 338 " --> pdb=" O LEU P 350 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'P' and resid 405 through 408 Processing sheet with id=AB7, first strand: chain 'P' and resid 490 through 492 Processing sheet with id=AB8, first strand: chain 'p' and resid 12 through 16 removed outlier: 4.274A pdb=" N ALA p 12 " --> pdb=" O ILE p 100 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE p 100 " --> pdb=" O ALA p 12 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS p 95 " --> pdb=" O ASN p 113 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL p 109 " --> pdb=" O ILE p 99 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'q' and resid 127 through 128 removed outlier: 3.940A pdb=" N TYR p 26 " --> pdb=" O VAL p 68 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR p 138 " --> pdb=" O GLU p 69 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ILE p 139 " --> pdb=" O VAL p 122 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL p 122 " --> pdb=" O ILE p 139 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ILE p 141 " --> pdb=" O SER p 120 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N SER p 120 " --> pdb=" O GLN o 34 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLY o 59 " --> pdb=" O ILE o 35 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'p' and resid 59 through 60 removed outlier: 3.828A pdb=" N GLY p 59 " --> pdb=" O ILE p 35 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N SER q 120 " --> pdb=" O GLN p 34 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N ILE q 141 " --> pdb=" O SER q 120 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N VAL q 122 " --> pdb=" O ILE q 139 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ILE q 139 " --> pdb=" O VAL q 122 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR q 138 " --> pdb=" O GLU q 69 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR q 26 " --> pdb=" O VAL q 68 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'p' and resid 39 through 42 Processing sheet with id=AC3, first strand: chain 'p' and resid 127 through 128 removed outlier: 3.941A pdb=" N TYR o 26 " --> pdb=" O VAL o 68 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR o 138 " --> pdb=" O GLU o 69 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ILE o 139 " --> pdb=" O VAL o 122 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL o 122 " --> pdb=" O ILE o 139 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N ILE o 141 " --> pdb=" O SER o 120 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N SER o 120 " --> pdb=" O GLN n 34 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLY n 59 " --> pdb=" O ILE n 35 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'J' and resid 50 through 52 removed outlier: 6.483A pdb=" N ALA J 35 " --> pdb=" O ALA J 266 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'J' and resid 346 through 351 removed outlier: 4.324A pdb=" N SER J 348 " --> pdb=" O SER J 340 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N SER J 340 " --> pdb=" O SER J 348 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N LEU J 350 " --> pdb=" O ILE J 338 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N ILE J 338 " --> pdb=" O LEU J 350 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 377 through 378 Processing sheet with id=AC7, first strand: chain 'J' and resid 490 through 492 Processing sheet with id=AC8, first strand: chain 'j' and resid 14 through 16 removed outlier: 3.556A pdb=" N VAL j 109 " --> pdb=" O ILE j 99 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'k' and resid 127 through 128 removed outlier: 3.634A pdb=" N VAL j 142 " --> pdb=" O SER j 65 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ILE j 139 " --> pdb=" O VAL j 122 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL j 122 " --> pdb=" O ILE j 139 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N ILE j 141 " --> pdb=" O SER j 120 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'j' and resid 31 through 33 removed outlier: 6.598A pdb=" N ILE k 141 " --> pdb=" O SER k 120 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL k 122 " --> pdb=" O ILE k 139 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ILE k 139 " --> pdb=" O VAL k 122 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL k 142 " --> pdb=" O SER k 65 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'j' and resid 39 through 41 Processing sheet with id=AD3, first strand: chain 'j' and resid 127 through 128 removed outlier: 3.632A pdb=" N VAL i 142 " --> pdb=" O SER i 65 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ILE i 139 " --> pdb=" O VAL i 122 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL i 122 " --> pdb=" O ILE i 139 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N ILE i 141 " --> pdb=" O SER i 120 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 50 through 52 removed outlier: 3.617A pdb=" N ALA D 34 " --> pdb=" O ALA D 84 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N MET D 264 " --> pdb=" O VAL D 33 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N VAL D 265 " --> pdb=" O ILE D 304 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR D 334 " --> pdb=" O ILE D 305 " (cutoff:3.500A) removed outlier: 9.079A pdb=" N ASN D 403 " --> pdb=" O ALA D 331 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N LEU D 333 " --> pdb=" O ASN D 403 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 242 through 243 removed outlier: 3.561A pdb=" N TYR D 243 " --> pdb=" O THR D 251 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 346 through 351 removed outlier: 4.911A pdb=" N GLN D 347 " --> pdb=" O ASP D 342 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N ASP D 342 " --> pdb=" O GLN D 347 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 377 through 378 removed outlier: 4.381A pdb=" N GLU D 377 " --> pdb=" O VAL D 415 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 490 through 492 Processing sheet with id=AD9, first strand: chain 'd' and resid 12 through 16 removed outlier: 4.300A pdb=" N ALA d 12 " --> pdb=" O ILE d 100 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE d 100 " --> pdb=" O ALA d 12 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG d 115 " --> pdb=" O ALA d 93 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL d 109 " --> pdb=" O ILE d 99 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ILE d 141 " --> pdb=" O SER d 120 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL d 122 " --> pdb=" O ILE d 139 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ILE d 139 " --> pdb=" O VAL d 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR d 138 " --> pdb=" O GLU d 69 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP d 63 " --> pdb=" O GLU d 144 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N VAL d 66 " --> pdb=" O LEU d 27 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N LEU d 27 " --> pdb=" O VAL d 66 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL d 68 " --> pdb=" O GLU d 25 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'd' and resid 147 through 148 Processing sheet with id=AE2, first strand: chain 'd' and resid 31 through 33 Processing sheet with id=AE3, first strand: chain 'e' and resid 12 through 16 removed outlier: 4.299A pdb=" N ALA e 12 " --> pdb=" O ILE e 100 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE e 100 " --> pdb=" O ALA e 12 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ARG e 115 " --> pdb=" O ALA e 93 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL e 109 " --> pdb=" O ILE e 99 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ILE e 141 " --> pdb=" O SER e 120 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL e 122 " --> pdb=" O ILE e 139 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ILE e 139 " --> pdb=" O VAL e 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR e 138 " --> pdb=" O GLU e 69 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASP e 63 " --> pdb=" O GLU e 144 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N VAL e 66 " --> pdb=" O LEU e 27 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N LEU e 27 " --> pdb=" O VAL e 66 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL e 68 " --> pdb=" O GLU e 25 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'd' and resid 37 through 41 removed outlier: 7.425A pdb=" N GLN d 37 " --> pdb=" O THR d 55 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N THR d 55 " --> pdb=" O GLN d 37 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'd' and resid 127 through 128 removed outlier: 6.760A pdb=" N VAL c 68 " --> pdb=" O GLU c 25 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU c 27 " --> pdb=" O VAL c 66 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N VAL c 66 " --> pdb=" O LEU c 27 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASP c 63 " --> pdb=" O GLU c 144 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR c 138 " --> pdb=" O GLU c 69 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N ILE c 139 " --> pdb=" O VAL c 122 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL c 122 " --> pdb=" O ILE c 139 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ILE c 141 " --> pdb=" O SER c 120 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'W' and resid 50 through 52 removed outlier: 6.359A pdb=" N ALA W 35 " --> pdb=" O ALA W 266 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N TYR W 334 " --> pdb=" O ILE W 305 " (cutoff:3.500A) removed outlier: 9.104A pdb=" N ASN W 403 " --> pdb=" O ALA W 331 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N LEU W 333 " --> pdb=" O ASN W 403 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'W' and resid 242 through 243 Processing sheet with id=AE8, first strand: chain 'W' and resid 346 through 351 removed outlier: 5.066A pdb=" N SER W 348 " --> pdb=" O SER W 340 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N SER W 340 " --> pdb=" O SER W 348 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N LEU W 350 " --> pdb=" O ILE W 338 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N ILE W 338 " --> pdb=" O LEU W 350 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N LYS W 339 " --> pdb=" O VAL W 383 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'W' and resid 405 through 408 Processing sheet with id=AF1, first strand: chain 'W' and resid 490 through 492 Processing sheet with id=AF2, first strand: chain 'w' and resid 31 through 33 Processing sheet with id=AF3, first strand: chain 'x' and resid 14 through 16 removed outlier: 3.833A pdb=" N ASN x 14 " --> pdb=" O THR x 98 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N ALA x 93 " --> pdb=" O ARG x 115 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ARG x 115 " --> pdb=" O ALA x 93 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE x 141 " --> pdb=" O SER x 120 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL x 122 " --> pdb=" O ILE x 139 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE x 139 " --> pdb=" O VAL x 122 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N VAL x 66 " --> pdb=" O LEU x 27 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N LEU x 27 " --> pdb=" O VAL x 66 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL x 68 " --> pdb=" O GLU x 25 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'w' and resid 37 through 41 removed outlier: 7.135A pdb=" N GLN w 37 " --> pdb=" O THR w 55 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N THR w 55 " --> pdb=" O GLN w 37 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 50 through 52 removed outlier: 3.583A pdb=" N MET Q 264 " --> pdb=" O VAL Q 33 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N VAL Q 265 " --> pdb=" O ILE Q 304 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ALA Q 303 " --> pdb=" O ALA Q 332 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 346 through 351 removed outlier: 4.293A pdb=" N SER Q 348 " --> pdb=" O SER Q 340 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER Q 340 " --> pdb=" O SER Q 348 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N LEU Q 350 " --> pdb=" O ILE Q 338 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE Q 338 " --> pdb=" O LEU Q 350 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'Q' and resid 405 through 408 Processing sheet with id=AF8, first strand: chain 'Q' and resid 490 through 492 Processing sheet with id=AF9, first strand: chain 'q' and resid 12 through 16 removed outlier: 4.274A pdb=" N ALA q 12 " --> pdb=" O ILE q 100 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE q 100 " --> pdb=" O ALA q 12 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS q 95 " --> pdb=" O ASN q 113 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL q 109 " --> pdb=" O ILE q 99 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'q' and resid 59 through 60 removed outlier: 3.804A pdb=" N GLY q 59 " --> pdb=" O ILE q 35 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N SER r 120 " --> pdb=" O GLN q 34 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N ILE r 141 " --> pdb=" O SER r 120 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N VAL r 122 " --> pdb=" O ILE r 139 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ILE r 139 " --> pdb=" O VAL r 122 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR r 138 " --> pdb=" O GLU r 69 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR r 26 " --> pdb=" O VAL r 68 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'q' and resid 39 through 42 Processing sheet with id=AG3, first strand: chain 'K' and resid 50 through 52 removed outlier: 6.484A pdb=" N ALA K 35 " --> pdb=" O ALA K 266 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'K' and resid 346 through 351 removed outlier: 4.324A pdb=" N SER K 348 " --> pdb=" O SER K 340 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N SER K 340 " --> pdb=" O SER K 348 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU K 350 " --> pdb=" O ILE K 338 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N ILE K 338 " --> pdb=" O LEU K 350 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'K' and resid 377 through 378 Processing sheet with id=AG6, first strand: chain 'K' and resid 490 through 492 Processing sheet with id=AG7, first strand: chain 'k' and resid 14 through 16 removed outlier: 3.556A pdb=" N VAL k 109 " --> pdb=" O ILE k 99 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'k' and resid 31 through 33 removed outlier: 6.599A pdb=" N ILE l 141 " --> pdb=" O SER l 120 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL l 122 " --> pdb=" O ILE l 139 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ILE l 139 " --> pdb=" O VAL l 122 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL l 142 " --> pdb=" O SER l 65 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'k' and resid 39 through 41 Processing sheet with id=AH1, first strand: chain 'E' and resid 50 through 52 removed outlier: 3.617A pdb=" N ALA E 34 " --> pdb=" O ALA E 84 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N MET E 264 " --> pdb=" O VAL E 33 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N VAL E 265 " --> pdb=" O ILE E 304 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR E 334 " --> pdb=" O ILE E 305 " (cutoff:3.500A) removed outlier: 9.079A pdb=" N ASN E 403 " --> pdb=" O ALA E 331 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N LEU E 333 " --> pdb=" O ASN E 403 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'E' and resid 242 through 243 removed outlier: 3.561A pdb=" N TYR E 243 " --> pdb=" O THR E 251 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'E' and resid 346 through 351 removed outlier: 4.906A pdb=" N GLN E 347 " --> pdb=" O ASP E 342 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ASP E 342 " --> pdb=" O GLN E 347 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'E' and resid 377 through 378 removed outlier: 4.380A pdb=" N GLU E 377 " --> pdb=" O VAL E 415 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'E' and resid 490 through 492 Processing sheet with id=AH6, first strand: chain 'e' and resid 31 through 33 Processing sheet with id=AH7, first strand: chain 'f' and resid 12 through 16 removed outlier: 4.300A pdb=" N ALA f 12 " --> pdb=" O ILE f 100 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE f 100 " --> pdb=" O ALA f 12 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARG f 115 " --> pdb=" O ALA f 93 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL f 109 " --> pdb=" O ILE f 99 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ILE f 141 " --> pdb=" O SER f 120 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL f 122 " --> pdb=" O ILE f 139 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ILE f 139 " --> pdb=" O VAL f 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR f 138 " --> pdb=" O GLU f 69 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ASP f 63 " --> pdb=" O GLU f 144 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N VAL f 66 " --> pdb=" O LEU f 27 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU f 27 " --> pdb=" O VAL f 66 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL f 68 " --> pdb=" O GLU f 25 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'e' and resid 37 through 41 removed outlier: 7.424A pdb=" N GLN e 37 " --> pdb=" O THR e 55 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N THR e 55 " --> pdb=" O GLN e 37 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'X' and resid 50 through 52 removed outlier: 6.358A pdb=" N ALA X 35 " --> pdb=" O ALA X 266 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N TYR X 334 " --> pdb=" O ILE X 305 " (cutoff:3.500A) removed outlier: 9.105A pdb=" N ASN X 403 " --> pdb=" O ALA X 331 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N LEU X 333 " --> pdb=" O ASN X 403 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'X' and resid 242 through 243 Processing sheet with id=AI2, first strand: chain 'X' and resid 346 through 351 removed outlier: 5.065A pdb=" N SER X 348 " --> pdb=" O SER X 340 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N SER X 340 " --> pdb=" O SER X 348 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N LEU X 350 " --> pdb=" O ILE X 338 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N ILE X 338 " --> pdb=" O LEU X 350 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N LYS X 339 " --> pdb=" O VAL X 383 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'X' and resid 405 through 408 Processing sheet with id=AI4, first strand: chain 'X' and resid 490 through 492 Processing sheet with id=AI5, first strand: chain 'x' and resid 31 through 33 Processing sheet with id=AI6, first strand: chain 's' and resid 14 through 16 removed outlier: 3.834A pdb=" N ASN s 14 " --> pdb=" O THR s 98 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N ALA s 93 " --> pdb=" O ARG s 115 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ARG s 115 " --> pdb=" O ALA s 93 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE s 141 " --> pdb=" O SER s 120 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL s 122 " --> pdb=" O ILE s 139 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE s 139 " --> pdb=" O VAL s 122 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL s 66 " --> pdb=" O LEU s 27 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N LEU s 27 " --> pdb=" O VAL s 66 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL s 68 " --> pdb=" O GLU s 25 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'x' and resid 37 through 41 removed outlier: 7.136A pdb=" N GLN x 37 " --> pdb=" O THR x 55 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N THR x 55 " --> pdb=" O GLN x 37 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'R' and resid 50 through 52 removed outlier: 3.582A pdb=" N MET R 264 " --> pdb=" O VAL R 33 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N VAL R 265 " --> pdb=" O ILE R 304 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ALA R 303 " --> pdb=" O ALA R 332 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'R' and resid 346 through 351 removed outlier: 4.294A pdb=" N SER R 348 " --> pdb=" O SER R 340 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER R 340 " --> pdb=" O SER R 348 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU R 350 " --> pdb=" O ILE R 338 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ILE R 338 " --> pdb=" O LEU R 350 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'R' and resid 405 through 408 Processing sheet with id=AJ2, first strand: chain 'R' and resid 490 through 492 Processing sheet with id=AJ3, first strand: chain 'r' and resid 12 through 16 removed outlier: 4.274A pdb=" N ALA r 12 " --> pdb=" O ILE r 100 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE r 100 " --> pdb=" O ALA r 12 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS r 95 " --> pdb=" O ASN r 113 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL r 109 " --> pdb=" O ILE r 99 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'r' and resid 59 through 60 removed outlier: 3.808A pdb=" N GLY r 59 " --> pdb=" O ILE r 35 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N SER m 120 " --> pdb=" O GLN r 34 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ILE m 141 " --> pdb=" O SER m 120 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL m 122 " --> pdb=" O ILE m 139 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ILE m 139 " --> pdb=" O VAL m 122 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR m 138 " --> pdb=" O GLU m 69 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N TYR m 26 " --> pdb=" O VAL m 68 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'r' and resid 39 through 42 Processing sheet with id=AJ6, first strand: chain 'L' and resid 50 through 52 removed outlier: 6.483A pdb=" N ALA L 35 " --> pdb=" O ALA L 266 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'L' and resid 346 through 351 removed outlier: 4.324A pdb=" N SER L 348 " --> pdb=" O SER L 340 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N SER L 340 " --> pdb=" O SER L 348 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N LEU L 350 " --> pdb=" O ILE L 338 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N ILE L 338 " --> pdb=" O LEU L 350 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'L' and resid 377 through 378 Processing sheet with id=AJ9, first strand: chain 'L' and resid 490 through 492 Processing sheet with id=AK1, first strand: chain 'l' and resid 14 through 16 removed outlier: 3.555A pdb=" N VAL l 109 " --> pdb=" O ILE l 99 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'l' and resid 31 through 33 removed outlier: 6.598A pdb=" N ILE g 141 " --> pdb=" O SER g 120 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL g 122 " --> pdb=" O ILE g 139 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ILE g 139 " --> pdb=" O VAL g 122 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL g 142 " --> pdb=" O SER g 65 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'l' and resid 39 through 41 Processing sheet with id=AK4, first strand: chain 'F' and resid 50 through 52 removed outlier: 3.617A pdb=" N ALA F 34 " --> pdb=" O ALA F 84 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N MET F 264 " --> pdb=" O VAL F 33 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N VAL F 265 " --> pdb=" O ILE F 304 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR F 334 " --> pdb=" O ILE F 305 " (cutoff:3.500A) removed outlier: 9.080A pdb=" N ASN F 403 " --> pdb=" O ALA F 331 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N LEU F 333 " --> pdb=" O ASN F 403 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'F' and resid 242 through 243 removed outlier: 3.561A pdb=" N TYR F 243 " --> pdb=" O THR F 251 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'F' and resid 346 through 351 removed outlier: 4.910A pdb=" N GLN F 347 " --> pdb=" O ASP F 342 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ASP F 342 " --> pdb=" O GLN F 347 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'F' and resid 377 through 378 removed outlier: 4.380A pdb=" N GLU F 377 " --> pdb=" O VAL F 415 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'F' and resid 490 through 492 Processing sheet with id=AK9, first strand: chain 'f' and resid 31 through 33 Processing sheet with id=AL1, first strand: chain 'a' and resid 12 through 16 removed outlier: 4.300A pdb=" N ALA a 12 " --> pdb=" O ILE a 100 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE a 100 " --> pdb=" O ALA a 12 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL a 109 " --> pdb=" O ALA a 97 " (cutoff:3.500A) removed outlier: 8.215A pdb=" N ARG a 111 " --> pdb=" O ILE a 99 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ILE a 141 " --> pdb=" O SER a 120 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N VAL a 122 " --> pdb=" O ILE a 139 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ILE a 139 " --> pdb=" O VAL a 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR a 138 " --> pdb=" O GLU a 69 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASP a 63 " --> pdb=" O GLU a 144 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N VAL a 66 " --> pdb=" O LEU a 27 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU a 27 " --> pdb=" O VAL a 66 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL a 68 " --> pdb=" O GLU a 25 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'f' and resid 37 through 41 removed outlier: 7.423A pdb=" N GLN f 37 " --> pdb=" O THR f 55 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N THR f 55 " --> pdb=" O GLN f 37 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'S' and resid 50 through 52 removed outlier: 6.358A pdb=" N ALA S 35 " --> pdb=" O ALA S 266 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N TYR S 334 " --> pdb=" O ILE S 305 " (cutoff:3.500A) removed outlier: 9.106A pdb=" N ASN S 403 " --> pdb=" O ALA S 331 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N LEU S 333 " --> pdb=" O ASN S 403 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'S' and resid 242 through 243 Processing sheet with id=AL5, first strand: chain 'S' and resid 346 through 351 removed outlier: 5.065A pdb=" N SER S 348 " --> pdb=" O SER S 340 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N SER S 340 " --> pdb=" O SER S 348 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N LEU S 350 " --> pdb=" O ILE S 338 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE S 338 " --> pdb=" O LEU S 350 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N LYS S 339 " --> pdb=" O VAL S 383 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'S' and resid 405 through 408 Processing sheet with id=AL7, first strand: chain 'S' and resid 490 through 492 Processing sheet with id=AL8, first strand: chain 's' and resid 31 through 33 Processing sheet with id=AL9, first strand: chain 't' and resid 14 through 16 removed outlier: 3.834A pdb=" N ASN t 14 " --> pdb=" O THR t 98 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ALA t 93 " --> pdb=" O ARG t 115 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ARG t 115 " --> pdb=" O ALA t 93 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE t 141 " --> pdb=" O SER t 120 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL t 122 " --> pdb=" O ILE t 139 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE t 139 " --> pdb=" O VAL t 122 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL t 142 " --> pdb=" O SER t 65 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N VAL t 66 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N LEU t 27 " --> pdb=" O VAL t 66 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL t 68 " --> pdb=" O GLU t 25 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 's' and resid 37 through 41 removed outlier: 7.135A pdb=" N GLN s 37 " --> pdb=" O THR s 55 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N THR s 55 " --> pdb=" O GLN s 37 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'M' and resid 50 through 52 removed outlier: 3.521A pdb=" N LEU M 50 " --> pdb=" O VAL M 87 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N MET M 264 " --> pdb=" O VAL M 33 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N VAL M 265 " --> pdb=" O ILE M 304 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ALA M 303 " --> pdb=" O ALA M 332 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'M' and resid 346 through 351 removed outlier: 4.292A pdb=" N SER M 348 " --> pdb=" O SER M 340 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N SER M 340 " --> pdb=" O SER M 348 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU M 350 " --> pdb=" O ILE M 338 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE M 338 " --> pdb=" O LEU M 350 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'M' and resid 405 through 408 Processing sheet with id=AM5, first strand: chain 'M' and resid 490 through 492 Processing sheet with id=AM6, first strand: chain 'm' and resid 12 through 16 removed outlier: 4.274A pdb=" N ALA m 12 " --> pdb=" O ILE m 100 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE m 100 " --> pdb=" O ALA m 12 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS m 95 " --> pdb=" O ASN m 113 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL m 109 " --> pdb=" O ILE m 99 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'm' and resid 59 through 60 removed outlier: 3.892A pdb=" N GLY m 59 " --> pdb=" O ILE m 35 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N SER n 120 " --> pdb=" O GLN m 34 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N ILE n 141 " --> pdb=" O SER n 120 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL n 122 " --> pdb=" O ILE n 139 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ILE n 139 " --> pdb=" O VAL n 122 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR n 138 " --> pdb=" O GLU n 69 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR n 26 " --> pdb=" O VAL n 68 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'm' and resid 39 through 42 Processing sheet with id=AM9, first strand: chain 'G' and resid 50 through 52 removed outlier: 6.482A pdb=" N ALA G 35 " --> pdb=" O ALA G 266 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'G' and resid 346 through 351 removed outlier: 4.325A pdb=" N SER G 348 " --> pdb=" O SER G 340 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N SER G 340 " --> pdb=" O SER G 348 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU G 350 " --> pdb=" O ILE G 338 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N ILE G 338 " --> pdb=" O LEU G 350 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'G' and resid 377 through 378 Processing sheet with id=AN3, first strand: chain 'G' and resid 490 through 492 Processing sheet with id=AN4, first strand: chain 'g' and resid 14 through 16 removed outlier: 3.555A pdb=" N VAL g 109 " --> pdb=" O ILE g 99 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'g' and resid 31 through 33 removed outlier: 6.599A pdb=" N ILE h 141 " --> pdb=" O SER h 120 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL h 122 " --> pdb=" O ILE h 139 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ILE h 139 " --> pdb=" O VAL h 122 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL h 142 " --> pdb=" O SER h 65 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'g' and resid 39 through 41 Processing sheet with id=AN7, first strand: chain 'A' and resid 50 through 52 removed outlier: 3.616A pdb=" N ALA A 34 " --> pdb=" O ALA A 84 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N MET A 264 " --> pdb=" O VAL A 33 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N VAL A 265 " --> pdb=" O ILE A 304 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N TYR A 334 " --> pdb=" O ILE A 305 " (cutoff:3.500A) removed outlier: 9.080A pdb=" N ASN A 403 " --> pdb=" O ALA A 331 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N LEU A 333 " --> pdb=" O ASN A 403 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'A' and resid 242 through 243 removed outlier: 3.560A pdb=" N TYR A 243 " --> pdb=" O THR A 251 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'A' and resid 346 through 351 removed outlier: 4.909A pdb=" N GLN A 347 " --> pdb=" O ASP A 342 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N ASP A 342 " --> pdb=" O GLN A 347 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'A' and resid 377 through 378 removed outlier: 4.382A pdb=" N GLU A 377 " --> pdb=" O VAL A 415 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'A' and resid 490 through 492 Processing sheet with id=AO3, first strand: chain 'a' and resid 31 through 33 Processing sheet with id=AO4, first strand: chain 'b' and resid 14 through 16 removed outlier: 6.460A pdb=" N ARG b 111 " --> pdb=" O LYS b 95 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N ASN b 113 " --> pdb=" O ALA b 97 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ILE b 141 " --> pdb=" O SER b 120 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL b 122 " --> pdb=" O ILE b 139 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ILE b 139 " --> pdb=" O VAL b 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR b 138 " --> pdb=" O GLU b 69 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASP b 63 " --> pdb=" O GLU b 144 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N VAL b 66 " --> pdb=" O LEU b 27 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU b 27 " --> pdb=" O VAL b 66 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N VAL b 68 " --> pdb=" O GLU b 25 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'a' and resid 37 through 41 removed outlier: 7.424A pdb=" N GLN a 37 " --> pdb=" O THR a 55 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N THR a 55 " --> pdb=" O GLN a 37 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'T' and resid 50 through 52 removed outlier: 6.357A pdb=" N ALA T 35 " --> pdb=" O ALA T 266 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N TYR T 334 " --> pdb=" O ILE T 305 " (cutoff:3.500A) removed outlier: 9.105A pdb=" N ASN T 403 " --> pdb=" O ALA T 331 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N LEU T 333 " --> pdb=" O ASN T 403 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'T' and resid 242 through 243 Processing sheet with id=AO8, first strand: chain 'T' and resid 346 through 351 removed outlier: 5.065A pdb=" N SER T 348 " --> pdb=" O SER T 340 " (cutoff:3.500A) removed outlier: 7.552A pdb=" N SER T 340 " --> pdb=" O SER T 348 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N LEU T 350 " --> pdb=" O ILE T 338 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE T 338 " --> pdb=" O LEU T 350 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N LYS T 339 " --> pdb=" O VAL T 383 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'T' and resid 405 through 408 Processing sheet with id=AP1, first strand: chain 'T' and resid 490 through 492 Processing sheet with id=AP2, first strand: chain 't' and resid 37 through 41 removed outlier: 7.135A pdb=" N GLN t 37 " --> pdb=" O THR t 55 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N THR t 55 " --> pdb=" O GLN t 37 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'N' and resid 50 through 52 removed outlier: 3.582A pdb=" N MET N 264 " --> pdb=" O VAL N 33 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N VAL N 265 " --> pdb=" O ILE N 304 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ALA N 303 " --> pdb=" O ALA N 332 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'N' and resid 346 through 351 removed outlier: 4.293A pdb=" N SER N 348 " --> pdb=" O SER N 340 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER N 340 " --> pdb=" O SER N 348 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU N 350 " --> pdb=" O ILE N 338 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE N 338 " --> pdb=" O LEU N 350 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'N' and resid 405 through 408 Processing sheet with id=AP6, first strand: chain 'N' and resid 490 through 492 Processing sheet with id=AP7, first strand: chain 'n' and resid 12 through 16 removed outlier: 4.274A pdb=" N ALA n 12 " --> pdb=" O ILE n 100 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE n 100 " --> pdb=" O ALA n 12 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS n 95 " --> pdb=" O ASN n 113 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL n 109 " --> pdb=" O ILE n 99 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'n' and resid 39 through 42 Processing sheet with id=AP9, first strand: chain 'H' and resid 50 through 52 removed outlier: 6.483A pdb=" N ALA H 35 " --> pdb=" O ALA H 266 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'H' and resid 346 through 351 removed outlier: 4.323A pdb=" N SER H 348 " --> pdb=" O SER H 340 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N SER H 340 " --> pdb=" O SER H 348 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU H 350 " --> pdb=" O ILE H 338 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N ILE H 338 " --> pdb=" O LEU H 350 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'H' and resid 377 through 378 Processing sheet with id=AQ3, first strand: chain 'H' and resid 490 through 492 Processing sheet with id=AQ4, first strand: chain 'h' and resid 14 through 16 removed outlier: 3.556A pdb=" N VAL h 109 " --> pdb=" O ILE h 99 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'h' and resid 39 through 41 Processing sheet with id=AQ6, first strand: chain 'B' and resid 50 through 52 removed outlier: 3.616A pdb=" N ALA B 34 " --> pdb=" O ALA B 84 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N MET B 264 " --> pdb=" O VAL B 33 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N VAL B 265 " --> pdb=" O ILE B 304 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N TYR B 334 " --> pdb=" O ILE B 305 " (cutoff:3.500A) removed outlier: 9.080A pdb=" N ASN B 403 " --> pdb=" O ALA B 331 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N LEU B 333 " --> pdb=" O ASN B 403 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'B' and resid 242 through 243 removed outlier: 3.561A pdb=" N TYR B 243 " --> pdb=" O THR B 251 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'B' and resid 346 through 351 removed outlier: 4.914A pdb=" N GLN B 347 " --> pdb=" O ASP B 342 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N ASP B 342 " --> pdb=" O GLN B 347 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'B' and resid 377 through 378 removed outlier: 4.381A pdb=" N GLU B 377 " --> pdb=" O VAL B 415 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'B' and resid 490 through 492 Processing sheet with id=AR2, first strand: chain 'b' and resid 37 through 41 removed outlier: 7.423A pdb=" N GLN b 37 " --> pdb=" O THR b 55 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N THR b 55 " --> pdb=" O GLN b 37 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'U' and resid 50 through 52 removed outlier: 6.358A pdb=" N ALA U 35 " --> pdb=" O ALA U 266 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N TYR U 334 " --> pdb=" O ILE U 305 " (cutoff:3.500A) removed outlier: 9.106A pdb=" N ASN U 403 " --> pdb=" O ALA U 331 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N LEU U 333 " --> pdb=" O ASN U 403 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'U' and resid 242 through 243 Processing sheet with id=AR5, first strand: chain 'U' and resid 346 through 351 removed outlier: 5.065A pdb=" N SER U 348 " --> pdb=" O SER U 340 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N SER U 340 " --> pdb=" O SER U 348 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N LEU U 350 " --> pdb=" O ILE U 338 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE U 338 " --> pdb=" O LEU U 350 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N LYS U 339 " --> pdb=" O VAL U 383 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'U' and resid 405 through 408 Processing sheet with id=AR7, first strand: chain 'U' and resid 490 through 492 Processing sheet with id=AR8, first strand: chain 'u' and resid 37 through 41 removed outlier: 7.135A pdb=" N GLN u 37 " --> pdb=" O THR u 55 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N THR u 55 " --> pdb=" O GLN u 37 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'O' and resid 50 through 52 removed outlier: 3.582A pdb=" N MET O 264 " --> pdb=" O VAL O 33 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N VAL O 265 " --> pdb=" O ILE O 304 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ALA O 303 " --> pdb=" O ALA O 332 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'O' and resid 346 through 351 removed outlier: 4.293A pdb=" N SER O 348 " --> pdb=" O SER O 340 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N SER O 340 " --> pdb=" O SER O 348 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU O 350 " --> pdb=" O ILE O 338 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ILE O 338 " --> pdb=" O LEU O 350 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'O' and resid 405 through 408 Processing sheet with id=AS3, first strand: chain 'O' and resid 490 through 492 Processing sheet with id=AS4, first strand: chain 'o' and resid 12 through 16 removed outlier: 4.274A pdb=" N ALA o 12 " --> pdb=" O ILE o 100 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE o 100 " --> pdb=" O ALA o 12 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS o 95 " --> pdb=" O ASN o 113 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL o 109 " --> pdb=" O ILE o 99 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'o' and resid 39 through 42 Processing sheet with id=AS6, first strand: chain 'I' and resid 50 through 52 removed outlier: 6.483A pdb=" N ALA I 35 " --> pdb=" O ALA I 266 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'I' and resid 346 through 351 removed outlier: 4.324A pdb=" N SER I 348 " --> pdb=" O SER I 340 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N SER I 340 " --> pdb=" O SER I 348 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N LEU I 350 " --> pdb=" O ILE I 338 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N ILE I 338 " --> pdb=" O LEU I 350 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'I' and resid 377 through 378 Processing sheet with id=AS9, first strand: chain 'I' and resid 490 through 492 Processing sheet with id=AT1, first strand: chain 'i' and resid 14 through 16 removed outlier: 3.556A pdb=" N VAL i 109 " --> pdb=" O ILE i 99 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'i' and resid 39 through 41 Processing sheet with id=AT3, first strand: chain 'C' and resid 50 through 52 removed outlier: 3.617A pdb=" N ALA C 34 " --> pdb=" O ALA C 84 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N MET C 264 " --> pdb=" O VAL C 33 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N VAL C 265 " --> pdb=" O ILE C 304 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR C 334 " --> pdb=" O ILE C 305 " (cutoff:3.500A) removed outlier: 9.079A pdb=" N ASN C 403 " --> pdb=" O ALA C 331 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N LEU C 333 " --> pdb=" O ASN C 403 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'C' and resid 242 through 243 removed outlier: 3.562A pdb=" N TYR C 243 " --> pdb=" O THR C 251 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'C' and resid 346 through 351 removed outlier: 4.910A pdb=" N GLN C 347 " --> pdb=" O ASP C 342 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ASP C 342 " --> pdb=" O GLN C 347 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'C' and resid 377 through 378 removed outlier: 4.382A pdb=" N GLU C 377 " --> pdb=" O VAL C 415 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'C' and resid 490 through 492 Processing sheet with id=AT8, first strand: chain 'c' and resid 12 through 16 removed outlier: 4.300A pdb=" N ALA c 12 " --> pdb=" O ILE c 100 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE c 100 " --> pdb=" O ALA c 12 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL c 109 " --> pdb=" O ILE c 99 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'c' and resid 37 through 41 removed outlier: 7.423A pdb=" N GLN c 37 " --> pdb=" O THR c 55 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N THR c 55 " --> pdb=" O GLN c 37 " (cutoff:3.500A) 3495 hydrogen bonds defined for protein. 9255 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: 50.97 Time building geometry restraints manager: 29.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 18135 1.31 - 1.45: 28449 1.45 - 1.58: 51136 1.58 - 1.71: 272 1.71 - 1.84: 648 Bond restraints: 98640 Sorted by residual: bond pdb=" N ASN T 80 " pdb=" CA ASN T 80 " ideal model delta sigma weight residual 1.458 1.496 -0.038 6.30e-03 2.52e+04 3.56e+01 bond pdb=" C ASP Q 269 " pdb=" O ASP Q 269 " ideal model delta sigma weight residual 1.236 1.314 -0.078 1.34e-02 5.57e+03 3.43e+01 bond pdb=" C ASP M 269 " pdb=" O ASP M 269 " ideal model delta sigma weight residual 1.236 1.308 -0.072 1.28e-02 6.10e+03 3.19e+01 bond pdb=" C ASP N 269 " pdb=" O ASP N 269 " ideal model delta sigma weight residual 1.236 1.308 -0.072 1.28e-02 6.10e+03 3.14e+01 bond pdb=" C ASP R 269 " pdb=" O ASP R 269 " ideal model delta sigma weight residual 1.236 1.303 -0.067 1.28e-02 6.10e+03 2.77e+01 ... (remaining 98635 not shown) Histogram of bond angle deviations from ideal: 97.09 - 104.54: 2382 104.54 - 111.99: 41784 111.99 - 119.44: 41056 119.44 - 126.89: 47700 126.89 - 134.34: 1478 Bond angle restraints: 134400 Sorted by residual: angle pdb=" C ASN C 498 " pdb=" N PRO C 499 " pdb=" CA PRO C 499 " ideal model delta sigma weight residual 119.66 126.76 -7.10 7.30e-01 1.88e+00 9.47e+01 angle pdb=" C ASN F 498 " pdb=" N PRO F 499 " pdb=" CA PRO F 499 " ideal model delta sigma weight residual 119.66 126.74 -7.08 7.30e-01 1.88e+00 9.41e+01 angle pdb=" C ASN E 498 " pdb=" N PRO E 499 " pdb=" CA PRO E 499 " ideal model delta sigma weight residual 119.66 126.74 -7.08 7.30e-01 1.88e+00 9.41e+01 angle pdb=" C ASN U 498 " pdb=" N PRO U 499 " pdb=" CA PRO U 499 " ideal model delta sigma weight residual 119.66 126.73 -7.07 7.30e-01 1.88e+00 9.38e+01 angle pdb=" C ASN X 498 " pdb=" N PRO X 499 " pdb=" CA PRO X 499 " ideal model delta sigma weight residual 119.66 126.73 -7.07 7.30e-01 1.88e+00 9.38e+01 ... (remaining 134395 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.08: 55782 17.08 - 34.15: 1902 34.15 - 51.23: 329 51.23 - 68.30: 215 68.30 - 85.38: 68 Dihedral angle restraints: 58296 sinusoidal: 22704 harmonic: 35592 Sorted by residual: dihedral pdb=" N GLN j 43 " pdb=" C GLN j 43 " pdb=" CA GLN j 43 " pdb=" CB GLN j 43 " ideal model delta harmonic sigma weight residual 122.80 135.74 -12.94 0 2.50e+00 1.60e-01 2.68e+01 dihedral pdb=" N GLN g 43 " pdb=" C GLN g 43 " pdb=" CA GLN g 43 " pdb=" CB GLN g 43 " ideal model delta harmonic sigma weight residual 122.80 135.65 -12.85 0 2.50e+00 1.60e-01 2.64e+01 dihedral pdb=" N GLN l 43 " pdb=" C GLN l 43 " pdb=" CA GLN l 43 " pdb=" CB GLN l 43 " ideal model delta harmonic sigma weight residual 122.80 135.63 -12.83 0 2.50e+00 1.60e-01 2.63e+01 ... (remaining 58293 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.116: 11333 0.116 - 0.231: 3033 0.231 - 0.346: 316 0.346 - 0.462: 25 0.462 - 0.577: 5 Chirality restraints: 14712 Sorted by residual: chirality pdb=" CA GLN j 43 " pdb=" N GLN j 43 " pdb=" C GLN j 43 " pdb=" CB GLN j 43 " both_signs ideal model delta sigma weight residual False 2.51 1.93 0.58 2.00e-01 2.50e+01 8.34e+00 chirality pdb=" CA GLN g 43 " pdb=" N GLN g 43 " pdb=" C GLN g 43 " pdb=" CB GLN g 43 " both_signs ideal model delta sigma weight residual False 2.51 1.94 0.57 2.00e-01 2.50e+01 8.20e+00 chirality pdb=" CA GLN h 43 " pdb=" N GLN h 43 " pdb=" C GLN h 43 " pdb=" CB GLN h 43 " both_signs ideal model delta sigma weight residual False 2.51 1.94 0.57 2.00e-01 2.50e+01 8.12e+00 ... (remaining 14709 not shown) Planarity restraints: 17784 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR N 86 " 0.074 2.00e-02 2.50e+03 4.03e-02 3.25e+01 pdb=" CG TYR N 86 " -0.022 2.00e-02 2.50e+03 pdb=" CD1 TYR N 86 " -0.035 2.00e-02 2.50e+03 pdb=" CD2 TYR N 86 " -0.029 2.00e-02 2.50e+03 pdb=" CE1 TYR N 86 " -0.022 2.00e-02 2.50e+03 pdb=" CE2 TYR N 86 " -0.028 2.00e-02 2.50e+03 pdb=" CZ TYR N 86 " 0.001 2.00e-02 2.50e+03 pdb=" OH TYR N 86 " 0.061 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR O 86 " 0.074 2.00e-02 2.50e+03 4.03e-02 3.24e+01 pdb=" CG TYR O 86 " -0.022 2.00e-02 2.50e+03 pdb=" CD1 TYR O 86 " -0.035 2.00e-02 2.50e+03 pdb=" CD2 TYR O 86 " -0.029 2.00e-02 2.50e+03 pdb=" CE1 TYR O 86 " -0.021 2.00e-02 2.50e+03 pdb=" CE2 TYR O 86 " -0.028 2.00e-02 2.50e+03 pdb=" CZ TYR O 86 " 0.000 2.00e-02 2.50e+03 pdb=" OH TYR O 86 " 0.061 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR P 86 " -0.074 2.00e-02 2.50e+03 4.02e-02 3.24e+01 pdb=" CG TYR P 86 " 0.022 2.00e-02 2.50e+03 pdb=" CD1 TYR P 86 " 0.035 2.00e-02 2.50e+03 pdb=" CD2 TYR P 86 " 0.029 2.00e-02 2.50e+03 pdb=" CE1 TYR P 86 " 0.022 2.00e-02 2.50e+03 pdb=" CE2 TYR P 86 " 0.028 2.00e-02 2.50e+03 pdb=" CZ TYR P 86 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR P 86 " -0.061 2.00e-02 2.50e+03 ... (remaining 17781 not shown) Histogram of nonbonded interaction distances: 1.20 - 1.94: 30 1.94 - 2.68: 4794 2.68 - 3.42: 133154 3.42 - 4.16: 235690 4.16 - 4.90: 393955 Nonbonded interactions: 767623 Sorted by model distance: nonbonded pdb=" O PHE p 15 " pdb=" ND2 ASN i 45 " model vdw 1.199 2.520 nonbonded pdb=" CG2 VAL p 22 " pdb=" NE2 GLN i 44 " model vdw 1.385 3.540 nonbonded pdb=" CB VAL p 22 " pdb=" CD GLN i 44 " model vdw 1.442 3.700 nonbonded pdb=" OH TYR f 42 " pdb=" CB ALA g 12 " model vdw 1.501 3.460 nonbonded pdb=" CB ALA j 12 " pdb=" OH TYR c 42 " model vdw 1.505 3.460 ... (remaining 767618 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } 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: 1.920 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: 10.680 Check model and map are aligned: 1.040 Set scattering table: 0.650 Process input model: 199.920 Find NCS groups from input model: 5.320 Set up NCS constraints: 1.090 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: 0.010 Load rotamer database and sin/cos tables:2.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 223.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6559 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 : 0.018 0.129 98640 Z= 1.204 Angle : 1.878 12.718 134400 Z= 1.284 Chirality : 0.098 0.577 14712 Planarity : 0.009 0.057 17784 Dihedral : 10.492 85.381 35592 Min Nonbonded Distance : 1.199 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 0.82 % Allowed : 5.90 % Favored : 93.28 % Rotamer: Outliers : 0.45 % Allowed : 1.43 % Favored : 98.11 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.07), residues: 12288 helix: -0.74 (0.08), residues: 2976 sheet: 0.61 (0.13), residues: 1614 loop : -1.43 (0.07), residues: 7698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.008 TRP P 475 HIS 0.008 0.002 HIS U 72 PHE 0.030 0.005 PHE T 253 TYR 0.074 0.008 TYR N 86 ARG 0.011 0.001 ARG V 301 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3729 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 3683 time to evaluate : 8.159 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: V 9 VAL cc_start: 0.8269 (t) cc_final: 0.7923 (p) REVERT: V 262 ILE cc_start: 0.6850 (mt) cc_final: 0.6646 (mp) REVERT: v 2 SER cc_start: 0.7800 (p) cc_final: 0.6836 (t) REVERT: v 15 PHE cc_start: 0.7679 (t80) cc_final: 0.7401 (t80) REVERT: v 52 ASN cc_start: 0.8028 (m-40) cc_final: 0.7375 (m-40) REVERT: v 112 TRP cc_start: 0.6980 (m100) cc_final: 0.6593 (m-90) REVERT: v 123 VAL cc_start: 0.8154 (t) cc_final: 0.7763 (t) REVERT: v 128 LYS cc_start: 0.8730 (tttm) cc_final: 0.8416 (tttm) REVERT: P 269 ASP cc_start: 0.5873 (OUTLIER) cc_final: 0.5462 (m-30) REVERT: P 430 LEU cc_start: 0.9025 (mt) cc_final: 0.8735 (tp) REVERT: P 507 ARG cc_start: 0.3958 (OUTLIER) cc_final: 0.3619 (mtm180) REVERT: p 56 LEU cc_start: 0.7749 (mt) cc_final: 0.7471 (mt) REVERT: p 114 LEU cc_start: 0.7683 (tp) cc_final: 0.7460 (tp) REVERT: J 13 GLU cc_start: 0.4623 (pt0) cc_final: 0.4399 (pt0) REVERT: J 78 PHE cc_start: 0.7153 (m-80) cc_final: 0.6576 (m-10) REVERT: J 326 TYR cc_start: 0.7667 (m-80) cc_final: 0.7414 (m-10) REVERT: J 489 TYR cc_start: 0.8370 (p90) cc_final: 0.7330 (p90) REVERT: j 114 LEU cc_start: 0.6910 (tp) cc_final: 0.5506 (tp) REVERT: j 131 ASP cc_start: 0.8623 (m-30) cc_final: 0.8088 (t0) REVERT: D 46 ASN cc_start: 0.7686 (p0) cc_final: 0.7234 (t0) REVERT: D 339 LYS cc_start: 0.7514 (tttt) cc_final: 0.7279 (tttp) REVERT: D 372 LYS cc_start: 0.4421 (tttt) cc_final: 0.4102 (pttp) REVERT: D 514 ILE cc_start: 0.3611 (tt) cc_final: 0.3088 (tp) REVERT: d 114 LEU cc_start: 0.7126 (tp) cc_final: 0.6906 (tp) REVERT: W 262 ILE cc_start: 0.6490 (mt) cc_final: 0.6265 (mp) REVERT: w 2 SER cc_start: 0.8186 (p) cc_final: 0.7312 (t) REVERT: w 27 LEU cc_start: 0.8255 (mt) cc_final: 0.8043 (mt) REVERT: w 90 MET cc_start: 0.4470 (mmm) cc_final: 0.4233 (mmm) REVERT: Q 61 PHE cc_start: 0.3152 (t80) cc_final: 0.2518 (t80) REVERT: Q 430 LEU cc_start: 0.8720 (mt) cc_final: 0.8485 (tp) REVERT: K 326 TYR cc_start: 0.7532 (m-80) cc_final: 0.7171 (m-10) REVERT: K 427 TRP cc_start: 0.6114 (m100) cc_final: 0.5836 (m100) REVERT: K 489 TYR cc_start: 0.8350 (p90) cc_final: 0.7402 (p90) REVERT: k 41 ARG cc_start: 0.6087 (ptp90) cc_final: 0.5426 (ptt90) REVERT: k 114 LEU cc_start: 0.7000 (tp) cc_final: 0.5560 (tp) REVERT: k 131 ASP cc_start: 0.8389 (m-30) cc_final: 0.8132 (m-30) REVERT: E 46 ASN cc_start: 0.7462 (p0) cc_final: 0.6885 (t0) REVERT: E 243 TYR cc_start: 0.5590 (t80) cc_final: 0.5160 (t80) REVERT: X 304 ILE cc_start: 0.7887 (mt) cc_final: 0.7525 (mt) REVERT: X 316 ILE cc_start: 0.7887 (mm) cc_final: 0.7457 (mm) REVERT: X 329 LYS cc_start: 0.7154 (mtmm) cc_final: 0.6903 (mtmt) REVERT: X 476 ARG cc_start: 0.6577 (tpm170) cc_final: 0.6253 (tpp-160) REVERT: x 2 SER cc_start: 0.8363 (p) cc_final: 0.7502 (t) REVERT: x 20 ASP cc_start: 0.7134 (m-30) cc_final: 0.6888 (p0) REVERT: x 89 ARG cc_start: 0.6531 (mpt180) cc_final: 0.6230 (tmm160) REVERT: x 112 TRP cc_start: 0.7188 (m100) cc_final: 0.6604 (m-90) REVERT: x 123 VAL cc_start: 0.8194 (t) cc_final: 0.7992 (t) REVERT: R 1 MET cc_start: 0.6979 (mmt) cc_final: 0.6695 (mmp) REVERT: R 380 ARG cc_start: 0.7277 (mmt90) cc_final: 0.6807 (mtp180) REVERT: r 56 LEU cc_start: 0.7756 (mt) cc_final: 0.7298 (mp) REVERT: r 114 LEU cc_start: 0.7545 (tp) cc_final: 0.7338 (tp) REVERT: r 121 LYS cc_start: 0.8345 (tttt) cc_final: 0.8132 (tttt) REVERT: r 140 THR cc_start: 0.8881 (m) cc_final: 0.8555 (p) REVERT: L 326 TYR cc_start: 0.7398 (m-80) cc_final: 0.7173 (m-10) REVERT: L 489 TYR cc_start: 0.8219 (p90) cc_final: 0.7279 (p90) REVERT: F 46 ASN cc_start: 0.7375 (p0) cc_final: 0.6988 (t0) REVERT: F 265 VAL cc_start: 0.8265 (t) cc_final: 0.8028 (p) REVERT: F 390 THR cc_start: 0.8353 (m) cc_final: 0.8105 (t) REVERT: f 23 MET cc_start: 0.8076 (mtm) cc_final: 0.7622 (mtt) REVERT: s 2 SER cc_start: 0.7776 (p) cc_final: 0.6769 (t) REVERT: s 15 PHE cc_start: 0.7653 (t80) cc_final: 0.7354 (t80) REVERT: s 112 TRP cc_start: 0.6980 (m100) cc_final: 0.6556 (m-90) REVERT: s 128 LYS cc_start: 0.8646 (tttm) cc_final: 0.8357 (tttm) REVERT: M 262 ILE cc_start: 0.8338 (mt) cc_final: 0.8087 (mt) REVERT: M 430 LEU cc_start: 0.8951 (mt) cc_final: 0.8748 (tp) REVERT: m 56 LEU cc_start: 0.7745 (mt) cc_final: 0.7471 (mt) REVERT: m 114 LEU cc_start: 0.7902 (tp) cc_final: 0.7564 (tp) REVERT: G 13 GLU cc_start: 0.4774 (pt0) cc_final: 0.4276 (pt0) REVERT: G 78 PHE cc_start: 0.7318 (m-80) cc_final: 0.6794 (m-10) REVERT: G 326 TYR cc_start: 0.7657 (m-80) cc_final: 0.7383 (m-10) REVERT: G 489 TYR cc_start: 0.8384 (p90) cc_final: 0.7619 (p90) REVERT: g 114 LEU cc_start: 0.6965 (tp) cc_final: 0.5540 (tp) REVERT: g 131 ASP cc_start: 0.8613 (m-30) cc_final: 0.7961 (t0) REVERT: A 46 ASN cc_start: 0.7615 (p0) cc_final: 0.7091 (t0) REVERT: A 339 LYS cc_start: 0.7424 (tttt) cc_final: 0.7162 (tttp) REVERT: A 372 LYS cc_start: 0.3989 (tttt) cc_final: 0.3701 (pttp) REVERT: A 421 LEU cc_start: 0.6739 (mt) cc_final: 0.6535 (mt) REVERT: T 9 VAL cc_start: 0.8017 (t) cc_final: 0.7789 (p) REVERT: t 2 SER cc_start: 0.8170 (p) cc_final: 0.7303 (t) REVERT: t 27 LEU cc_start: 0.8253 (mt) cc_final: 0.8043 (mt) REVERT: t 90 MET cc_start: 0.4504 (mmm) cc_final: 0.3974 (mmm) REVERT: N 61 PHE cc_start: 0.3103 (t80) cc_final: 0.2387 (t80) REVERT: N 89 ARG cc_start: 0.7023 (tmt170) cc_final: 0.6593 (tpp-160) REVERT: N 430 LEU cc_start: 0.8750 (mt) cc_final: 0.8421 (tp) REVERT: n 114 LEU cc_start: 0.7312 (tp) cc_final: 0.7028 (tp) REVERT: H 13 GLU cc_start: 0.4706 (pt0) cc_final: 0.4137 (pt0) REVERT: H 326 TYR cc_start: 0.7707 (m-80) cc_final: 0.7319 (m-10) REVERT: H 385 LEU cc_start: 0.8920 (mt) cc_final: 0.8526 (mp) REVERT: H 489 TYR cc_start: 0.8481 (p90) cc_final: 0.7445 (p90) REVERT: h 41 ARG cc_start: 0.6198 (ptp90) cc_final: 0.5525 (ptt90) REVERT: h 114 LEU cc_start: 0.7010 (tp) cc_final: 0.5606 (tp) REVERT: h 131 ASP cc_start: 0.8617 (m-30) cc_final: 0.8252 (t0) REVERT: B 46 ASN cc_start: 0.7437 (p0) cc_final: 0.6762 (t0) REVERT: b 7 GLU cc_start: 0.7111 (mt-10) cc_final: 0.6718 (pt0) REVERT: b 23 MET cc_start: 0.8192 (mtm) cc_final: 0.7223 (mtm) REVERT: b 67 GLN cc_start: 0.7045 (mt0) cc_final: 0.6832 (mt0) REVERT: b 115 ARG cc_start: 0.4758 (OUTLIER) cc_final: 0.4474 (ptm160) REVERT: U 304 ILE cc_start: 0.7911 (mt) cc_final: 0.7559 (mt) REVERT: U 316 ILE cc_start: 0.7819 (mm) cc_final: 0.7427 (mm) REVERT: U 329 LYS cc_start: 0.7180 (mtmm) cc_final: 0.6908 (mtmt) REVERT: U 476 ARG cc_start: 0.6586 (tpm170) cc_final: 0.6261 (tpp-160) REVERT: u 2 SER cc_start: 0.8282 (p) cc_final: 0.7597 (t) REVERT: u 20 ASP cc_start: 0.7132 (m-30) cc_final: 0.6932 (p0) REVERT: u 89 ARG cc_start: 0.6568 (mpt180) cc_final: 0.6213 (tmm160) REVERT: u 90 MET cc_start: 0.5302 (mmm) cc_final: 0.5082 (mmm) REVERT: u 112 TRP cc_start: 0.7156 (m100) cc_final: 0.6596 (m-90) REVERT: u 116 ASN cc_start: 0.7621 (p0) cc_final: 0.7363 (p0) REVERT: O 1 MET cc_start: 0.7011 (mmt) cc_final: 0.6669 (mmp) REVERT: O 380 ARG cc_start: 0.7298 (mmt90) cc_final: 0.6695 (mtp180) REVERT: o 52 ASN cc_start: 0.7395 (t0) cc_final: 0.7105 (t0) REVERT: o 140 THR cc_start: 0.8860 (m) cc_final: 0.8545 (p) REVERT: I 489 TYR cc_start: 0.8333 (p90) cc_final: 0.7362 (p90) REVERT: C 46 ASN cc_start: 0.7259 (p0) cc_final: 0.6966 (t0) REVERT: C 265 VAL cc_start: 0.8201 (t) cc_final: 0.7907 (p) REVERT: C 514 ILE cc_start: 0.2844 (tt) cc_final: 0.2237 (tp) REVERT: c 23 MET cc_start: 0.8257 (mtm) cc_final: 0.7853 (mtt) REVERT: c 52 ASN cc_start: 0.7950 (m-40) cc_final: 0.7748 (m110) outliers start: 46 outliers final: 15 residues processed: 3716 average time/residue: 0.8851 time to fit residues: 5552.9224 Evaluate side-chains 1984 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 1966 time to evaluate : 7.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain P residue 269 ASP Chi-restraints excluded: chain P residue 507 ARG Chi-restraints excluded: chain W residue 451 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain Q residue 503 VAL Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain X residue 451 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain T residue 451 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain N residue 270 LEU Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain U residue 451 VAL Chi-restraints excluded: chain U residue 475 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 1033 optimal weight: 3.9990 chunk 927 optimal weight: 10.0000 chunk 514 optimal weight: 5.9990 chunk 316 optimal weight: 7.9990 chunk 625 optimal weight: 5.9990 chunk 495 optimal weight: 1.9990 chunk 959 optimal weight: 4.9990 chunk 371 optimal weight: 5.9990 chunk 583 optimal weight: 7.9990 chunk 714 optimal weight: 3.9990 chunk 1111 optimal weight: 3.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 80 ASN ** v 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 53 ASN ** v 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 311 GLN P 312 ASN P 376 ASN p 34 GLN ** p 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 44 GLN j 67 GLN D 242 GLN ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 72 HIS W 294 HIS W 321 GLN w 46 GLN ** Q 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 311 GLN Q 312 ASN Q 356 HIS q 34 GLN ** q 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 34 GLN E 242 GLN E 371 HIS e 34 GLN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 80 ASN ** x 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 311 GLN R 312 ASN r 14 ASN r 34 GLN L 371 HIS ** L 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 37 GLN ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 242 GLN ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 34 GLN f 37 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 52 ASN ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 294 HIS s 18 GLN s 34 GLN ** s 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 311 GLN M 312 ASN m 14 ASN ** m 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 44 GLN g 67 GLN g 116 ASN A 237 HIS A 242 GLN a 14 ASN a 34 GLN a 37 GLN ** a 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 113 ASN T 80 ASN T 294 HIS T 321 GLN t 52 ASN ** t 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 311 GLN N 356 HIS ** n 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 53 ASN ** H 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 44 GLN h 116 ASN ** B 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 242 GLN b 14 ASN b 34 GLN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 80 ASN u 52 ASN ** O 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 311 GLN O 312 ASN O 477 ASN o 14 ASN o 45 ASN ** I 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 242 GLN ** C 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 14 ASN c 37 GLN ** c 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 116 ASN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6913 moved from start: 0.3998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.111 98640 Z= 0.336 Angle : 0.850 10.217 134400 Z= 0.465 Chirality : 0.053 0.310 14712 Planarity : 0.006 0.058 17784 Dihedral : 6.203 46.112 13667 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 14.16 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.12 % Favored : 92.64 % Rotamer: Outliers : 4.50 % Allowed : 11.03 % Favored : 84.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.52 (0.07), residues: 12288 helix: 0.22 (0.09), residues: 3090 sheet: 0.46 (0.13), residues: 1692 loop : -2.02 (0.07), residues: 7506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP P 361 HIS 0.013 0.002 HIS S 237 PHE 0.027 0.003 PHE v 143 TYR 0.046 0.003 TYR w 26 ARG 0.014 0.001 ARG c 41 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2718 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 458 poor density : 2260 time to evaluate : 8.454 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: v 110 LYS cc_start: 0.8700 (mttt) cc_final: 0.8385 (mttp) REVERT: v 112 TRP cc_start: 0.6576 (m100) cc_final: 0.6346 (m-90) REVERT: v 141 ILE cc_start: 0.8891 (mp) cc_final: 0.8582 (tt) REVERT: P 371 HIS cc_start: 0.4968 (m90) cc_final: 0.4715 (m90) REVERT: P 430 LEU cc_start: 0.8658 (mt) cc_final: 0.8152 (tp) REVERT: P 507 ARG cc_start: 0.4763 (OUTLIER) cc_final: 0.3856 (mtm180) REVERT: J 78 PHE cc_start: 0.7419 (m-80) cc_final: 0.7192 (m-10) REVERT: J 330 TYR cc_start: 0.7347 (m-80) cc_final: 0.7050 (m-80) REVERT: J 408 PHE cc_start: 0.6820 (OUTLIER) cc_final: 0.6555 (m-80) REVERT: J 489 TYR cc_start: 0.8596 (p90) cc_final: 0.7453 (p90) REVERT: j 28 ASN cc_start: 0.7914 (t0) cc_final: 0.7701 (t0) REVERT: j 95 LYS cc_start: 0.8421 (mtpt) cc_final: 0.7890 (mtpt) REVERT: j 128 LYS cc_start: 0.8990 (ttmm) cc_final: 0.8675 (ttmm) REVERT: j 131 ASP cc_start: 0.8315 (m-30) cc_final: 0.8061 (t0) REVERT: D 264 MET cc_start: 0.6961 (pmm) cc_final: 0.6732 (pmm) REVERT: D 339 LYS cc_start: 0.7288 (tttt) cc_final: 0.6974 (ttmt) REVERT: D 372 LYS cc_start: 0.4748 (tttt) cc_final: 0.4167 (pttt) REVERT: D 376 ASN cc_start: 0.7715 (t0) cc_final: 0.7385 (t0) REVERT: D 388 GLN cc_start: 0.7920 (tm-30) cc_final: 0.7634 (tm-30) REVERT: D 507 ARG cc_start: 0.3068 (OUTLIER) cc_final: 0.2598 (ttp-170) REVERT: d 28 ASN cc_start: 0.8093 (m-40) cc_final: 0.7860 (p0) REVERT: d 57 MET cc_start: 0.6494 (mtt) cc_final: 0.6252 (mtt) REVERT: W 68 TYR cc_start: 0.4895 (p90) cc_final: 0.3936 (p90) REVERT: W 306 ASP cc_start: 0.7207 (OUTLIER) cc_final: 0.6181 (p0) REVERT: w 17 ILE cc_start: 0.6289 (tt) cc_final: 0.5994 (tt) REVERT: Q 61 PHE cc_start: 0.3749 (t80) cc_final: 0.2291 (t80) REVERT: Q 371 HIS cc_start: 0.5029 (m90) cc_final: 0.4793 (m90) REVERT: Q 441 GLU cc_start: 0.7532 (tm-30) cc_final: 0.7223 (tm-30) REVERT: q 7 GLU cc_start: 0.7700 (mp0) cc_final: 0.7096 (mp0) REVERT: q 18 GLN cc_start: 0.5756 (mp10) cc_final: 0.5543 (mp10) REVERT: K 296 GLU cc_start: 0.7515 (mt-10) cc_final: 0.7066 (mt-10) REVERT: K 387 LEU cc_start: 0.8139 (OUTLIER) cc_final: 0.7447 (tp) REVERT: K 489 TYR cc_start: 0.8206 (p90) cc_final: 0.6938 (p90) REVERT: k 26 TYR cc_start: 0.7357 (p90) cc_final: 0.6996 (p90) REVERT: k 68 VAL cc_start: 0.8579 (t) cc_final: 0.8311 (p) REVERT: k 114 LEU cc_start: 0.7542 (tp) cc_final: 0.7151 (tp) REVERT: k 126 THR cc_start: 0.8746 (m) cc_final: 0.8304 (t) REVERT: E 46 ASN cc_start: 0.7806 (p0) cc_final: 0.7494 (t0) REVERT: E 264 MET cc_start: 0.6776 (pmm) cc_final: 0.6507 (ptp) REVERT: E 376 ASN cc_start: 0.7119 (t0) cc_final: 0.6873 (t0) REVERT: e 121 LYS cc_start: 0.8438 (ttmt) cc_final: 0.8140 (tttt) REVERT: e 143 PHE cc_start: 0.5135 (t80) cc_final: 0.4836 (t80) REVERT: X 47 GLU cc_start: 0.6283 (mp0) cc_final: 0.6062 (tt0) REVERT: X 335 TYR cc_start: 0.5674 (OUTLIER) cc_final: 0.4792 (t80) REVERT: X 476 ARG cc_start: 0.7217 (tpm170) cc_final: 0.6586 (tpp-160) REVERT: x 1 MET cc_start: 0.7693 (tmm) cc_final: 0.7439 (mmm) REVERT: x 17 ILE cc_start: 0.6694 (tt) cc_final: 0.6467 (tt) REVERT: x 79 THR cc_start: 0.8035 (m) cc_final: 0.7578 (m) REVERT: x 112 TRP cc_start: 0.6951 (m100) cc_final: 0.6563 (m-90) REVERT: x 141 ILE cc_start: 0.8886 (mp) cc_final: 0.8635 (tt) REVERT: R 246 ASP cc_start: 0.7909 (t70) cc_final: 0.7520 (t70) REVERT: R 251 THR cc_start: 0.6778 (m) cc_final: 0.6368 (m) REVERT: R 377 GLU cc_start: 0.7477 (tp30) cc_final: 0.7192 (tp30) REVERT: R 380 ARG cc_start: 0.7193 (mmt90) cc_final: 0.6582 (mtp180) REVERT: R 471 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8091 (mp) REVERT: r 137 GLU cc_start: 0.7352 (OUTLIER) cc_final: 0.7054 (mt-10) REVERT: L 78 PHE cc_start: 0.7846 (m-80) cc_final: 0.7234 (m-10) REVERT: L 298 MET cc_start: 0.7100 (tpp) cc_final: 0.6667 (mmt) REVERT: L 330 TYR cc_start: 0.7602 (m-10) cc_final: 0.7200 (m-80) REVERT: L 333 LEU cc_start: 0.6085 (OUTLIER) cc_final: 0.5796 (tp) REVERT: L 387 LEU cc_start: 0.7913 (OUTLIER) cc_final: 0.7370 (tp) REVERT: L 408 PHE cc_start: 0.7325 (OUTLIER) cc_final: 0.6724 (m-80) REVERT: L 489 TYR cc_start: 0.8276 (p90) cc_final: 0.7069 (p90) REVERT: F 390 THR cc_start: 0.8488 (m) cc_final: 0.8212 (p) REVERT: f 84 ASP cc_start: 0.7514 (m-30) cc_final: 0.7244 (m-30) REVERT: f 86 MET cc_start: 0.8632 (ttm) cc_final: 0.8287 (ttm) REVERT: f 116 ASN cc_start: 0.6083 (t0) cc_final: 0.5846 (t0) REVERT: S 1 MET cc_start: 0.7155 (mpp) cc_final: 0.6923 (mpp) REVERT: s 9 VAL cc_start: 0.8022 (OUTLIER) cc_final: 0.7821 (m) REVERT: s 112 TRP cc_start: 0.6500 (m100) cc_final: 0.6299 (m-90) REVERT: s 140 THR cc_start: 0.8486 (m) cc_final: 0.8115 (p) REVERT: M 430 LEU cc_start: 0.8650 (mt) cc_final: 0.8239 (tp) REVERT: m 96 ASN cc_start: 0.8134 (t0) cc_final: 0.7887 (t0) REVERT: m 114 LEU cc_start: 0.7010 (tp) cc_final: 0.6780 (tp) REVERT: G 78 PHE cc_start: 0.7552 (m-80) cc_final: 0.7184 (m-10) REVERT: G 330 TYR cc_start: 0.7260 (m-80) cc_final: 0.6633 (m-10) REVERT: G 408 PHE cc_start: 0.6922 (OUTLIER) cc_final: 0.6541 (m-80) REVERT: G 489 TYR cc_start: 0.8637 (p90) cc_final: 0.7550 (p90) REVERT: g 131 ASP cc_start: 0.8326 (m-30) cc_final: 0.8000 (t0) REVERT: A 46 ASN cc_start: 0.7870 (p0) cc_final: 0.7454 (t0) REVERT: A 339 LYS cc_start: 0.7264 (tttt) cc_final: 0.6957 (ttmt) REVERT: A 372 LYS cc_start: 0.4572 (tttt) cc_final: 0.3760 (pttp) REVERT: A 376 ASN cc_start: 0.7749 (t0) cc_final: 0.7451 (t0) REVERT: A 377 GLU cc_start: 0.8062 (mp0) cc_final: 0.7666 (mp0) REVERT: A 388 GLN cc_start: 0.7723 (tm-30) cc_final: 0.7471 (tm-30) REVERT: a 7 GLU cc_start: 0.6913 (OUTLIER) cc_final: 0.6326 (mt-10) REVERT: T 68 TYR cc_start: 0.4706 (p90) cc_final: 0.3941 (p90) REVERT: T 306 ASP cc_start: 0.7396 (OUTLIER) cc_final: 0.6545 (p0) REVERT: t 17 ILE cc_start: 0.6304 (tt) cc_final: 0.6061 (tt) REVERT: t 79 THR cc_start: 0.8317 (m) cc_final: 0.7881 (m) REVERT: t 89 ARG cc_start: 0.6471 (tmm160) cc_final: 0.6048 (tmm160) REVERT: N 441 GLU cc_start: 0.7450 (tm-30) cc_final: 0.7171 (tm-30) REVERT: N 518 LYS cc_start: 0.6317 (OUTLIER) cc_final: 0.6002 (ttmm) REVERT: n 7 GLU cc_start: 0.7717 (mp0) cc_final: 0.6994 (mp0) REVERT: n 95 LYS cc_start: 0.7842 (mmtt) cc_final: 0.7408 (mmtt) REVERT: H 77 PHE cc_start: 0.6893 (m-80) cc_final: 0.6653 (m-10) REVERT: H 243 TYR cc_start: 0.6326 (t80) cc_final: 0.5778 (t80) REVERT: H 489 TYR cc_start: 0.8407 (p90) cc_final: 0.7662 (p90) REVERT: h 5 LYS cc_start: 0.7301 (mttt) cc_final: 0.7029 (mttt) REVERT: h 68 VAL cc_start: 0.8450 (t) cc_final: 0.8200 (p) REVERT: h 114 LEU cc_start: 0.7547 (tp) cc_final: 0.7170 (tp) REVERT: B 243 TYR cc_start: 0.6144 (t80) cc_final: 0.5897 (t80) REVERT: B 376 ASN cc_start: 0.7032 (t0) cc_final: 0.6724 (t0) REVERT: b 115 ARG cc_start: 0.5759 (OUTLIER) cc_final: 0.5132 (ptm160) REVERT: b 116 ASN cc_start: 0.6906 (p0) cc_final: 0.6658 (t0) REVERT: b 121 LYS cc_start: 0.8458 (ttmt) cc_final: 0.8213 (tttt) REVERT: U 47 GLU cc_start: 0.6182 (mp0) cc_final: 0.5977 (tt0) REVERT: U 335 TYR cc_start: 0.5859 (OUTLIER) cc_final: 0.4773 (t80) REVERT: U 476 ARG cc_start: 0.7180 (tpm170) cc_final: 0.6548 (tpp-160) REVERT: u 17 ILE cc_start: 0.6650 (tt) cc_final: 0.6347 (tt) REVERT: u 79 THR cc_start: 0.7981 (m) cc_final: 0.7545 (m) REVERT: u 112 TRP cc_start: 0.6932 (m100) cc_final: 0.6513 (m-90) REVERT: u 141 ILE cc_start: 0.8782 (mp) cc_final: 0.8536 (tt) REVERT: O 377 GLU cc_start: 0.7652 (tp30) cc_final: 0.7247 (tp30) REVERT: O 380 ARG cc_start: 0.7157 (mmt90) cc_final: 0.6590 (mtp180) REVERT: O 471 LEU cc_start: 0.8356 (OUTLIER) cc_final: 0.8120 (mp) REVERT: o 41 ARG cc_start: 0.6289 (ttp-170) cc_final: 0.5943 (ttp-170) REVERT: o 137 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7026 (mt-10) REVERT: I 78 PHE cc_start: 0.7766 (m-80) cc_final: 0.7177 (m-10) REVERT: I 243 TYR cc_start: 0.6578 (t80) cc_final: 0.5581 (t80) REVERT: I 298 MET cc_start: 0.7048 (tpp) cc_final: 0.6714 (mmt) REVERT: I 333 LEU cc_start: 0.6000 (OUTLIER) cc_final: 0.5768 (tp) REVERT: I 408 PHE cc_start: 0.7321 (OUTLIER) cc_final: 0.6698 (m-80) REVERT: I 489 TYR cc_start: 0.8248 (p90) cc_final: 0.6919 (p90) REVERT: i 68 VAL cc_start: 0.8676 (t) cc_final: 0.8409 (p) REVERT: i 105 GLU cc_start: 0.8078 (OUTLIER) cc_final: 0.7830 (mt-10) REVERT: i 131 ASP cc_start: 0.8541 (m-30) cc_final: 0.8193 (m-30) REVERT: C 489 TYR cc_start: 0.5005 (t80) cc_final: 0.4557 (t80) REVERT: C 490 TYR cc_start: 0.4210 (m-80) cc_final: 0.3934 (m-10) REVERT: c 86 MET cc_start: 0.8624 (ttm) cc_final: 0.8381 (ttm) outliers start: 458 outliers final: 294 residues processed: 2550 average time/residue: 0.8838 time to fit residues: 3928.9064 Evaluate side-chains 2154 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1837 time to evaluate : 8.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 292 ILE Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 472 VAL Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain V residue 490 TYR Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain P residue 64 PHE Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 376 ASN Chi-restraints excluded: chain P residue 431 ASN Chi-restraints excluded: chain P residue 471 LEU Chi-restraints excluded: chain P residue 503 VAL Chi-restraints excluded: chain P residue 507 ARG Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 48 THR Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain J residue 39 LEU Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 271 MET Chi-restraints excluded: chain J residue 312 ASN Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 450 VAL Chi-restraints excluded: chain J residue 455 ASN Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 101 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 73 SER Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 342 ASP Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 404 CYS Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain D residue 507 ARG Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 85 SER Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 107 ASN Chi-restraints excluded: chain d residue 146 LEU Chi-restraints excluded: chain W residue 5 LEU Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 72 HIS Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 60 VAL Chi-restraints excluded: chain w residue 98 THR Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 137 GLU Chi-restraints excluded: chain w residue 147 VAL Chi-restraints excluded: chain Q residue 64 PHE Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 243 TYR Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 365 ASP Chi-restraints excluded: chain Q residue 421 LEU Chi-restraints excluded: chain Q residue 471 LEU Chi-restraints excluded: chain Q residue 503 VAL Chi-restraints excluded: chain q residue 48 THR Chi-restraints excluded: chain q residue 54 VAL Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 107 ASN Chi-restraints excluded: chain q residue 135 LEU Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 455 ASN Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain k residue 43 GLN Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 292 ILE Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 370 VAL Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 442 SER Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 451 VAL Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 490 TYR Chi-restraints excluded: chain x residue 9 VAL Chi-restraints excluded: chain x residue 60 VAL Chi-restraints excluded: chain x residue 139 ILE Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 341 PHE Chi-restraints excluded: chain R residue 348 SER Chi-restraints excluded: chain R residue 415 VAL Chi-restraints excluded: chain R residue 471 LEU Chi-restraints excluded: chain r residue 48 THR Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 135 LEU Chi-restraints excluded: chain r residue 137 GLU Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 341 PHE Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 455 ASN Chi-restraints excluded: chain l residue 36 GLU Chi-restraints excluded: chain l residue 43 GLN Chi-restraints excluded: chain l residue 101 VAL Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 73 SER Chi-restraints excluded: chain F residue 251 THR Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 342 ASP Chi-restraints excluded: chain F residue 360 ILE Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 442 SER Chi-restraints excluded: chain f residue 7 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 60 VAL Chi-restraints excluded: chain f residue 102 MET Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain f residue 146 LEU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 292 ILE Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain S residue 510 CYS Chi-restraints excluded: chain s residue 9 VAL Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 60 VAL Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain M residue 64 PHE Chi-restraints excluded: chain M residue 77 PHE Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 365 ASP Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 48 THR Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 135 LEU Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 88 VAL Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 271 MET Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 455 ASN Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 73 SER Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 279 ILE Chi-restraints excluded: chain A residue 327 ASP Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 404 CYS Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 75 SER Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain T residue 5 LEU Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain t residue 60 VAL Chi-restraints excluded: chain t residue 98 THR Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 GLU Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 64 PHE Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 243 TYR Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 348 SER Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 471 LEU Chi-restraints excluded: chain N residue 518 LYS Chi-restraints excluded: chain n residue 48 THR Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 455 ASN Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain h residue 37 GLN Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 51 VAL Chi-restraints excluded: chain B residue 79 ASN Chi-restraints excluded: chain B residue 87 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 292 ILE Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 404 CYS Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 442 SER Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 335 TYR Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 451 VAL Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 475 TRP Chi-restraints excluded: chain U residue 490 TYR Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 98 THR Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 139 ILE Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 341 PHE Chi-restraints excluded: chain O residue 471 LEU Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 135 LEU Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 333 LEU Chi-restraints excluded: chain I residue 341 PHE Chi-restraints excluded: chain I residue 360 ILE Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 450 VAL Chi-restraints excluded: chain I residue 455 ASN Chi-restraints excluded: chain i residue 36 GLU Chi-restraints excluded: chain i residue 101 VAL Chi-restraints excluded: chain i residue 105 GLU Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 73 SER Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 342 ASP Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 442 SER Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 146 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 617 optimal weight: 20.0000 chunk 344 optimal weight: 1.9990 chunk 925 optimal weight: 5.9990 chunk 756 optimal weight: 7.9990 chunk 306 optimal weight: 8.9990 chunk 1113 optimal weight: 0.7980 chunk 1202 optimal weight: 2.9990 chunk 991 optimal weight: 0.6980 chunk 1104 optimal weight: 0.0670 chunk 379 optimal weight: 9.9990 chunk 893 optimal weight: 0.9990 overall best weight: 0.9122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 294 HIS V 394 GLN v 34 GLN v 52 ASN ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 45 ASN p 80 GLN ** J 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 431 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 GLN ** d 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 237 HIS W 394 GLN ** w 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 14 ASN ** q 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 46 GLN k 52 ASN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 18 GLN x 46 GLN x 52 ASN ** R 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 52 ASN ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 431 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 52 ASN ** s 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 ASN ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 116 ASN a 37 GLN ** a 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 237 HIS T 394 GLN t 34 GLN t 45 ASN t 46 GLN t 113 ASN ** t 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 67 GLN ** H 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 46 GLN h 52 ASN h 116 ASN ** B 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 28 ASN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 18 GLN u 28 ASN u 46 GLN ** u 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 52 ASN C 311 GLN ** c 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6877 moved from start: 0.4731 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 98640 Z= 0.213 Angle : 0.715 9.364 134400 Z= 0.384 Chirality : 0.049 0.229 14712 Planarity : 0.005 0.053 17784 Dihedral : 5.854 49.405 13661 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 13.28 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.52 % Favored : 92.33 % Rotamer: Outliers : 4.52 % Allowed : 14.12 % Favored : 81.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.60 (0.07), residues: 12288 helix: 0.47 (0.09), residues: 3066 sheet: 0.06 (0.12), residues: 1884 loop : -2.18 (0.07), residues: 7338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP R 319 HIS 0.009 0.001 HIS S 237 PHE 0.025 0.002 PHE a 143 TYR 0.041 0.002 TYR w 26 ARG 0.017 0.001 ARG X 406 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2522 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 460 poor density : 2062 time to evaluate : 9.540 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: V 486 ASP cc_start: 0.7700 (m-30) cc_final: 0.7463 (m-30) REVERT: v 72 MET cc_start: 0.8232 (mmt) cc_final: 0.7766 (mmm) REVERT: v 89 ARG cc_start: 0.6036 (tmm160) cc_final: 0.5703 (tpp80) REVERT: v 112 TRP cc_start: 0.6688 (m100) cc_final: 0.6457 (m-90) REVERT: v 140 THR cc_start: 0.8604 (m) cc_final: 0.8283 (p) REVERT: v 141 ILE cc_start: 0.9076 (mp) cc_final: 0.8591 (tt) REVERT: P 361 TRP cc_start: 0.6229 (m-10) cc_final: 0.5977 (m-10) REVERT: P 471 LEU cc_start: 0.8546 (OUTLIER) cc_final: 0.8330 (mt) REVERT: P 507 ARG cc_start: 0.4465 (OUTLIER) cc_final: 0.3663 (mtm180) REVERT: p 41 ARG cc_start: 0.6654 (ttp-170) cc_final: 0.6166 (ttp-170) REVERT: p 42 TYR cc_start: 0.6873 (t80) cc_final: 0.5428 (t80) REVERT: J 330 TYR cc_start: 0.7235 (m-80) cc_final: 0.6913 (m-80) REVERT: J 408 PHE cc_start: 0.6792 (OUTLIER) cc_final: 0.6297 (m-80) REVERT: J 451 VAL cc_start: 0.2874 (t) cc_final: 0.2217 (t) REVERT: J 489 TYR cc_start: 0.8618 (p90) cc_final: 0.7391 (p90) REVERT: j 28 ASN cc_start: 0.7905 (t0) cc_final: 0.7633 (t0) REVERT: j 33 LEU cc_start: 0.8911 (tp) cc_final: 0.8679 (tp) REVERT: j 95 LYS cc_start: 0.8268 (mtpt) cc_final: 0.7644 (mtpt) REVERT: j 128 LYS cc_start: 0.8961 (ttmm) cc_final: 0.8664 (ttmm) REVERT: D 339 LYS cc_start: 0.7293 (tttt) cc_final: 0.7086 (ttmt) REVERT: D 376 ASN cc_start: 0.7552 (t0) cc_final: 0.7143 (t0) REVERT: D 388 GLN cc_start: 0.7783 (tm-30) cc_final: 0.7547 (tm-30) REVERT: d 57 MET cc_start: 0.6311 (mtt) cc_final: 0.6088 (mtt) REVERT: W 68 TYR cc_start: 0.4778 (p90) cc_final: 0.3843 (p90) REVERT: W 306 ASP cc_start: 0.7148 (OUTLIER) cc_final: 0.6143 (p0) REVERT: w 15 PHE cc_start: 0.7098 (t80) cc_final: 0.6808 (t80) REVERT: w 112 TRP cc_start: 0.6723 (m100) cc_final: 0.6185 (m-90) REVERT: Q 61 PHE cc_start: 0.3848 (t80) cc_final: 0.2437 (t80) REVERT: Q 371 HIS cc_start: 0.5039 (m90) cc_final: 0.4731 (m90) REVERT: Q 441 GLU cc_start: 0.7353 (tm-30) cc_final: 0.7037 (tm-30) REVERT: q 34 GLN cc_start: 0.7755 (tp40) cc_final: 0.7520 (tp-100) REVERT: q 78 PHE cc_start: 0.8614 (m-10) cc_final: 0.8390 (m-10) REVERT: K 322 GLU cc_start: 0.6282 (tm-30) cc_final: 0.6021 (mp0) REVERT: K 333 LEU cc_start: 0.5244 (tp) cc_final: 0.4749 (pt) REVERT: K 387 LEU cc_start: 0.8069 (mp) cc_final: 0.7327 (tp) REVERT: K 489 TYR cc_start: 0.8336 (p90) cc_final: 0.7312 (p90) REVERT: k 26 TYR cc_start: 0.7304 (p90) cc_final: 0.7039 (p90) REVERT: k 68 VAL cc_start: 0.8445 (t) cc_final: 0.8228 (p) REVERT: k 126 THR cc_start: 0.8701 (m) cc_final: 0.8286 (t) REVERT: E 46 ASN cc_start: 0.7755 (p0) cc_final: 0.7410 (t0) REVERT: E 264 MET cc_start: 0.6797 (pmm) cc_final: 0.6398 (ptp) REVERT: E 400 ILE cc_start: 0.7607 (OUTLIER) cc_final: 0.7403 (mt) REVERT: e 7 GLU cc_start: 0.6081 (pt0) cc_final: 0.5792 (pt0) REVERT: e 121 LYS cc_start: 0.8227 (ttmt) cc_final: 0.7927 (tttt) REVERT: X 335 TYR cc_start: 0.6118 (OUTLIER) cc_final: 0.4944 (t80) REVERT: X 476 ARG cc_start: 0.7142 (tpm170) cc_final: 0.6524 (tpp-160) REVERT: x 112 TRP cc_start: 0.6945 (m100) cc_final: 0.6731 (m-90) REVERT: x 141 ILE cc_start: 0.8861 (mp) cc_final: 0.8592 (tt) REVERT: R 377 GLU cc_start: 0.7637 (tp30) cc_final: 0.7295 (tp30) REVERT: R 380 ARG cc_start: 0.7162 (mmt90) cc_final: 0.6606 (mtp180) REVERT: r 56 LEU cc_start: 0.7370 (mt) cc_final: 0.6824 (mt) REVERT: r 90 MET cc_start: 0.5041 (ppp) cc_final: 0.4762 (ppp) REVERT: L 78 PHE cc_start: 0.7750 (m-80) cc_final: 0.7009 (m-10) REVERT: L 79 ASN cc_start: 0.7763 (m-40) cc_final: 0.7186 (t0) REVERT: L 243 TYR cc_start: 0.6352 (t80) cc_final: 0.5392 (t80) REVERT: L 298 MET cc_start: 0.7222 (tpp) cc_final: 0.6845 (mmt) REVERT: L 326 TYR cc_start: 0.7620 (m-10) cc_final: 0.7390 (m-10) REVERT: L 333 LEU cc_start: 0.6011 (OUTLIER) cc_final: 0.5281 (pt) REVERT: L 387 LEU cc_start: 0.7925 (mp) cc_final: 0.7451 (tp) REVERT: L 408 PHE cc_start: 0.7338 (OUTLIER) cc_final: 0.6716 (m-80) REVERT: L 489 TYR cc_start: 0.8189 (p90) cc_final: 0.6961 (p90) REVERT: l 46 GLN cc_start: 0.5962 (OUTLIER) cc_final: 0.5653 (pm20) REVERT: F 376 ASN cc_start: 0.6630 (t0) cc_final: 0.6239 (t0) REVERT: F 390 THR cc_start: 0.8443 (m) cc_final: 0.8232 (p) REVERT: f 44 GLN cc_start: 0.6269 (mt0) cc_final: 0.6066 (pp30) REVERT: f 72 MET cc_start: 0.8001 (mtp) cc_final: 0.7799 (mtp) REVERT: f 116 ASN cc_start: 0.5722 (t0) cc_final: 0.5344 (t0) REVERT: s 110 LYS cc_start: 0.8660 (mttt) cc_final: 0.8322 (mttp) REVERT: s 140 THR cc_start: 0.8413 (m) cc_final: 0.8082 (p) REVERT: s 149 GLU cc_start: 0.7313 (tp30) cc_final: 0.6645 (mt-10) REVERT: M 430 LEU cc_start: 0.8515 (mt) cc_final: 0.8051 (tp) REVERT: m 41 ARG cc_start: 0.6689 (ttp-170) cc_final: 0.6297 (ttp-170) REVERT: m 42 TYR cc_start: 0.6934 (t80) cc_final: 0.5538 (t80) REVERT: m 114 LEU cc_start: 0.7312 (tp) cc_final: 0.7051 (tp) REVERT: G 78 PHE cc_start: 0.7541 (m-80) cc_final: 0.7323 (m-10) REVERT: G 408 PHE cc_start: 0.6754 (OUTLIER) cc_final: 0.6358 (m-80) REVERT: G 489 TYR cc_start: 0.8656 (p90) cc_final: 0.7487 (p90) REVERT: g 146 LEU cc_start: 0.8386 (tp) cc_final: 0.7921 (tp) REVERT: A 46 ASN cc_start: 0.7787 (p0) cc_final: 0.7307 (t0) REVERT: A 339 LYS cc_start: 0.7247 (tttt) cc_final: 0.6966 (ttmt) REVERT: A 376 ASN cc_start: 0.7610 (t0) cc_final: 0.7368 (t0) REVERT: A 388 GLN cc_start: 0.7855 (tm-30) cc_final: 0.7529 (tm-30) REVERT: A 400 ILE cc_start: 0.7644 (OUTLIER) cc_final: 0.7301 (mt) REVERT: a 7 GLU cc_start: 0.6681 (OUTLIER) cc_final: 0.6309 (mt-10) REVERT: a 116 ASN cc_start: 0.5624 (t0) cc_final: 0.5220 (t0) REVERT: T 68 TYR cc_start: 0.4566 (p90) cc_final: 0.3747 (p90) REVERT: T 306 ASP cc_start: 0.7135 (OUTLIER) cc_final: 0.6139 (p0) REVERT: t 15 PHE cc_start: 0.7110 (t80) cc_final: 0.6800 (t80) REVERT: t 140 THR cc_start: 0.8347 (m) cc_final: 0.8066 (p) REVERT: N 89 ARG cc_start: 0.5306 (tpp-160) cc_final: 0.4407 (ttt-90) REVERT: n 41 ARG cc_start: 0.6804 (ttp-170) cc_final: 0.6549 (ttp-170) REVERT: n 78 PHE cc_start: 0.8480 (m-10) cc_final: 0.8251 (m-10) REVERT: H 77 PHE cc_start: 0.7124 (m-80) cc_final: 0.6840 (m-10) REVERT: H 260 ASP cc_start: 0.6036 (OUTLIER) cc_final: 0.5308 (t0) REVERT: H 333 LEU cc_start: 0.5306 (tp) cc_final: 0.5092 (pt) REVERT: H 489 TYR cc_start: 0.8378 (p90) cc_final: 0.7148 (p90) REVERT: h 68 VAL cc_start: 0.8202 (t) cc_final: 0.7941 (p) REVERT: B 46 ASN cc_start: 0.7772 (p0) cc_final: 0.7107 (t0) REVERT: B 365 ASP cc_start: 0.6390 (m-30) cc_final: 0.5738 (p0) REVERT: B 376 ASN cc_start: 0.6780 (t0) cc_final: 0.6497 (t0) REVERT: B 433 ARG cc_start: 0.7921 (OUTLIER) cc_final: 0.7525 (tpp-160) REVERT: b 115 ARG cc_start: 0.5709 (OUTLIER) cc_final: 0.5094 (ptm160) REVERT: b 121 LYS cc_start: 0.8156 (ttmt) cc_final: 0.7849 (tttt) REVERT: b 143 PHE cc_start: 0.5001 (t80) cc_final: 0.4658 (t80) REVERT: U 335 TYR cc_start: 0.5859 (OUTLIER) cc_final: 0.4797 (t80) REVERT: U 476 ARG cc_start: 0.7077 (tpm170) cc_final: 0.6421 (tpp-160) REVERT: u 112 TRP cc_start: 0.6945 (m100) cc_final: 0.6527 (m-90) REVERT: u 141 ILE cc_start: 0.8903 (mp) cc_final: 0.8636 (tt) REVERT: O 50 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7742 (mp) REVERT: O 246 ASP cc_start: 0.7957 (t70) cc_final: 0.7644 (t70) REVERT: O 271 MET cc_start: 0.7049 (tpp) cc_final: 0.6732 (tpt) REVERT: O 377 GLU cc_start: 0.7713 (tp30) cc_final: 0.7367 (tp30) REVERT: O 380 ARG cc_start: 0.7132 (mmt90) cc_final: 0.6567 (mtp180) REVERT: o 15 PHE cc_start: 0.6814 (m-80) cc_final: 0.6550 (m-80) REVERT: o 35 ILE cc_start: 0.7774 (mm) cc_final: 0.7451 (tp) REVERT: o 56 LEU cc_start: 0.7456 (mt) cc_final: 0.6926 (mt) REVERT: o 137 GLU cc_start: 0.7243 (OUTLIER) cc_final: 0.6815 (mt-10) REVERT: o 145 GLU cc_start: 0.7117 (mp0) cc_final: 0.6326 (mt-10) REVERT: I 78 PHE cc_start: 0.7658 (m-80) cc_final: 0.6933 (m-10) REVERT: I 79 ASN cc_start: 0.7695 (m-40) cc_final: 0.7176 (t0) REVERT: I 243 TYR cc_start: 0.6733 (t80) cc_final: 0.6339 (t80) REVERT: I 298 MET cc_start: 0.7160 (tpp) cc_final: 0.6879 (mmt) REVERT: I 333 LEU cc_start: 0.5895 (OUTLIER) cc_final: 0.5170 (pt) REVERT: I 408 PHE cc_start: 0.7213 (OUTLIER) cc_final: 0.6531 (m-80) REVERT: I 489 TYR cc_start: 0.8200 (p90) cc_final: 0.6863 (p90) REVERT: i 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7657 (mt-10) REVERT: C 507 ARG cc_start: 0.3795 (OUTLIER) cc_final: 0.3305 (ttp-170) outliers start: 460 outliers final: 265 residues processed: 2333 average time/residue: 0.8323 time to fit residues: 3363.5824 Evaluate side-chains 2077 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1789 time to evaluate : 7.954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 87 VAL Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 46 GLN Chi-restraints excluded: chain v residue 52 ASN Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 131 ASP Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 264 MET Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 305 ILE Chi-restraints excluded: chain P residue 471 LEU Chi-restraints excluded: chain P residue 503 VAL Chi-restraints excluded: chain P residue 507 ARG Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 48 THR Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain J residue 39 LEU Chi-restraints excluded: chain J residue 51 VAL Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 356 HIS Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 450 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain j residue 101 VAL Chi-restraints excluded: chain j residue 104 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 342 ASP Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 102 MET Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 107 ASN Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 51 VAL Chi-restraints excluded: chain W residue 87 VAL Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain W residue 490 TYR Chi-restraints excluded: chain w residue 98 THR Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 243 TYR Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 391 ARG Chi-restraints excluded: chain Q residue 421 LEU Chi-restraints excluded: chain Q residue 503 VAL Chi-restraints excluded: chain q residue 48 THR Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 107 ASN Chi-restraints excluded: chain q residue 135 LEU Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 455 ASN Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain K residue 472 VAL Chi-restraints excluded: chain k residue 101 VAL Chi-restraints excluded: chain k residue 102 MET Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 370 VAL Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 400 ILE Chi-restraints excluded: chain e residue 26 TYR Chi-restraints excluded: chain e residue 68 VAL Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 102 MET Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 338 ILE Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 451 VAL Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 490 TYR Chi-restraints excluded: chain x residue 9 VAL Chi-restraints excluded: chain x residue 20 ASP Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 98 THR Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 372 LYS Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 48 THR Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 137 GLU Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 312 ASN Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain l residue 43 GLN Chi-restraints excluded: chain l residue 46 GLN Chi-restraints excluded: chain l residue 101 VAL Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 249 ASP Chi-restraints excluded: chain F residue 251 THR Chi-restraints excluded: chain F residue 265 VAL Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 291 LEU Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 360 ILE Chi-restraints excluded: chain f residue 102 MET Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 28 ASN Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 48 THR Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain s residue 131 ASP Chi-restraints excluded: chain M residue 77 PHE Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 48 THR Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 135 LEU Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 88 VAL Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 51 VAL Chi-restraints excluded: chain T residue 87 VAL Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 98 THR Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 114 LEU Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 243 TYR Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 48 THR Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain H residue 408 PHE Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 497 THR Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain h residue 101 VAL Chi-restraints excluded: chain h residue 102 MET Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 51 VAL Chi-restraints excluded: chain B residue 79 ASN Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 433 ARG Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 107 ASN Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 335 TYR Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 475 TRP Chi-restraints excluded: chain U residue 490 TYR Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 49 THR Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 98 THR Chi-restraints excluded: chain u residue 114 LEU Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain O residue 50 LEU Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 333 LEU Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 450 VAL Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain i residue 14 ASN Chi-restraints excluded: chain i residue 101 VAL Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain i residue 105 GLU Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain C residue 507 ARG Chi-restraints excluded: chain c residue 7 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 1100 optimal weight: 6.9990 chunk 837 optimal weight: 0.9990 chunk 577 optimal weight: 3.9990 chunk 123 optimal weight: 1.9990 chunk 531 optimal weight: 6.9990 chunk 747 optimal weight: 2.9990 chunk 1117 optimal weight: 5.9990 chunk 1183 optimal weight: 20.0000 chunk 583 optimal weight: 9.9990 chunk 1059 optimal weight: 0.0270 chunk 318 optimal weight: 20.0000 overall best weight: 2.0046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 237 HIS v 18 GLN v 45 ASN v 52 ASN ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 376 ASN ** J 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 52 ASN ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 72 HIS W 79 ASN ** w 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 52 ASN ** Q 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 398 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 34 GLN ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 28 ASN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 394 GLN X 483 GLN ** x 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 46 GLN r 67 GLN ** L 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 52 ASN F 294 HIS ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 394 GLN f 37 GLN ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 79 ASN ** t 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 398 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 52 ASN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 44 GLN ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 483 GLN ** u 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 46 GLN ** u 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 67 GLN ** I 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 46 ASN C 311 GLN c 37 GLN c 44 GLN ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6945 moved from start: 0.5221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 98640 Z= 0.222 Angle : 0.690 11.954 134400 Z= 0.367 Chirality : 0.049 0.255 14712 Planarity : 0.005 0.060 17784 Dihedral : 5.698 50.481 13660 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 13.78 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.91 % Favored : 91.93 % Rotamer: Outliers : 4.89 % Allowed : 15.17 % Favored : 79.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.65 (0.07), residues: 12288 helix: 0.66 (0.09), residues: 3048 sheet: -0.05 (0.12), residues: 1878 loop : -2.30 (0.06), residues: 7362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP R 319 HIS 0.007 0.001 HIS S 237 PHE 0.030 0.002 PHE s 143 TYR 0.036 0.002 TYR w 26 ARG 0.010 0.001 ARG j 94 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2388 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 1890 time to evaluate : 8.069 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: v 72 MET cc_start: 0.8137 (mmt) cc_final: 0.7592 (mmm) REVERT: v 112 TRP cc_start: 0.6646 (m100) cc_final: 0.6431 (m-90) REVERT: v 140 THR cc_start: 0.8761 (m) cc_final: 0.8523 (p) REVERT: v 141 ILE cc_start: 0.9238 (mp) cc_final: 0.8582 (tt) REVERT: P 507 ARG cc_start: 0.5254 (OUTLIER) cc_final: 0.4117 (mtm180) REVERT: p 7 GLU cc_start: 0.8816 (pm20) cc_final: 0.8336 (pm20) REVERT: p 41 ARG cc_start: 0.6044 (ttp-170) cc_final: 0.5714 (ttp-170) REVERT: p 95 LYS cc_start: 0.7511 (mmtt) cc_final: 0.7039 (mmtt) REVERT: J 330 TYR cc_start: 0.7271 (m-80) cc_final: 0.6957 (m-80) REVERT: J 408 PHE cc_start: 0.6775 (OUTLIER) cc_final: 0.6401 (m-80) REVERT: J 489 TYR cc_start: 0.8648 (p90) cc_final: 0.7219 (p90) REVERT: j 95 LYS cc_start: 0.8232 (mtpt) cc_final: 0.7672 (mtpt) REVERT: D 68 TYR cc_start: 0.4192 (t80) cc_final: 0.3819 (t80) REVERT: D 339 LYS cc_start: 0.7226 (tttt) cc_final: 0.6898 (ttmt) REVERT: D 376 ASN cc_start: 0.7666 (t0) cc_final: 0.7181 (t0) REVERT: D 388 GLN cc_start: 0.8060 (tm-30) cc_final: 0.7734 (tm-30) REVERT: d 44 GLN cc_start: 0.6048 (OUTLIER) cc_final: 0.5608 (pp30) REVERT: d 86 MET cc_start: 0.8236 (ttm) cc_final: 0.7926 (mmm) REVERT: W 68 TYR cc_start: 0.4850 (p90) cc_final: 0.3908 (p90) REVERT: W 306 ASP cc_start: 0.7205 (OUTLIER) cc_final: 0.6133 (p0) REVERT: w 112 TRP cc_start: 0.6710 (m100) cc_final: 0.6248 (m-90) REVERT: Q 61 PHE cc_start: 0.3929 (t80) cc_final: 0.2475 (t80) REVERT: Q 371 HIS cc_start: 0.5185 (m90) cc_final: 0.4925 (m170) REVERT: Q 393 GLU cc_start: 0.6206 (mt-10) cc_final: 0.5963 (mt-10) REVERT: Q 441 GLU cc_start: 0.7199 (tm-30) cc_final: 0.6960 (tm-30) REVERT: Q 481 PHE cc_start: 0.4548 (m-80) cc_final: 0.4203 (m-80) REVERT: q 6 PRO cc_start: 0.8487 (Cg_endo) cc_final: 0.8126 (Cg_exo) REVERT: K 333 LEU cc_start: 0.5303 (tp) cc_final: 0.4789 (pt) REVERT: K 387 LEU cc_start: 0.7888 (mp) cc_final: 0.7291 (tp) REVERT: K 489 TYR cc_start: 0.8342 (p90) cc_final: 0.7100 (p90) REVERT: k 68 VAL cc_start: 0.8531 (t) cc_final: 0.8288 (p) REVERT: k 95 LYS cc_start: 0.8296 (mtpt) cc_final: 0.7715 (mtpt) REVERT: k 126 THR cc_start: 0.8807 (m) cc_final: 0.8110 (m) REVERT: E 46 ASN cc_start: 0.7778 (p0) cc_final: 0.7437 (t0) REVERT: e 7 GLU cc_start: 0.5863 (pt0) cc_final: 0.5510 (pt0) REVERT: e 55 THR cc_start: 0.5455 (OUTLIER) cc_final: 0.4760 (p) REVERT: e 84 ASP cc_start: 0.7692 (m-30) cc_final: 0.7467 (m-30) REVERT: e 121 LYS cc_start: 0.8400 (ttmt) cc_final: 0.8135 (tttt) REVERT: X 271 MET cc_start: 0.4782 (tpp) cc_final: 0.4165 (tpp) REVERT: X 335 TYR cc_start: 0.5569 (OUTLIER) cc_final: 0.4736 (t80) REVERT: X 476 ARG cc_start: 0.7329 (tpm170) cc_final: 0.6592 (tpp-160) REVERT: x 141 ILE cc_start: 0.8905 (mp) cc_final: 0.8600 (tt) REVERT: R 377 GLU cc_start: 0.7625 (tp30) cc_final: 0.7244 (tp30) REVERT: R 483 GLN cc_start: 0.7636 (pm20) cc_final: 0.7397 (tm-30) REVERT: r 56 LEU cc_start: 0.7410 (mt) cc_final: 0.7036 (mt) REVERT: r 137 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.6854 (mt-10) REVERT: L 78 PHE cc_start: 0.7888 (m-80) cc_final: 0.7351 (m-10) REVERT: L 79 ASN cc_start: 0.7789 (m-40) cc_final: 0.7178 (t0) REVERT: L 243 TYR cc_start: 0.6366 (t80) cc_final: 0.5779 (t80) REVERT: L 298 MET cc_start: 0.7174 (tpp) cc_final: 0.6878 (mmt) REVERT: L 333 LEU cc_start: 0.5918 (OUTLIER) cc_final: 0.5328 (pt) REVERT: L 387 LEU cc_start: 0.7923 (mp) cc_final: 0.7443 (tp) REVERT: L 408 PHE cc_start: 0.7331 (OUTLIER) cc_final: 0.6786 (m-80) REVERT: L 489 TYR cc_start: 0.8363 (p90) cc_final: 0.6990 (p90) REVERT: F 376 ASN cc_start: 0.6611 (t0) cc_final: 0.5896 (t0) REVERT: S 489 TYR cc_start: 0.8099 (p90) cc_final: 0.7707 (p90) REVERT: s 86 MET cc_start: 0.8092 (ttm) cc_final: 0.7851 (ttt) REVERT: M 430 LEU cc_start: 0.8488 (mt) cc_final: 0.7968 (tp) REVERT: m 7 GLU cc_start: 0.8749 (pm20) cc_final: 0.8497 (pm20) REVERT: m 41 ARG cc_start: 0.6160 (ttp-170) cc_final: 0.5951 (ttp-170) REVERT: m 95 LYS cc_start: 0.7604 (mmtt) cc_final: 0.7050 (mmtt) REVERT: m 114 LEU cc_start: 0.7411 (tp) cc_final: 0.7142 (tp) REVERT: G 78 PHE cc_start: 0.7633 (m-80) cc_final: 0.7365 (m-10) REVERT: G 333 LEU cc_start: 0.5417 (tp) cc_final: 0.4855 (pt) REVERT: G 408 PHE cc_start: 0.6776 (OUTLIER) cc_final: 0.6380 (m-80) REVERT: g 33 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8539 (tp) REVERT: g 95 LYS cc_start: 0.8022 (mtpt) cc_final: 0.7751 (mtpt) REVERT: A 46 ASN cc_start: 0.7812 (p0) cc_final: 0.7334 (t0) REVERT: A 339 LYS cc_start: 0.7370 (tttt) cc_final: 0.7053 (ttmt) REVERT: A 388 GLN cc_start: 0.7999 (tm-30) cc_final: 0.7685 (tm-30) REVERT: A 400 ILE cc_start: 0.7703 (OUTLIER) cc_final: 0.7386 (mt) REVERT: a 55 THR cc_start: 0.4772 (OUTLIER) cc_final: 0.4554 (p) REVERT: T 1 MET cc_start: 0.8001 (ptp) cc_final: 0.7784 (ptp) REVERT: T 68 TYR cc_start: 0.4613 (p90) cc_final: 0.3790 (p90) REVERT: T 306 ASP cc_start: 0.7176 (OUTLIER) cc_final: 0.6193 (p0) REVERT: N 393 GLU cc_start: 0.6255 (mt-10) cc_final: 0.6017 (mt-10) REVERT: N 481 PHE cc_start: 0.4433 (m-80) cc_final: 0.4058 (m-80) REVERT: n 6 PRO cc_start: 0.8532 (Cg_endo) cc_final: 0.8129 (Cg_exo) REVERT: H 57 TYR cc_start: 0.8822 (t80) cc_final: 0.8615 (t80) REVERT: H 77 PHE cc_start: 0.6831 (m-80) cc_final: 0.6428 (m-10) REVERT: H 243 TYR cc_start: 0.6749 (t80) cc_final: 0.6043 (t80) REVERT: H 333 LEU cc_start: 0.5527 (tp) cc_final: 0.5323 (pt) REVERT: H 489 TYR cc_start: 0.8459 (p90) cc_final: 0.7062 (p90) REVERT: h 26 TYR cc_start: 0.7560 (p90) cc_final: 0.7197 (p90) REVERT: B 46 ASN cc_start: 0.7763 (p0) cc_final: 0.7290 (t0) REVERT: B 251 THR cc_start: 0.6965 (m) cc_final: 0.6580 (m) REVERT: B 365 ASP cc_start: 0.6414 (m-30) cc_final: 0.5844 (p0) REVERT: b 44 GLN cc_start: 0.6405 (pt0) cc_final: 0.6140 (pt0) REVERT: b 115 ARG cc_start: 0.5945 (OUTLIER) cc_final: 0.5154 (ptm160) REVERT: b 116 ASN cc_start: 0.6396 (t0) cc_final: 0.5672 (t0) REVERT: b 143 PHE cc_start: 0.4973 (t80) cc_final: 0.4671 (t80) REVERT: U 271 MET cc_start: 0.4943 (tpp) cc_final: 0.4291 (tpp) REVERT: U 335 TYR cc_start: 0.5620 (OUTLIER) cc_final: 0.4855 (t80) REVERT: U 476 ARG cc_start: 0.7300 (tpm170) cc_final: 0.6562 (tpp-160) REVERT: u 94 ARG cc_start: 0.6836 (ttt180) cc_final: 0.6629 (ttt180) REVERT: u 112 TRP cc_start: 0.6903 (m100) cc_final: 0.6676 (m-90) REVERT: u 141 ILE cc_start: 0.8890 (mp) cc_final: 0.8587 (tt) REVERT: O 377 GLU cc_start: 0.7786 (tp30) cc_final: 0.7445 (tp30) REVERT: o 56 LEU cc_start: 0.7522 (mt) cc_final: 0.7261 (mt) REVERT: o 90 MET cc_start: 0.5472 (ppp) cc_final: 0.5080 (ppp) REVERT: o 137 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.6927 (mt-10) REVERT: o 145 GLU cc_start: 0.7039 (mp0) cc_final: 0.6234 (mt-10) REVERT: I 78 PHE cc_start: 0.7798 (m-80) cc_final: 0.7345 (m-10) REVERT: I 79 ASN cc_start: 0.7693 (m-40) cc_final: 0.7214 (t0) REVERT: I 298 MET cc_start: 0.6974 (tpp) cc_final: 0.6731 (mmt) REVERT: I 333 LEU cc_start: 0.5776 (OUTLIER) cc_final: 0.5264 (pt) REVERT: I 408 PHE cc_start: 0.7312 (OUTLIER) cc_final: 0.6724 (m-80) REVERT: I 489 TYR cc_start: 0.8284 (p90) cc_final: 0.6873 (p90) REVERT: C 376 ASN cc_start: 0.7015 (t0) cc_final: 0.6714 (t0) REVERT: C 507 ARG cc_start: 0.4376 (OUTLIER) cc_final: 0.3978 (ttp-170) REVERT: c 55 THR cc_start: 0.4805 (OUTLIER) cc_final: 0.4490 (p) outliers start: 498 outliers final: 360 residues processed: 2170 average time/residue: 0.8645 time to fit residues: 3279.7185 Evaluate side-chains 2140 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 1759 time to evaluate : 7.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 87 VAL Chi-restraints excluded: chain V residue 292 ILE Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 472 VAL Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain V residue 490 TYR Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 305 ILE Chi-restraints excluded: chain P residue 348 SER Chi-restraints excluded: chain P residue 376 ASN Chi-restraints excluded: chain P residue 489 TYR Chi-restraints excluded: chain P residue 503 VAL Chi-restraints excluded: chain P residue 507 ARG Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 137 GLU Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain J residue 39 LEU Chi-restraints excluded: chain J residue 51 VAL Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 312 ASN Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 356 HIS Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 450 VAL Chi-restraints excluded: chain J residue 472 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 52 ASN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain j residue 92 THR Chi-restraints excluded: chain j residue 104 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 251 THR Chi-restraints excluded: chain D residue 262 ILE Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 404 CYS Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 44 GLN Chi-restraints excluded: chain d residue 52 ASN Chi-restraints excluded: chain d residue 55 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 84 ASP Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 107 ASN Chi-restraints excluded: chain d residue 141 ILE Chi-restraints excluded: chain W residue 5 LEU Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 51 VAL Chi-restraints excluded: chain W residue 72 HIS Chi-restraints excluded: chain W residue 87 VAL Chi-restraints excluded: chain W residue 257 GLU Chi-restraints excluded: chain W residue 302 VAL Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 404 CYS Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain w residue 46 GLN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 98 THR Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 243 TYR Chi-restraints excluded: chain Q residue 265 VAL Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 391 ARG Chi-restraints excluded: chain Q residue 489 TYR Chi-restraints excluded: chain Q residue 503 VAL Chi-restraints excluded: chain q residue 48 THR Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 107 ASN Chi-restraints excluded: chain q residue 116 ASN Chi-restraints excluded: chain q residue 126 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 11 VAL Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 455 ASN Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain K residue 472 VAL Chi-restraints excluded: chain K residue 497 THR Chi-restraints excluded: chain k residue 14 ASN Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 102 MET Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 370 VAL Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 472 VAL Chi-restraints excluded: chain e residue 52 ASN Chi-restraints excluded: chain e residue 55 THR Chi-restraints excluded: chain e residue 68 VAL Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain e residue 102 MET Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 338 ILE Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 490 TYR Chi-restraints excluded: chain x residue 20 ASP Chi-restraints excluded: chain x residue 49 THR Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 80 GLN Chi-restraints excluded: chain x residue 95 LYS Chi-restraints excluded: chain x residue 98 THR Chi-restraints excluded: chain x residue 102 MET Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 348 SER Chi-restraints excluded: chain R residue 489 TYR Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 63 ASP Chi-restraints excluded: chain r residue 67 GLN Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 137 GLU Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 11 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 312 ASN Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain L residue 497 THR Chi-restraints excluded: chain l residue 14 ASN Chi-restraints excluded: chain l residue 101 VAL Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 73 SER Chi-restraints excluded: chain F residue 249 ASP Chi-restraints excluded: chain F residue 251 THR Chi-restraints excluded: chain F residue 262 ILE Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 291 LEU Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 333 LEU Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 421 LEU Chi-restraints excluded: chain F residue 472 VAL Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 85 SER Chi-restraints excluded: chain f residue 102 MET Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 267 VAL Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 33 LEU Chi-restraints excluded: chain s residue 48 THR Chi-restraints excluded: chain s residue 52 ASN Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain M residue 77 PHE Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 135 LEU Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 357 VAL Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 472 VAL Chi-restraints excluded: chain G residue 497 THR Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 33 LEU Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 262 ILE Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 279 ILE Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 404 CYS Chi-restraints excluded: chain A residue 472 VAL Chi-restraints excluded: chain A residue 511 GLU Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 52 ASN Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 85 SER Chi-restraints excluded: chain a residue 102 MET Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 51 VAL Chi-restraints excluded: chain T residue 87 VAL Chi-restraints excluded: chain T residue 257 GLU Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 404 CYS Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain T residue 490 TYR Chi-restraints excluded: chain t residue 46 GLN Chi-restraints excluded: chain t residue 48 THR Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 98 THR Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 114 LEU Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 GLU Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 243 TYR Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 348 SER Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 442 SER Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 48 THR Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 63 ASP Chi-restraints excluded: chain n residue 67 GLN Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 126 THR Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain H residue 408 PHE Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 497 THR Chi-restraints excluded: chain h residue 14 ASN Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 101 VAL Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 51 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 404 CYS Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 442 SER Chi-restraints excluded: chain B residue 472 VAL Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 107 ASN Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 267 VAL Chi-restraints excluded: chain U residue 335 TYR Chi-restraints excluded: chain U residue 338 ILE Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 475 TRP Chi-restraints excluded: chain U residue 490 TYR Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 49 THR Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 80 GLN Chi-restraints excluded: chain u residue 98 THR Chi-restraints excluded: chain u residue 102 MET Chi-restraints excluded: chain u residue 114 LEU Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 GLU Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 348 SER Chi-restraints excluded: chain O residue 489 TYR Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 67 GLN Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 312 ASN Chi-restraints excluded: chain I residue 333 LEU Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 450 VAL Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain I residue 497 THR Chi-restraints excluded: chain I residue 511 GLU Chi-restraints excluded: chain i residue 14 ASN Chi-restraints excluded: chain i residue 68 VAL Chi-restraints excluded: chain i residue 101 VAL Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 73 SER Chi-restraints excluded: chain C residue 262 ILE Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 342 ASP Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 395 ASP Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain C residue 507 ARG Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 37 GLN Chi-restraints excluded: chain c residue 55 THR Chi-restraints excluded: chain c residue 68 VAL Chi-restraints excluded: chain c residue 85 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 985 optimal weight: 5.9990 chunk 671 optimal weight: 50.0000 chunk 17 optimal weight: 9.9990 chunk 880 optimal weight: 6.9990 chunk 488 optimal weight: 6.9990 chunk 1009 optimal weight: 6.9990 chunk 817 optimal weight: 0.9990 chunk 1 optimal weight: 20.0000 chunk 604 optimal weight: 3.9990 chunk 1061 optimal weight: 0.0870 chunk 298 optimal weight: 8.9990 overall best weight: 3.6166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** v 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 34 GLN ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 376 ASN ** p 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 52 ASN ** D 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 371 HIS ** w 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 ASN ** Q 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 455 ASN ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 294 HIS E 376 ASN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 18 GLN ** L 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 52 ASN ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 44 GLN ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 116 ASN S 371 HIS s 45 ASN s 67 GLN ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 371 HIS ** t 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 398 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 455 ASN h 34 GLN h 37 GLN h 52 ASN B 394 GLN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 52 ASN C 294 HIS C 394 GLN ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 113 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7058 moved from start: 0.5656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.113 98640 Z= 0.277 Angle : 0.711 13.840 134400 Z= 0.378 Chirality : 0.049 0.269 14712 Planarity : 0.005 0.053 17784 Dihedral : 5.700 52.076 13659 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 14.61 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.47 % Favored : 91.33 % Rotamer: Outliers : 5.37 % Allowed : 15.90 % Favored : 78.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % 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: -1.73 (0.07), residues: 12288 helix: 0.73 (0.10), residues: 3042 sheet: -0.01 (0.12), residues: 1860 loop : -2.44 (0.06), residues: 7386 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP O 319 HIS 0.037 0.001 HIS W 72 PHE 0.034 0.002 PHE t 143 TYR 0.044 0.002 TYR A 489 ARG 0.014 0.001 ARG k 94 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2391 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 546 poor density : 1845 time to evaluate : 8.017 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: v 28 ASN cc_start: 0.7948 (OUTLIER) cc_final: 0.7645 (p0) REVERT: v 72 MET cc_start: 0.7993 (mmt) cc_final: 0.7575 (mmm) REVERT: v 112 TRP cc_start: 0.6719 (m100) cc_final: 0.6442 (m-90) REVERT: v 141 ILE cc_start: 0.9249 (mp) cc_final: 0.8645 (tt) REVERT: p 41 ARG cc_start: 0.6101 (ttp-170) cc_final: 0.5871 (ttp-170) REVERT: p 42 TYR cc_start: 0.6321 (t80) cc_final: 0.5974 (t80) REVERT: p 95 LYS cc_start: 0.7538 (mmtt) cc_final: 0.6936 (mmtt) REVERT: J 408 PHE cc_start: 0.6776 (OUTLIER) cc_final: 0.6464 (m-80) REVERT: j 20 ASP cc_start: 0.6486 (t0) cc_final: 0.6246 (m-30) REVERT: j 95 LYS cc_start: 0.8187 (mtpt) cc_final: 0.7707 (mtpt) REVERT: D 339 LYS cc_start: 0.7389 (tttt) cc_final: 0.7009 (ttmt) REVERT: D 376 ASN cc_start: 0.7881 (t0) cc_final: 0.7370 (t0) REVERT: D 388 GLN cc_start: 0.8171 (tm-30) cc_final: 0.7770 (tm-30) REVERT: d 44 GLN cc_start: 0.6349 (OUTLIER) cc_final: 0.5771 (pp30) REVERT: W 1 MET cc_start: 0.8263 (ptp) cc_final: 0.8013 (ptp) REVERT: W 79 ASN cc_start: 0.8279 (t0) cc_final: 0.7815 (t0) REVERT: W 449 TRP cc_start: 0.7278 (m-10) cc_final: 0.7065 (m-10) REVERT: w 112 TRP cc_start: 0.6763 (m100) cc_final: 0.6193 (m-90) REVERT: Q 61 PHE cc_start: 0.3740 (t80) cc_final: 0.2219 (t80) REVERT: Q 393 GLU cc_start: 0.6572 (mt-10) cc_final: 0.6221 (mt-10) REVERT: Q 441 GLU cc_start: 0.7255 (tm-30) cc_final: 0.6994 (tm-30) REVERT: Q 481 PHE cc_start: 0.4820 (m-80) cc_final: 0.4476 (m-80) REVERT: q 25 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.7851 (tt0) REVERT: K 333 LEU cc_start: 0.5359 (tp) cc_final: 0.4858 (pt) REVERT: K 387 LEU cc_start: 0.7985 (mp) cc_final: 0.7329 (tp) REVERT: K 489 TYR cc_start: 0.8578 (p90) cc_final: 0.8298 (p90) REVERT: k 15 PHE cc_start: 0.7850 (m-80) cc_final: 0.7289 (m-80) REVERT: k 26 TYR cc_start: 0.7709 (p90) cc_final: 0.7497 (p90) REVERT: k 95 LYS cc_start: 0.8212 (mtpt) cc_final: 0.7739 (mtpt) REVERT: k 104 TYR cc_start: 0.5077 (p90) cc_final: 0.4855 (p90) REVERT: k 131 ASP cc_start: 0.7956 (m-30) cc_final: 0.7747 (m-30) REVERT: E 46 ASN cc_start: 0.7762 (p0) cc_final: 0.7423 (t0) REVERT: e 7 GLU cc_start: 0.5870 (OUTLIER) cc_final: 0.5645 (pt0) REVERT: e 26 TYR cc_start: 0.7000 (OUTLIER) cc_final: 0.6545 (p90) REVERT: e 104 TYR cc_start: 0.3521 (t80) cc_final: 0.3295 (t80) REVERT: X 257 GLU cc_start: 0.6135 (OUTLIER) cc_final: 0.5645 (mp0) REVERT: X 335 TYR cc_start: 0.6032 (OUTLIER) cc_final: 0.4987 (t80) REVERT: X 427 TRP cc_start: 0.6920 (m-90) cc_final: 0.6671 (m-90) REVERT: X 457 HIS cc_start: 0.6826 (p90) cc_final: 0.6622 (p90) REVERT: X 476 ARG cc_start: 0.7249 (tpm170) cc_final: 0.6653 (tpp-160) REVERT: R 377 GLU cc_start: 0.7705 (tp30) cc_final: 0.7254 (tp30) REVERT: R 483 GLN cc_start: 0.7739 (pm20) cc_final: 0.7496 (tm-30) REVERT: r 36 GLU cc_start: 0.7250 (pp20) cc_final: 0.7021 (pp20) REVERT: r 56 LEU cc_start: 0.7582 (OUTLIER) cc_final: 0.7217 (mt) REVERT: r 90 MET cc_start: 0.6494 (ppp) cc_final: 0.6278 (ppp) REVERT: L 78 PHE cc_start: 0.8018 (m-80) cc_final: 0.7568 (m-10) REVERT: L 79 ASN cc_start: 0.7938 (m-40) cc_final: 0.7351 (t0) REVERT: L 243 TYR cc_start: 0.6551 (t80) cc_final: 0.6109 (t80) REVERT: L 298 MET cc_start: 0.7069 (tpp) cc_final: 0.6738 (mmt) REVERT: L 333 LEU cc_start: 0.5876 (OUTLIER) cc_final: 0.5311 (pt) REVERT: L 387 LEU cc_start: 0.7961 (mp) cc_final: 0.7430 (tp) REVERT: L 408 PHE cc_start: 0.7373 (OUTLIER) cc_final: 0.6814 (m-80) REVERT: L 453 GLU cc_start: 0.4274 (OUTLIER) cc_final: 0.4001 (mp0) REVERT: L 489 TYR cc_start: 0.8412 (p90) cc_final: 0.7978 (p90) REVERT: l 41 ARG cc_start: 0.7104 (ptm160) cc_final: 0.6810 (ptm160) REVERT: F 243 TYR cc_start: 0.6439 (t80) cc_final: 0.6236 (t80) REVERT: F 376 ASN cc_start: 0.6605 (t0) cc_final: 0.6019 (t0) REVERT: f 41 ARG cc_start: 0.8525 (mtp-110) cc_final: 0.8207 (mtp85) REVERT: f 116 ASN cc_start: 0.6128 (m110) cc_final: 0.5677 (t0) REVERT: S 257 GLU cc_start: 0.6159 (OUTLIER) cc_final: 0.5404 (mp0) REVERT: S 489 TYR cc_start: 0.8119 (p90) cc_final: 0.7754 (p90) REVERT: s 57 MET cc_start: 0.8051 (mmm) cc_final: 0.6539 (ptt) REVERT: M 298 MET cc_start: 0.7467 (mmm) cc_final: 0.7219 (mmm) REVERT: M 361 TRP cc_start: 0.6697 (m-90) cc_final: 0.6425 (m-90) REVERT: M 430 LEU cc_start: 0.8648 (mt) cc_final: 0.7994 (tp) REVERT: m 7 GLU cc_start: 0.8880 (pm20) cc_final: 0.8419 (pm20) REVERT: m 44 GLN cc_start: 0.6958 (tp40) cc_final: 0.6749 (tm-30) REVERT: G 75 TYR cc_start: 0.7291 (OUTLIER) cc_final: 0.6963 (m-10) REVERT: G 333 LEU cc_start: 0.5485 (tp) cc_final: 0.4829 (pt) REVERT: G 408 PHE cc_start: 0.6855 (OUTLIER) cc_final: 0.6450 (m-80) REVERT: G 489 TYR cc_start: 0.8790 (p90) cc_final: 0.8334 (p90) REVERT: g 42 TYR cc_start: 0.6696 (OUTLIER) cc_final: 0.6276 (m-80) REVERT: g 95 LYS cc_start: 0.7997 (mtpt) cc_final: 0.7768 (mtpt) REVERT: A 46 ASN cc_start: 0.7844 (p0) cc_final: 0.7399 (t0) REVERT: A 90 VAL cc_start: 0.5290 (t) cc_final: 0.5020 (t) REVERT: A 251 THR cc_start: 0.6831 (m) cc_final: 0.6546 (m) REVERT: A 339 LYS cc_start: 0.7435 (tttt) cc_final: 0.7052 (ttmt) REVERT: A 376 ASN cc_start: 0.7484 (t0) cc_final: 0.6969 (t0) REVERT: A 388 GLN cc_start: 0.8263 (tm-30) cc_final: 0.7908 (tm-30) REVERT: A 400 ILE cc_start: 0.7776 (OUTLIER) cc_final: 0.7492 (mt) REVERT: a 55 THR cc_start: 0.5286 (OUTLIER) cc_final: 0.5007 (p) REVERT: a 84 ASP cc_start: 0.7812 (m-30) cc_final: 0.7404 (t0) REVERT: a 114 LEU cc_start: 0.7686 (tp) cc_final: 0.7287 (tp) REVERT: T 68 TYR cc_start: 0.4796 (p90) cc_final: 0.3949 (p90) REVERT: T 250 ARG cc_start: 0.6886 (tpt170) cc_final: 0.6584 (tpt90) REVERT: T 449 TRP cc_start: 0.7545 (m-10) cc_final: 0.7291 (m-10) REVERT: t 17 ILE cc_start: 0.7071 (tt) cc_final: 0.6865 (tt) REVERT: N 393 GLU cc_start: 0.6444 (mt-10) cc_final: 0.6115 (mt-10) REVERT: n 6 PRO cc_start: 0.8495 (Cg_endo) cc_final: 0.7930 (Cg_exo) REVERT: n 135 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.8077 (mt) REVERT: H 77 PHE cc_start: 0.7007 (m-80) cc_final: 0.6789 (m-10) REVERT: H 243 TYR cc_start: 0.6869 (t80) cc_final: 0.6279 (t80) REVERT: H 489 TYR cc_start: 0.8561 (p90) cc_final: 0.8227 (p90) REVERT: h 56 LEU cc_start: 0.8291 (OUTLIER) cc_final: 0.8083 (mm) REVERT: h 62 LYS cc_start: 0.7164 (pttm) cc_final: 0.6889 (pttm) REVERT: b 44 GLN cc_start: 0.6577 (pt0) cc_final: 0.6339 (pt0) REVERT: b 115 ARG cc_start: 0.6344 (OUTLIER) cc_final: 0.5569 (ptm160) REVERT: b 116 ASN cc_start: 0.6586 (t0) cc_final: 0.5964 (t0) REVERT: U 257 GLU cc_start: 0.6277 (OUTLIER) cc_final: 0.5884 (mp0) REVERT: U 335 TYR cc_start: 0.5713 (OUTLIER) cc_final: 0.4848 (t80) REVERT: U 457 HIS cc_start: 0.6779 (p90) cc_final: 0.6562 (p90) REVERT: U 476 ARG cc_start: 0.7230 (tpm170) cc_final: 0.6660 (tpp-160) REVERT: u 94 ARG cc_start: 0.6592 (ttt180) cc_final: 0.6370 (ttt180) REVERT: O 361 TRP cc_start: 0.6580 (m-90) cc_final: 0.6361 (m-90) REVERT: O 483 GLN cc_start: 0.7672 (pm20) cc_final: 0.7467 (tm-30) REVERT: o 7 GLU cc_start: 0.7967 (mp0) cc_final: 0.7062 (mp0) REVERT: o 56 LEU cc_start: 0.7930 (OUTLIER) cc_final: 0.7623 (mt) REVERT: o 90 MET cc_start: 0.6234 (ppp) cc_final: 0.5945 (ppp) REVERT: o 137 GLU cc_start: 0.7440 (OUTLIER) cc_final: 0.6965 (mt-10) REVERT: I 79 ASN cc_start: 0.8014 (m-40) cc_final: 0.7725 (t0) REVERT: I 333 LEU cc_start: 0.5839 (OUTLIER) cc_final: 0.5301 (pt) REVERT: I 408 PHE cc_start: 0.7358 (OUTLIER) cc_final: 0.6772 (m-80) REVERT: I 453 GLU cc_start: 0.4179 (OUTLIER) cc_final: 0.3837 (mp0) REVERT: I 489 TYR cc_start: 0.8474 (p90) cc_final: 0.7929 (p90) REVERT: i 5 LYS cc_start: 0.7506 (mttt) cc_final: 0.7262 (mttt) REVERT: i 41 ARG cc_start: 0.7887 (OUTLIER) cc_final: 0.7246 (mtt-85) REVERT: i 112 TRP cc_start: 0.5344 (t60) cc_final: 0.4277 (t60) REVERT: C 298 MET cc_start: 0.7955 (mmp) cc_final: 0.7489 (mmt) REVERT: C 376 ASN cc_start: 0.6982 (t0) cc_final: 0.6619 (t0) REVERT: C 507 ARG cc_start: 0.4440 (OUTLIER) cc_final: 0.4118 (ttp-170) REVERT: c 37 GLN cc_start: 0.8395 (OUTLIER) cc_final: 0.8048 (pt0) REVERT: c 44 GLN cc_start: 0.6983 (pt0) cc_final: 0.6149 (pp30) outliers start: 546 outliers final: 396 residues processed: 2177 average time/residue: 0.8569 time to fit residues: 3263.5273 Evaluate side-chains 2172 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 1745 time to evaluate : 8.000 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 87 VAL Chi-restraints excluded: chain V residue 267 VAL Chi-restraints excluded: chain V residue 292 ILE Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 472 VAL Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain V residue 486 ASP Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 28 ASN Chi-restraints excluded: chain v residue 46 GLN Chi-restraints excluded: chain v residue 52 ASN Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 270 LEU Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 453 GLU Chi-restraints excluded: chain P residue 489 TYR Chi-restraints excluded: chain P residue 503 VAL Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain J residue 51 VAL Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 312 ASN Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 356 HIS Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 450 VAL Chi-restraints excluded: chain J residue 472 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 52 ASN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain j residue 92 THR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 251 THR Chi-restraints excluded: chain D residue 262 ILE Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 395 ASP Chi-restraints excluded: chain D residue 404 CYS Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 44 GLN Chi-restraints excluded: chain d residue 52 ASN Chi-restraints excluded: chain d residue 55 THR Chi-restraints excluded: chain d residue 60 VAL Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 107 ASN Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 51 VAL Chi-restraints excluded: chain W residue 87 VAL Chi-restraints excluded: chain W residue 267 VAL Chi-restraints excluded: chain W residue 302 VAL Chi-restraints excluded: chain W residue 404 CYS Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain W residue 490 TYR Chi-restraints excluded: chain w residue 46 GLN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 84 ASP Chi-restraints excluded: chain w residue 98 THR Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 144 GLU Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 243 TYR Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 489 TYR Chi-restraints excluded: chain Q residue 503 VAL Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 54 VAL Chi-restraints excluded: chain q residue 57 MET Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 75 SER Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 107 ASN Chi-restraints excluded: chain q residue 116 ASN Chi-restraints excluded: chain q residue 120 SER Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 356 HIS Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 455 ASN Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain K residue 472 VAL Chi-restraints excluded: chain K residue 497 THR Chi-restraints excluded: chain k residue 14 ASN Chi-restraints excluded: chain k residue 27 LEU Chi-restraints excluded: chain k residue 48 THR Chi-restraints excluded: chain k residue 62 LYS Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 102 MET Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 472 VAL Chi-restraints excluded: chain e residue 7 GLU Chi-restraints excluded: chain e residue 26 TYR Chi-restraints excluded: chain e residue 68 VAL Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain e residue 135 LEU Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 257 GLU Chi-restraints excluded: chain X residue 267 VAL Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 483 GLN Chi-restraints excluded: chain X residue 511 GLU Chi-restraints excluded: chain x residue 20 ASP Chi-restraints excluded: chain x residue 46 GLN Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 80 GLN Chi-restraints excluded: chain x residue 94 ARG Chi-restraints excluded: chain x residue 102 MET Chi-restraints excluded: chain x residue 114 LEU Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 243 TYR Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 348 SER Chi-restraints excluded: chain R residue 489 TYR Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 63 ASP Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 11 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 312 ASN Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 341 PHE Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 453 GLU Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain L residue 497 THR Chi-restraints excluded: chain L residue 512 ILE Chi-restraints excluded: chain l residue 85 SER Chi-restraints excluded: chain l residue 101 VAL Chi-restraints excluded: chain l residue 102 MET Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 73 SER Chi-restraints excluded: chain F residue 262 ILE Chi-restraints excluded: chain F residue 265 VAL Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 291 LEU Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 333 LEU Chi-restraints excluded: chain F residue 338 ILE Chi-restraints excluded: chain F residue 367 GLU Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 421 LEU Chi-restraints excluded: chain F residue 472 VAL Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 52 ASN Chi-restraints excluded: chain f residue 85 SER Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 257 GLU Chi-restraints excluded: chain S residue 267 VAL Chi-restraints excluded: chain S residue 404 CYS Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain S residue 510 CYS Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 46 GLN Chi-restraints excluded: chain s residue 48 THR Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 52 ASN Chi-restraints excluded: chain s residue 67 GLN Chi-restraints excluded: chain s residue 79 THR Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain M residue 77 PHE Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 348 SER Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 75 SER Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 120 SER Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 42 THR Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 75 TYR Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 312 ASN Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 357 VAL Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 472 VAL Chi-restraints excluded: chain G residue 497 THR Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 42 TYR Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 262 ILE Chi-restraints excluded: chain A residue 265 VAL Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 404 CYS Chi-restraints excluded: chain A residue 472 VAL Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 52 ASN Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain a residue 85 SER Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 51 VAL Chi-restraints excluded: chain T residue 257 GLU Chi-restraints excluded: chain T residue 262 ILE Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain t residue 11 VAL Chi-restraints excluded: chain t residue 46 GLN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 98 THR Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 243 TYR Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 348 SER Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain n residue 57 MET Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 63 ASP Chi-restraints excluded: chain n residue 67 GLN Chi-restraints excluded: chain n residue 75 SER Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 120 SER Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 137 GLU Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 42 THR Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 271 MET Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain H residue 455 ASN Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 497 THR Chi-restraints excluded: chain H residue 504 ASP Chi-restraints excluded: chain h residue 14 ASN Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain h residue 56 LEU Chi-restraints excluded: chain h residue 68 VAL Chi-restraints excluded: chain h residue 102 MET Chi-restraints excluded: chain h residue 141 ILE Chi-restraints excluded: chain B residue 31 THR Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 51 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 404 CYS Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 442 SER Chi-restraints excluded: chain B residue 472 VAL Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 52 ASN Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 106 ASP Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 257 GLU Chi-restraints excluded: chain U residue 267 VAL Chi-restraints excluded: chain U residue 291 LEU Chi-restraints excluded: chain U residue 335 TYR Chi-restraints excluded: chain U residue 338 ILE Chi-restraints excluded: chain U residue 404 CYS Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 475 TRP Chi-restraints excluded: chain U residue 483 GLN Chi-restraints excluded: chain U residue 491 VAL Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 46 GLN Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 80 GLN Chi-restraints excluded: chain u residue 98 THR Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 348 SER Chi-restraints excluded: chain O residue 489 TYR Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 67 GLN Chi-restraints excluded: chain o residue 75 SER Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 260 ASP Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 312 ASN Chi-restraints excluded: chain I residue 333 LEU Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 453 GLU Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain I residue 497 THR Chi-restraints excluded: chain I residue 511 GLU Chi-restraints excluded: chain i residue 14 ASN Chi-restraints excluded: chain i residue 41 ARG Chi-restraints excluded: chain i residue 48 THR Chi-restraints excluded: chain i residue 101 VAL Chi-restraints excluded: chain i residue 102 MET Chi-restraints excluded: chain i residue 131 ASP Chi-restraints excluded: chain i residue 141 ILE Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 262 ILE Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 338 ILE Chi-restraints excluded: chain C residue 341 PHE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 395 ASP Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain C residue 507 ARG Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 19 ILE Chi-restraints excluded: chain c residue 26 TYR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 37 GLN Chi-restraints excluded: chain c residue 68 VAL Chi-restraints excluded: chain c residue 85 SER Chi-restraints excluded: chain c residue 106 ASP Chi-restraints excluded: chain c residue 137 GLU Chi-restraints excluded: chain c residue 141 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 398 optimal weight: 0.9980 chunk 1065 optimal weight: 8.9990 chunk 233 optimal weight: 5.9990 chunk 694 optimal weight: 0.9990 chunk 292 optimal weight: 3.9990 chunk 1184 optimal weight: 7.9990 chunk 983 optimal weight: 6.9990 chunk 548 optimal weight: 5.9990 chunk 98 optimal weight: 8.9990 chunk 391 optimal weight: 0.0970 chunk 621 optimal weight: 20.0000 overall best weight: 2.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 79 ASN V 371 HIS v 18 GLN ** v 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 44 GLN p 45 ASN J 394 GLN ** J 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 113 ASN ** w 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 398 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 116 ASN ** x 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 14 ASN ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 79 ASN s 45 ASN s 67 GLN ** m 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 394 GLN ** G 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 46 GLN ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 34 GLN H 237 HIS H 394 GLN B 294 HIS B 376 ASN B 394 GLN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 18 GLN u 67 GLN ** u 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 67 GLN ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 398 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 52 ASN C 394 GLN c 14 ASN ** c 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7052 moved from start: 0.5971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 98640 Z= 0.222 Angle : 0.683 11.992 134400 Z= 0.361 Chirality : 0.048 0.252 14712 Planarity : 0.005 0.064 17784 Dihedral : 5.622 53.395 13655 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 13.84 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.48 % Favored : 91.34 % Rotamer: Outliers : 5.34 % Allowed : 16.77 % Favored : 77.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -1.72 (0.07), residues: 12288 helix: 0.84 (0.10), residues: 3048 sheet: -0.10 (0.13), residues: 1848 loop : -2.46 (0.06), residues: 7392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.075 0.002 TRP N 319 HIS 0.006 0.001 HIS S 237 PHE 0.048 0.002 PHE t 143 TYR 0.043 0.002 TYR A 489 ARG 0.016 0.000 ARG k 94 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2372 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 543 poor density : 1829 time to evaluate : 8.267 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: V 79 ASN cc_start: 0.8152 (t0) cc_final: 0.7780 (t0) REVERT: v 28 ASN cc_start: 0.7995 (p0) cc_final: 0.7744 (p0) REVERT: v 72 MET cc_start: 0.7870 (mmt) cc_final: 0.7504 (mmm) REVERT: v 112 TRP cc_start: 0.6641 (m100) cc_final: 0.6433 (m-90) REVERT: v 141 ILE cc_start: 0.9245 (mp) cc_final: 0.8620 (tt) REVERT: p 7 GLU cc_start: 0.8892 (pm20) cc_final: 0.8267 (pm20) REVERT: p 25 GLU cc_start: 0.8674 (OUTLIER) cc_final: 0.7821 (tp30) REVERT: p 137 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.7287 (mt-10) REVERT: J 408 PHE cc_start: 0.6829 (OUTLIER) cc_final: 0.6494 (m-80) REVERT: J 489 TYR cc_start: 0.8293 (p90) cc_final: 0.7934 (p90) REVERT: j 20 ASP cc_start: 0.6533 (t0) cc_final: 0.6323 (m-30) REVERT: j 41 ARG cc_start: 0.7482 (mtt90) cc_final: 0.7213 (mtt90) REVERT: j 95 LYS cc_start: 0.8169 (mtpt) cc_final: 0.7470 (mtpt) REVERT: D 68 TYR cc_start: 0.4470 (OUTLIER) cc_final: 0.4003 (t80) REVERT: D 339 LYS cc_start: 0.7380 (tttt) cc_final: 0.7017 (ttmt) REVERT: D 376 ASN cc_start: 0.7863 (t0) cc_final: 0.7310 (t0) REVERT: d 44 GLN cc_start: 0.6334 (OUTLIER) cc_final: 0.5680 (pp30) REVERT: d 84 ASP cc_start: 0.7746 (OUTLIER) cc_final: 0.7288 (t0) REVERT: W 1 MET cc_start: 0.8375 (ptp) cc_final: 0.8087 (ptp) REVERT: W 79 ASN cc_start: 0.8335 (t0) cc_final: 0.7945 (t0) REVERT: W 306 ASP cc_start: 0.7280 (OUTLIER) cc_final: 0.6235 (p0) REVERT: W 449 TRP cc_start: 0.7444 (m-10) cc_final: 0.7188 (m-10) REVERT: Q 61 PHE cc_start: 0.3744 (t80) cc_final: 0.2243 (t80) REVERT: Q 393 GLU cc_start: 0.6282 (mt-10) cc_final: 0.6016 (mt-10) REVERT: Q 441 GLU cc_start: 0.7254 (tm-30) cc_final: 0.6956 (tm-30) REVERT: Q 481 PHE cc_start: 0.4752 (m-80) cc_final: 0.4457 (m-80) REVERT: q 25 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.7815 (tt0) REVERT: q 135 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.7966 (mt) REVERT: K 77 PHE cc_start: 0.6924 (m-10) cc_final: 0.6544 (m-10) REVERT: K 333 LEU cc_start: 0.5193 (tp) cc_final: 0.4831 (pt) REVERT: K 387 LEU cc_start: 0.7998 (mp) cc_final: 0.7374 (tp) REVERT: k 15 PHE cc_start: 0.7735 (m-80) cc_final: 0.7338 (m-80) REVERT: E 46 ASN cc_start: 0.7757 (p0) cc_final: 0.7533 (t0) REVERT: e 26 TYR cc_start: 0.6970 (OUTLIER) cc_final: 0.6478 (p90) REVERT: e 116 ASN cc_start: 0.5516 (OUTLIER) cc_final: 0.5199 (t0) REVERT: X 250 ARG cc_start: 0.6734 (tpt-90) cc_final: 0.6457 (tpt90) REVERT: X 257 GLU cc_start: 0.5999 (OUTLIER) cc_final: 0.5591 (mp0) REVERT: X 271 MET cc_start: 0.4802 (tpp) cc_final: 0.4091 (tpp) REVERT: X 335 TYR cc_start: 0.5585 (OUTLIER) cc_final: 0.4847 (t80) REVERT: X 427 TRP cc_start: 0.6891 (m-90) cc_final: 0.6669 (m-90) REVERT: X 476 ARG cc_start: 0.7252 (tpm170) cc_final: 0.6872 (tpm170) REVERT: R 377 GLU cc_start: 0.7699 (tp30) cc_final: 0.7250 (tp30) REVERT: r 56 LEU cc_start: 0.7811 (OUTLIER) cc_final: 0.7377 (mt) REVERT: L 78 PHE cc_start: 0.8085 (m-80) cc_final: 0.7593 (m-10) REVERT: L 298 MET cc_start: 0.6869 (tpp) cc_final: 0.6608 (mmt) REVERT: L 333 LEU cc_start: 0.5782 (OUTLIER) cc_final: 0.5307 (pt) REVERT: L 387 LEU cc_start: 0.8025 (mp) cc_final: 0.7515 (tp) REVERT: L 408 PHE cc_start: 0.7347 (OUTLIER) cc_final: 0.6823 (m-80) REVERT: L 489 TYR cc_start: 0.8448 (p90) cc_final: 0.8060 (p90) REVERT: l 15 PHE cc_start: 0.7418 (m-80) cc_final: 0.7216 (m-80) REVERT: F 243 TYR cc_start: 0.6680 (t80) cc_final: 0.6468 (t80) REVERT: F 448 GLN cc_start: 0.7063 (mm-40) cc_final: 0.6703 (tt0) REVERT: f 116 ASN cc_start: 0.6299 (m110) cc_final: 0.5468 (t0) REVERT: S 79 ASN cc_start: 0.8169 (t0) cc_final: 0.7751 (t0) REVERT: S 257 GLU cc_start: 0.5857 (OUTLIER) cc_final: 0.5274 (mp0) REVERT: S 489 TYR cc_start: 0.8104 (p90) cc_final: 0.7806 (p90) REVERT: M 361 TRP cc_start: 0.6525 (m-90) cc_final: 0.6278 (m-90) REVERT: M 430 LEU cc_start: 0.8555 (mt) cc_final: 0.7922 (tp) REVERT: m 7 GLU cc_start: 0.8797 (pm20) cc_final: 0.8153 (pm20) REVERT: G 75 TYR cc_start: 0.7477 (OUTLIER) cc_final: 0.7243 (m-10) REVERT: G 79 ASN cc_start: 0.7572 (m-40) cc_final: 0.7205 (m-40) REVERT: G 326 TYR cc_start: 0.7600 (m-10) cc_final: 0.7273 (m-80) REVERT: G 333 LEU cc_start: 0.5503 (tp) cc_final: 0.4816 (pt) REVERT: G 408 PHE cc_start: 0.6820 (OUTLIER) cc_final: 0.6438 (m-80) REVERT: G 489 TYR cc_start: 0.8713 (p90) cc_final: 0.8096 (p90) REVERT: G 490 TYR cc_start: 0.6061 (t80) cc_final: 0.5818 (t80) REVERT: g 28 ASN cc_start: 0.7959 (m-40) cc_final: 0.7623 (m110) REVERT: g 95 LYS cc_start: 0.8008 (mtpt) cc_final: 0.7685 (mtpt) REVERT: A 339 LYS cc_start: 0.7431 (tttt) cc_final: 0.7061 (ttmt) REVERT: A 376 ASN cc_start: 0.7449 (t0) cc_final: 0.6948 (t0) REVERT: A 388 GLN cc_start: 0.8286 (tm-30) cc_final: 0.7907 (tm-30) REVERT: A 400 ILE cc_start: 0.7764 (OUTLIER) cc_final: 0.7496 (mt) REVERT: a 44 GLN cc_start: 0.5935 (pt0) cc_final: 0.5560 (pp30) REVERT: a 55 THR cc_start: 0.5354 (OUTLIER) cc_final: 0.5110 (p) REVERT: a 84 ASP cc_start: 0.7797 (m-30) cc_final: 0.7335 (t0) REVERT: T 68 TYR cc_start: 0.4969 (p90) cc_final: 0.4055 (p90) REVERT: T 250 ARG cc_start: 0.6824 (tpt170) cc_final: 0.6564 (tpt90) REVERT: T 306 ASP cc_start: 0.7434 (OUTLIER) cc_final: 0.6571 (p0) REVERT: T 449 TRP cc_start: 0.7572 (m-10) cc_final: 0.7300 (m-10) REVERT: t 94 ARG cc_start: 0.6288 (OUTLIER) cc_final: 0.6032 (ttt180) REVERT: N 393 GLU cc_start: 0.6402 (mt-10) cc_final: 0.6077 (mt-10) REVERT: n 6 PRO cc_start: 0.8529 (Cg_endo) cc_final: 0.8188 (Cg_exo) REVERT: n 25 GLU cc_start: 0.8279 (tp30) cc_final: 0.8000 (tp30) REVERT: n 96 ASN cc_start: 0.7924 (t0) cc_final: 0.7681 (t0) REVERT: n 107 ASN cc_start: 0.8658 (OUTLIER) cc_final: 0.8447 (m-40) REVERT: n 135 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.8080 (mt) REVERT: H 489 TYR cc_start: 0.8595 (p90) cc_final: 0.8218 (p90) REVERT: h 23 MET cc_start: 0.7195 (mtt) cc_final: 0.6750 (mtt) REVERT: h 56 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.8175 (mm) REVERT: B 257 GLU cc_start: 0.6609 (mt-10) cc_final: 0.6274 (mp0) REVERT: B 365 ASP cc_start: 0.6349 (m-30) cc_final: 0.6066 (p0) REVERT: b 44 GLN cc_start: 0.6696 (pt0) cc_final: 0.6433 (pt0) REVERT: b 115 ARG cc_start: 0.6160 (OUTLIER) cc_final: 0.5260 (ptm160) REVERT: b 116 ASN cc_start: 0.6435 (t0) cc_final: 0.5680 (t0) REVERT: U 250 ARG cc_start: 0.6694 (tpt-90) cc_final: 0.6491 (tpt90) REVERT: U 257 GLU cc_start: 0.6306 (OUTLIER) cc_final: 0.5897 (mp0) REVERT: U 271 MET cc_start: 0.4814 (tpp) cc_final: 0.4095 (tpp) REVERT: U 335 TYR cc_start: 0.5422 (OUTLIER) cc_final: 0.4726 (t80) REVERT: U 427 TRP cc_start: 0.6900 (m-90) cc_final: 0.6678 (m-90) REVERT: U 476 ARG cc_start: 0.7259 (tpm170) cc_final: 0.6872 (tpm170) REVERT: u 94 ARG cc_start: 0.6738 (ttt180) cc_final: 0.6338 (ttm-80) REVERT: O 246 ASP cc_start: 0.6807 (t70) cc_final: 0.6542 (t0) REVERT: O 339 LYS cc_start: 0.7046 (ptpp) cc_final: 0.6839 (ptpp) REVERT: o 7 GLU cc_start: 0.7958 (mp0) cc_final: 0.6680 (mp0) REVERT: o 56 LEU cc_start: 0.7805 (OUTLIER) cc_final: 0.7470 (mt) REVERT: o 90 MET cc_start: 0.6164 (ppp) cc_final: 0.5803 (ppp) REVERT: o 137 GLU cc_start: 0.7377 (OUTLIER) cc_final: 0.6933 (mt-10) REVERT: I 298 MET cc_start: 0.7053 (tpp) cc_final: 0.6676 (mmt) REVERT: I 333 LEU cc_start: 0.5720 (OUTLIER) cc_final: 0.5279 (pt) REVERT: I 408 PHE cc_start: 0.7332 (OUTLIER) cc_final: 0.6756 (m-80) REVERT: I 453 GLU cc_start: 0.4093 (OUTLIER) cc_final: 0.3837 (mp0) REVERT: I 489 TYR cc_start: 0.8417 (p90) cc_final: 0.7969 (p90) REVERT: i 5 LYS cc_start: 0.7427 (mttt) cc_final: 0.7183 (mttt) REVERT: C 376 ASN cc_start: 0.7148 (t0) cc_final: 0.6574 (t0) REVERT: C 377 GLU cc_start: 0.8109 (mp0) cc_final: 0.7354 (mp0) REVERT: C 507 ARG cc_start: 0.4436 (OUTLIER) cc_final: 0.4110 (ttp-170) outliers start: 543 outliers final: 399 residues processed: 2151 average time/residue: 0.8267 time to fit residues: 3099.3045 Evaluate side-chains 2159 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 434 poor density : 1725 time to evaluate : 8.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 292 ILE Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 472 VAL Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain V residue 486 ASP Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 26 TYR Chi-restraints excluded: chain v residue 46 GLN Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 52 ASN Chi-restraints excluded: chain v residue 67 GLN Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 136 THR Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 270 LEU Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 348 SER Chi-restraints excluded: chain P residue 453 GLU Chi-restraints excluded: chain P residue 481 PHE Chi-restraints excluded: chain P residue 489 TYR Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 25 GLU Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 75 SER Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 101 VAL Chi-restraints excluded: chain p residue 137 GLU Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain J residue 51 VAL Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 312 ASN Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 356 HIS Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 450 VAL Chi-restraints excluded: chain J residue 452 PHE Chi-restraints excluded: chain J residue 472 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 52 ASN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain j residue 92 THR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 68 TYR Chi-restraints excluded: chain D residue 251 THR Chi-restraints excluded: chain D residue 262 ILE Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 338 ILE Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 404 CYS Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 44 GLN Chi-restraints excluded: chain d residue 52 ASN Chi-restraints excluded: chain d residue 55 THR Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 84 ASP Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 107 ASN Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 51 VAL Chi-restraints excluded: chain W residue 72 HIS Chi-restraints excluded: chain W residue 257 GLU Chi-restraints excluded: chain W residue 267 VAL Chi-restraints excluded: chain W residue 302 VAL Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 380 ARG Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain W residue 490 TYR Chi-restraints excluded: chain w residue 46 GLN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 84 ASP Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 144 GLU Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 471 LEU Chi-restraints excluded: chain Q residue 489 TYR Chi-restraints excluded: chain q residue 7 GLU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 48 THR Chi-restraints excluded: chain q residue 54 VAL Chi-restraints excluded: chain q residue 57 MET Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 75 SER Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 107 ASN Chi-restraints excluded: chain q residue 120 SER Chi-restraints excluded: chain q residue 135 LEU Chi-restraints excluded: chain q residue 137 GLU Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 356 HIS Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 452 PHE Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain K residue 472 VAL Chi-restraints excluded: chain K residue 497 THR Chi-restraints excluded: chain k residue 14 ASN Chi-restraints excluded: chain k residue 27 LEU Chi-restraints excluded: chain k residue 48 THR Chi-restraints excluded: chain k residue 62 LYS Chi-restraints excluded: chain k residue 68 VAL Chi-restraints excluded: chain k residue 102 MET Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 341 PHE Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 472 VAL Chi-restraints excluded: chain e residue 26 TYR Chi-restraints excluded: chain e residue 68 VAL Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 116 ASN Chi-restraints excluded: chain e residue 135 LEU Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 257 GLU Chi-restraints excluded: chain X residue 267 VAL Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 483 GLN Chi-restraints excluded: chain X residue 491 VAL Chi-restraints excluded: chain x residue 15 PHE Chi-restraints excluded: chain x residue 20 ASP Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 80 GLN Chi-restraints excluded: chain x residue 102 MET Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 348 SER Chi-restraints excluded: chain R residue 442 SER Chi-restraints excluded: chain R residue 489 TYR Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 63 ASP Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 11 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 312 ASN Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain L residue 497 THR Chi-restraints excluded: chain l residue 102 MET Chi-restraints excluded: chain l residue 104 TYR Chi-restraints excluded: chain l residue 131 ASP Chi-restraints excluded: chain l residue 141 ILE Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 262 ILE Chi-restraints excluded: chain F residue 265 VAL Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 291 LEU Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 333 LEU Chi-restraints excluded: chain F residue 338 ILE Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 421 LEU Chi-restraints excluded: chain F residue 472 VAL Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain f residue 26 TYR Chi-restraints excluded: chain f residue 52 ASN Chi-restraints excluded: chain f residue 85 SER Chi-restraints excluded: chain f residue 106 ASP Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 257 GLU Chi-restraints excluded: chain S residue 267 VAL Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain S residue 510 CYS Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 46 GLN Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 52 ASN Chi-restraints excluded: chain s residue 67 GLN Chi-restraints excluded: chain s residue 79 THR Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain M residue 77 PHE Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 305 ILE Chi-restraints excluded: chain M residue 348 SER Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 75 SER Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 120 SER Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain G residue 42 THR Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 75 TYR Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 356 HIS Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 472 VAL Chi-restraints excluded: chain G residue 497 THR Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain A residue 3 SER Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 262 ILE Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain A residue 342 ASP Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 395 ASP Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 404 CYS Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 472 VAL Chi-restraints excluded: chain A residue 490 TYR Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 52 ASN Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain a residue 85 SER Chi-restraints excluded: chain a residue 106 ASP Chi-restraints excluded: chain a residue 135 LEU Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 51 VAL Chi-restraints excluded: chain T residue 257 GLU Chi-restraints excluded: chain T residue 262 ILE Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain T residue 490 TYR Chi-restraints excluded: chain t residue 11 VAL Chi-restraints excluded: chain t residue 46 GLN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 94 ARG Chi-restraints excluded: chain t residue 98 THR Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 243 TYR Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 348 SER Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 442 SER Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 48 THR Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 63 ASP Chi-restraints excluded: chain n residue 67 GLN Chi-restraints excluded: chain n residue 75 SER Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 120 SER Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain n residue 137 GLU Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 42 THR Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 271 MET Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain H residue 408 PHE Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 455 ASN Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 497 THR Chi-restraints excluded: chain h residue 14 ASN Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain h residue 56 LEU Chi-restraints excluded: chain h residue 68 VAL Chi-restraints excluded: chain h residue 102 MET Chi-restraints excluded: chain h residue 141 ILE Chi-restraints excluded: chain B residue 46 ASN Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 51 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 338 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 404 CYS Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 442 SER Chi-restraints excluded: chain B residue 472 VAL Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 19 ILE Chi-restraints excluded: chain b residue 52 ASN Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 106 ASP Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 90 VAL Chi-restraints excluded: chain U residue 257 GLU Chi-restraints excluded: chain U residue 291 LEU Chi-restraints excluded: chain U residue 335 TYR Chi-restraints excluded: chain U residue 338 ILE Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 475 TRP Chi-restraints excluded: chain U residue 483 GLN Chi-restraints excluded: chain U residue 491 VAL Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 80 GLN Chi-restraints excluded: chain u residue 102 MET Chi-restraints excluded: chain u residue 114 LEU Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 348 SER Chi-restraints excluded: chain O residue 489 TYR Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 67 GLN Chi-restraints excluded: chain o residue 75 SER Chi-restraints excluded: chain o residue 98 THR Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 312 ASN Chi-restraints excluded: chain I residue 333 LEU Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 453 GLU Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain I residue 497 THR Chi-restraints excluded: chain i residue 14 ASN Chi-restraints excluded: chain i residue 48 THR Chi-restraints excluded: chain i residue 102 MET Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain i residue 131 ASP Chi-restraints excluded: chain i residue 141 ILE Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 73 SER Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 338 ILE Chi-restraints excluded: chain C residue 341 PHE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 395 ASP Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain C residue 507 ARG Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 19 ILE Chi-restraints excluded: chain c residue 26 TYR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 55 THR Chi-restraints excluded: chain c residue 68 VAL Chi-restraints excluded: chain c residue 85 SER Chi-restraints excluded: chain c residue 106 ASP Chi-restraints excluded: chain c residue 137 GLU Chi-restraints excluded: chain c residue 141 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 1141 optimal weight: 2.9990 chunk 133 optimal weight: 5.9990 chunk 674 optimal weight: 6.9990 chunk 864 optimal weight: 9.9990 chunk 670 optimal weight: 20.0000 chunk 996 optimal weight: 8.9990 chunk 661 optimal weight: 20.0000 chunk 1179 optimal weight: 10.0000 chunk 738 optimal weight: 6.9990 chunk 719 optimal weight: 6.9990 chunk 544 optimal weight: 10.0000 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 72 HIS ** v 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 376 ASN p 113 ASN J 394 GLN ** j 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 GLN ** d 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 HIS e 14 ASN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 371 HIS ** x 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 477 ASN l 52 ASN ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 356 HIS ** F 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 45 ASN s 113 ASN M 371 HIS m 113 ASN G 394 GLN g 34 GLN A 394 GLN ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 113 ASN ** n 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 79 ASN B 394 GLN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 371 HIS ** u 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 455 ASN ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 52 ASN C 394 GLN ** c 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7244 moved from start: 0.6522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.093 98640 Z= 0.390 Angle : 0.816 15.022 134400 Z= 0.438 Chirality : 0.053 0.332 14712 Planarity : 0.006 0.082 17784 Dihedral : 6.098 53.194 13654 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 17.44 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.62 % Favored : 89.18 % Rotamer: Outliers : 5.76 % Allowed : 17.45 % Favored : 76.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -2.08 (0.07), residues: 12288 helix: 0.48 (0.09), residues: 3042 sheet: -0.20 (0.13), residues: 1830 loop : -2.69 (0.06), residues: 7416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.088 0.003 TRP N 319 HIS 0.006 0.002 HIS S 237 PHE 0.045 0.003 PHE Q 452 TYR 0.042 0.003 TYR t 26 ARG 0.029 0.001 ARG e 115 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2378 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 586 poor density : 1792 time to evaluate : 8.013 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: V 79 ASN cc_start: 0.7987 (t0) cc_final: 0.7634 (t0) REVERT: v 112 TRP cc_start: 0.6791 (m100) cc_final: 0.6572 (m-90) REVERT: p 25 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.7932 (tp30) REVERT: p 60 VAL cc_start: 0.8620 (p) cc_final: 0.8308 (p) REVERT: J 75 TYR cc_start: 0.7717 (OUTLIER) cc_final: 0.7434 (m-10) REVERT: J 408 PHE cc_start: 0.7002 (OUTLIER) cc_final: 0.6672 (m-10) REVERT: J 489 TYR cc_start: 0.8423 (p90) cc_final: 0.7679 (p90) REVERT: j 33 LEU cc_start: 0.8805 (tp) cc_final: 0.8536 (tp) REVERT: j 67 GLN cc_start: 0.8259 (OUTLIER) cc_final: 0.7984 (tp-100) REVERT: j 95 LYS cc_start: 0.7944 (mtpt) cc_final: 0.7482 (mtpt) REVERT: D 68 TYR cc_start: 0.4989 (OUTLIER) cc_final: 0.4257 (t80) REVERT: D 339 LYS cc_start: 0.7544 (tttt) cc_final: 0.7168 (ttmt) REVERT: d 44 GLN cc_start: 0.6695 (OUTLIER) cc_final: 0.5821 (pp30) REVERT: d 84 ASP cc_start: 0.8053 (OUTLIER) cc_final: 0.7573 (t0) REVERT: W 1 MET cc_start: 0.8345 (ptp) cc_final: 0.8114 (ptp) REVERT: W 72 HIS cc_start: 0.7310 (OUTLIER) cc_final: 0.7098 (m-70) REVERT: W 79 ASN cc_start: 0.8480 (t0) cc_final: 0.8093 (t0) REVERT: W 306 ASP cc_start: 0.7580 (OUTLIER) cc_final: 0.6678 (p0) REVERT: W 380 ARG cc_start: 0.7850 (OUTLIER) cc_final: 0.7409 (mtm180) REVERT: W 449 TRP cc_start: 0.7706 (m-10) cc_final: 0.7165 (m-10) REVERT: w 112 TRP cc_start: 0.6872 (m100) cc_final: 0.6352 (m-90) REVERT: w 121 LYS cc_start: 0.9096 (OUTLIER) cc_final: 0.8819 (ttmm) REVERT: Q 61 PHE cc_start: 0.3962 (t80) cc_final: 0.2325 (t80) REVERT: Q 393 GLU cc_start: 0.6657 (mt-10) cc_final: 0.6375 (mt-10) REVERT: Q 441 GLU cc_start: 0.7392 (tm-30) cc_final: 0.7013 (tm-30) REVERT: Q 481 PHE cc_start: 0.5103 (m-80) cc_final: 0.4890 (m-80) REVERT: q 7 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8248 (pm20) REVERT: q 25 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.6959 (tt0) REVERT: K 387 LEU cc_start: 0.8322 (mp) cc_final: 0.7655 (tp) REVERT: k 15 PHE cc_start: 0.7912 (m-80) cc_final: 0.7499 (m-80) REVERT: k 27 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8543 (tt) REVERT: k 43 GLN cc_start: 0.4857 (pm20) cc_final: 0.3981 (pm20) REVERT: k 94 ARG cc_start: 0.7095 (mmt-90) cc_final: 0.6856 (mmt-90) REVERT: E 406 ARG cc_start: 0.8169 (OUTLIER) cc_final: 0.7109 (mtm-85) REVERT: X 50 LEU cc_start: 0.8191 (OUTLIER) cc_final: 0.7946 (tt) REVERT: X 250 ARG cc_start: 0.6790 (tpt-90) cc_final: 0.6524 (tpt90) REVERT: X 257 GLU cc_start: 0.6396 (OUTLIER) cc_final: 0.6077 (mp0) REVERT: X 271 MET cc_start: 0.4976 (tpp) cc_final: 0.4279 (tpp) REVERT: X 335 TYR cc_start: 0.5680 (OUTLIER) cc_final: 0.4855 (t80) REVERT: X 449 TRP cc_start: 0.7649 (m-10) cc_final: 0.7276 (m-10) REVERT: X 476 ARG cc_start: 0.7459 (tpm170) cc_final: 0.6870 (tpm170) REVERT: R 320 ARG cc_start: 0.6877 (mtp-110) cc_final: 0.6371 (ttp80) REVERT: R 490 TYR cc_start: 0.6983 (t80) cc_final: 0.6679 (t80) REVERT: r 7 GLU cc_start: 0.7927 (mp0) cc_final: 0.7633 (mp0) REVERT: r 56 LEU cc_start: 0.8078 (mt) cc_final: 0.7526 (mt) REVERT: L 333 LEU cc_start: 0.5857 (OUTLIER) cc_final: 0.5363 (pt) REVERT: L 387 LEU cc_start: 0.8152 (mp) cc_final: 0.7584 (tp) REVERT: L 408 PHE cc_start: 0.7373 (OUTLIER) cc_final: 0.6809 (m-80) REVERT: L 453 GLU cc_start: 0.4287 (OUTLIER) cc_final: 0.3975 (mp0) REVERT: L 489 TYR cc_start: 0.8619 (p90) cc_final: 0.8207 (p90) REVERT: l 2 SER cc_start: 0.7601 (p) cc_final: 0.7382 (m) REVERT: l 15 PHE cc_start: 0.7852 (m-80) cc_final: 0.7507 (m-80) REVERT: l 41 ARG cc_start: 0.6914 (ptm160) cc_final: 0.6661 (ptm160) REVERT: F 243 TYR cc_start: 0.7100 (t80) cc_final: 0.6871 (t80) REVERT: F 376 ASN cc_start: 0.6865 (t0) cc_final: 0.6298 (t0) REVERT: F 448 GLN cc_start: 0.7294 (mm-40) cc_final: 0.6675 (tt0) REVERT: S 79 ASN cc_start: 0.8072 (t0) cc_final: 0.7725 (t0) REVERT: S 257 GLU cc_start: 0.6180 (OUTLIER) cc_final: 0.5606 (mp0) REVERT: s 57 MET cc_start: 0.8140 (mmm) cc_final: 0.6985 (ptt) REVERT: s 149 GLU cc_start: 0.7762 (tp30) cc_final: 0.7310 (tm-30) REVERT: M 271 MET cc_start: 0.7052 (tpp) cc_final: 0.6795 (tpp) REVERT: M 320 ARG cc_start: 0.6488 (mtp-110) cc_final: 0.5654 (tmt170) REVERT: M 430 LEU cc_start: 0.8659 (mt) cc_final: 0.8115 (tp) REVERT: m 42 TYR cc_start: 0.6066 (t80) cc_final: 0.5781 (t80) REVERT: m 104 TYR cc_start: 0.5348 (m-80) cc_final: 0.4983 (m-10) REVERT: G 75 TYR cc_start: 0.7714 (OUTLIER) cc_final: 0.7398 (m-10) REVERT: G 408 PHE cc_start: 0.7013 (OUTLIER) cc_final: 0.6694 (m-10) REVERT: G 416 TRP cc_start: 0.7493 (m100) cc_final: 0.7243 (m100) REVERT: G 465 ARG cc_start: 0.7447 (OUTLIER) cc_final: 0.6974 (tpp80) REVERT: g 105 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7846 (mt-10) REVERT: g 145 GLU cc_start: 0.7255 (pp20) cc_final: 0.7012 (pp20) REVERT: A 400 ILE cc_start: 0.7974 (OUTLIER) cc_final: 0.7713 (mt) REVERT: a 44 GLN cc_start: 0.6258 (pt0) cc_final: 0.5868 (pp30) REVERT: a 55 THR cc_start: 0.6177 (OUTLIER) cc_final: 0.5869 (p) REVERT: a 84 ASP cc_start: 0.8087 (OUTLIER) cc_final: 0.7607 (t0) REVERT: T 1 MET cc_start: 0.8056 (ptp) cc_final: 0.7721 (ptp) REVERT: T 68 TYR cc_start: 0.5004 (p90) cc_final: 0.3954 (p90) REVERT: T 306 ASP cc_start: 0.7584 (OUTLIER) cc_final: 0.6708 (p0) REVERT: T 347 GLN cc_start: 0.8146 (pm20) cc_final: 0.7550 (mm-40) REVERT: T 449 TRP cc_start: 0.7730 (m-10) cc_final: 0.7427 (m-10) REVERT: t 121 LYS cc_start: 0.9065 (OUTLIER) cc_final: 0.8643 (ttmm) REVERT: N 271 MET cc_start: 0.5877 (tpp) cc_final: 0.5494 (ttt) REVERT: N 393 GLU cc_start: 0.6587 (mt-10) cc_final: 0.6292 (mt-10) REVERT: n 96 ASN cc_start: 0.8155 (t0) cc_final: 0.7937 (t0) REVERT: H 489 TYR cc_start: 0.8516 (p90) cc_final: 0.7331 (p90) REVERT: H 507 ARG cc_start: 0.5945 (mtp180) cc_final: 0.5003 (ptt-90) REVERT: h 67 GLN cc_start: 0.8507 (tp40) cc_final: 0.8286 (tp40) REVERT: b 27 LEU cc_start: 0.9038 (mm) cc_final: 0.8808 (mp) REVERT: b 44 GLN cc_start: 0.6870 (pt0) cc_final: 0.6623 (pt0) REVERT: b 116 ASN cc_start: 0.6787 (t0) cc_final: 0.6356 (t0) REVERT: U 50 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7923 (tt) REVERT: U 250 ARG cc_start: 0.6853 (tpt-90) cc_final: 0.6533 (tpt90) REVERT: U 257 GLU cc_start: 0.6623 (OUTLIER) cc_final: 0.6216 (mp0) REVERT: U 271 MET cc_start: 0.4579 (tpp) cc_final: 0.3875 (tpp) REVERT: U 449 TRP cc_start: 0.7515 (m-10) cc_final: 0.7140 (m-10) REVERT: U 476 ARG cc_start: 0.7456 (tpm170) cc_final: 0.6949 (tpm170) REVERT: u 94 ARG cc_start: 0.6853 (ttt180) cc_final: 0.6368 (ttm-80) REVERT: O 490 TYR cc_start: 0.7091 (t80) cc_final: 0.6828 (t80) REVERT: o 56 LEU cc_start: 0.8069 (OUTLIER) cc_final: 0.7590 (mt) REVERT: o 90 MET cc_start: 0.6888 (ppp) cc_final: 0.6239 (ppp) REVERT: I 333 LEU cc_start: 0.5782 (tp) cc_final: 0.5324 (pt) REVERT: I 408 PHE cc_start: 0.7336 (OUTLIER) cc_final: 0.6754 (m-80) REVERT: I 453 GLU cc_start: 0.4210 (OUTLIER) cc_final: 0.3824 (mp0) REVERT: I 489 TYR cc_start: 0.8612 (p90) cc_final: 0.8187 (p90) REVERT: i 2 SER cc_start: 0.7594 (p) cc_final: 0.7339 (m) REVERT: C 448 GLN cc_start: 0.7739 (mm-40) cc_final: 0.7032 (tt0) REVERT: C 507 ARG cc_start: 0.4698 (OUTLIER) cc_final: 0.3921 (ttp-170) outliers start: 586 outliers final: 426 residues processed: 2155 average time/residue: 0.8344 time to fit residues: 3126.3364 Evaluate side-chains 2121 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 463 poor density : 1658 time to evaluate : 8.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 72 HIS Chi-restraints excluded: chain V residue 267 VAL Chi-restraints excluded: chain V residue 292 ILE Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 472 VAL Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain V residue 517 VAL Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 26 TYR Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 52 ASN Chi-restraints excluded: chain v residue 67 GLN Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 136 THR Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 270 LEU Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 431 ASN Chi-restraints excluded: chain P residue 453 GLU Chi-restraints excluded: chain P residue 489 TYR Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 9 VAL Chi-restraints excluded: chain p residue 25 GLU Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 75 SER Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 101 VAL Chi-restraints excluded: chain p residue 120 SER Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 75 TYR Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 312 ASN Chi-restraints excluded: chain J residue 356 HIS Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 420 THR Chi-restraints excluded: chain J residue 472 VAL Chi-restraints excluded: chain J residue 504 ASP Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 26 TYR Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain j residue 67 GLN Chi-restraints excluded: chain j residue 92 THR Chi-restraints excluded: chain D residue 4 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 68 TYR Chi-restraints excluded: chain D residue 262 ILE Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 338 ILE Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 451 VAL Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain D residue 498 ASN Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 44 GLN Chi-restraints excluded: chain d residue 52 ASN Chi-restraints excluded: chain d residue 75 SER Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 84 ASP Chi-restraints excluded: chain d residue 85 SER Chi-restraints excluded: chain d residue 101 VAL Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 135 LEU Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 72 HIS Chi-restraints excluded: chain W residue 257 GLU Chi-restraints excluded: chain W residue 267 VAL Chi-restraints excluded: chain W residue 302 VAL Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 380 ARG Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain W residue 490 TYR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 46 GLN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 84 ASP Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 121 LYS Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 144 GLU Chi-restraints excluded: chain Q residue 64 PHE Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 471 LEU Chi-restraints excluded: chain Q residue 489 TYR Chi-restraints excluded: chain q residue 7 GLU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 54 VAL Chi-restraints excluded: chain q residue 57 MET Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 75 SER Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 107 ASN Chi-restraints excluded: chain q residue 116 ASN Chi-restraints excluded: chain q residue 120 SER Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 237 HIS Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 356 HIS Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 472 VAL Chi-restraints excluded: chain K residue 497 THR Chi-restraints excluded: chain K residue 504 ASP Chi-restraints excluded: chain k residue 14 ASN Chi-restraints excluded: chain k residue 26 TYR Chi-restraints excluded: chain k residue 27 LEU Chi-restraints excluded: chain k residue 62 LYS Chi-restraints excluded: chain k residue 68 VAL Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 102 MET Chi-restraints excluded: chain E residue 4 TYR Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 338 ILE Chi-restraints excluded: chain E residue 341 PHE Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 406 ARG Chi-restraints excluded: chain E residue 442 SER Chi-restraints excluded: chain E residue 472 VAL Chi-restraints excluded: chain E residue 489 TYR Chi-restraints excluded: chain e residue 26 TYR Chi-restraints excluded: chain e residue 68 VAL Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 90 VAL Chi-restraints excluded: chain X residue 257 GLU Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 404 CYS Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 457 HIS Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 483 GLN Chi-restraints excluded: chain x residue 9 VAL Chi-restraints excluded: chain x residue 20 ASP Chi-restraints excluded: chain x residue 35 ILE Chi-restraints excluded: chain x residue 46 GLN Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 80 GLN Chi-restraints excluded: chain x residue 102 MET Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 472 VAL Chi-restraints excluded: chain R residue 489 TYR Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 63 ASP Chi-restraints excluded: chain r residue 73 SER Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 341 PHE Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 453 GLU Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain L residue 497 THR Chi-restraints excluded: chain L residue 511 GLU Chi-restraints excluded: chain l residue 14 ASN Chi-restraints excluded: chain l residue 26 TYR Chi-restraints excluded: chain l residue 131 ASP Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain F residue 4 TYR Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 73 SER Chi-restraints excluded: chain F residue 262 ILE Chi-restraints excluded: chain F residue 265 VAL Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 333 LEU Chi-restraints excluded: chain F residue 338 ILE Chi-restraints excluded: chain F residue 341 PHE Chi-restraints excluded: chain F residue 367 GLU Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 421 LEU Chi-restraints excluded: chain F residue 451 VAL Chi-restraints excluded: chain F residue 472 VAL Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain f residue 26 TYR Chi-restraints excluded: chain f residue 35 ILE Chi-restraints excluded: chain f residue 52 ASN Chi-restraints excluded: chain f residue 85 SER Chi-restraints excluded: chain f residue 106 ASP Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 257 GLU Chi-restraints excluded: chain S residue 267 VAL Chi-restraints excluded: chain S residue 404 CYS Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain S residue 510 CYS Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 46 GLN Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 52 ASN Chi-restraints excluded: chain s residue 79 THR Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain s residue 113 ASN Chi-restraints excluded: chain s residue 136 THR Chi-restraints excluded: chain M residue 77 PHE Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 305 ILE Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 75 SER Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 120 SER Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain G residue 42 THR Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 75 TYR Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 465 ARG Chi-restraints excluded: chain G residue 472 VAL Chi-restraints excluded: chain G residue 497 THR Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 36 GLU Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain g residue 105 GLU Chi-restraints excluded: chain A residue 3 SER Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 262 ILE Chi-restraints excluded: chain A residue 341 PHE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 472 VAL Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 52 ASN Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain a residue 75 SER Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 84 ASP Chi-restraints excluded: chain a residue 85 SER Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 106 ASP Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 402 VAL Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain T residue 490 TYR Chi-restraints excluded: chain t residue 11 VAL Chi-restraints excluded: chain t residue 46 GLN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 60 VAL Chi-restraints excluded: chain t residue 79 THR Chi-restraints excluded: chain t residue 84 ASP Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 121 LYS Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 243 TYR Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 335 TYR Chi-restraints excluded: chain N residue 348 SER Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 442 SER Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 9 VAL Chi-restraints excluded: chain n residue 19 ILE Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 63 ASP Chi-restraints excluded: chain n residue 67 GLN Chi-restraints excluded: chain n residue 75 SER Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain n residue 116 ASN Chi-restraints excluded: chain n residue 120 SER Chi-restraints excluded: chain n residue 137 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 42 THR Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 271 MET Chi-restraints excluded: chain H residue 318 VAL Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 497 THR Chi-restraints excluded: chain H residue 504 ASP Chi-restraints excluded: chain h residue 14 ASN Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain h residue 68 VAL Chi-restraints excluded: chain h residue 102 MET Chi-restraints excluded: chain B residue 4 TYR Chi-restraints excluded: chain B residue 31 THR Chi-restraints excluded: chain B residue 46 ASN Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 87 VAL Chi-restraints excluded: chain B residue 265 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 338 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 404 CYS Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 442 SER Chi-restraints excluded: chain B residue 451 VAL Chi-restraints excluded: chain B residue 472 VAL Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 19 ILE Chi-restraints excluded: chain b residue 26 TYR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 52 ASN Chi-restraints excluded: chain b residue 57 MET Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 106 ASP Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain b residue 135 LEU Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 90 VAL Chi-restraints excluded: chain U residue 257 GLU Chi-restraints excluded: chain U residue 279 ILE Chi-restraints excluded: chain U residue 338 ILE Chi-restraints excluded: chain U residue 404 CYS Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 457 HIS Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 483 GLN Chi-restraints excluded: chain U residue 491 VAL Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 27 LEU Chi-restraints excluded: chain u residue 46 GLN Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 80 GLN Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 472 VAL Chi-restraints excluded: chain O residue 481 PHE Chi-restraints excluded: chain O residue 489 TYR Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 75 SER Chi-restraints excluded: chain o residue 98 THR Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 260 ASP Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 453 GLU Chi-restraints excluded: chain I residue 455 ASN Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain I residue 497 THR Chi-restraints excluded: chain I residue 504 ASP Chi-restraints excluded: chain I residue 511 GLU Chi-restraints excluded: chain i residue 14 ASN Chi-restraints excluded: chain i residue 48 THR Chi-restraints excluded: chain i residue 131 ASP Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain C residue 4 TYR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 73 SER Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 262 ILE Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 338 ILE Chi-restraints excluded: chain C residue 341 PHE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 395 ASP Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain C residue 507 ARG Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 19 ILE Chi-restraints excluded: chain c residue 26 TYR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 55 THR Chi-restraints excluded: chain c residue 85 SER Chi-restraints excluded: chain c residue 106 ASP Chi-restraints excluded: chain c residue 137 GLU Chi-restraints excluded: chain c residue 141 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 729 optimal weight: 6.9990 chunk 471 optimal weight: 9.9990 chunk 704 optimal weight: 9.9990 chunk 355 optimal weight: 4.9990 chunk 231 optimal weight: 3.9990 chunk 228 optimal weight: 0.6980 chunk 750 optimal weight: 2.9990 chunk 803 optimal weight: 0.0670 chunk 583 optimal weight: 7.9990 chunk 109 optimal weight: 6.9990 chunk 927 optimal weight: 10.0000 overall best weight: 2.5524 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 321 GLN P 376 ASN ** p 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 52 ASN ** D 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 GLN ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 ASN w 45 ASN ** q 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 18 GLN r 52 ASN ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 45 ASN M 371 HIS g 28 ASN A 294 HIS ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 394 GLN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 52 ASN I 394 GLN I 455 ASN ** i 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 394 GLN ** c 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7158 moved from start: 0.6723 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 98640 Z= 0.234 Angle : 0.714 13.370 134400 Z= 0.376 Chirality : 0.049 0.279 14712 Planarity : 0.005 0.076 17784 Dihedral : 5.809 55.217 13652 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 14.92 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.60 % Favored : 91.21 % Rotamer: Outliers : 4.77 % Allowed : 19.34 % Favored : 75.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % 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: -1.91 (0.07), residues: 12288 helix: 0.81 (0.10), residues: 3030 sheet: -0.04 (0.13), residues: 1710 loop : -2.64 (0.06), residues: 7548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP N 319 HIS 0.026 0.001 HIS V 72 PHE 0.040 0.002 PHE Q 452 TYR 0.039 0.002 TYR b 42 ARG 0.012 0.001 ARG k 41 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2232 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 485 poor density : 1747 time to evaluate : 8.182 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: V 1 MET cc_start: 0.7995 (ptp) cc_final: 0.7669 (ptp) REVERT: V 79 ASN cc_start: 0.7994 (t0) cc_final: 0.7714 (t0) REVERT: v 112 TRP cc_start: 0.6832 (m100) cc_final: 0.6622 (m-90) REVERT: p 7 GLU cc_start: 0.8982 (pm20) cc_final: 0.8420 (pm20) REVERT: J 75 TYR cc_start: 0.7511 (OUTLIER) cc_final: 0.7287 (m-10) REVERT: J 408 PHE cc_start: 0.7026 (OUTLIER) cc_final: 0.6684 (m-10) REVERT: J 489 TYR cc_start: 0.8220 (p90) cc_final: 0.7696 (p90) REVERT: j 95 LYS cc_start: 0.8002 (mtpt) cc_final: 0.7514 (mtpt) REVERT: D 68 TYR cc_start: 0.4376 (OUTLIER) cc_final: 0.4025 (t80) REVERT: D 339 LYS cc_start: 0.7390 (tttt) cc_final: 0.7064 (ttmt) REVERT: d 44 GLN cc_start: 0.6821 (OUTLIER) cc_final: 0.5992 (pp30) REVERT: d 84 ASP cc_start: 0.7825 (OUTLIER) cc_final: 0.7558 (t0) REVERT: d 116 ASN cc_start: 0.5513 (OUTLIER) cc_final: 0.5039 (t0) REVERT: W 1 MET cc_start: 0.8344 (ptp) cc_final: 0.8094 (ptp) REVERT: W 79 ASN cc_start: 0.8480 (t0) cc_final: 0.8101 (t0) REVERT: W 306 ASP cc_start: 0.7572 (OUTLIER) cc_final: 0.6746 (p0) REVERT: W 380 ARG cc_start: 0.7840 (OUTLIER) cc_final: 0.7372 (mtm180) REVERT: W 449 TRP cc_start: 0.7464 (m-10) cc_final: 0.7175 (m-10) REVERT: w 112 TRP cc_start: 0.6800 (m100) cc_final: 0.6296 (m-90) REVERT: w 116 ASN cc_start: 0.7414 (p0) cc_final: 0.6953 (p0) REVERT: Q 61 PHE cc_start: 0.3920 (t80) cc_final: 0.2300 (t80) REVERT: Q 441 GLU cc_start: 0.7245 (tm-30) cc_final: 0.6855 (tm-30) REVERT: Q 481 PHE cc_start: 0.4967 (m-80) cc_final: 0.4742 (m-80) REVERT: q 7 GLU cc_start: 0.8456 (OUTLIER) cc_final: 0.8146 (pm20) REVERT: q 54 VAL cc_start: 0.7917 (OUTLIER) cc_final: 0.7653 (t) REVERT: q 135 LEU cc_start: 0.8578 (OUTLIER) cc_final: 0.8140 (mt) REVERT: K 333 LEU cc_start: 0.5468 (tp) cc_final: 0.5216 (pt) REVERT: K 387 LEU cc_start: 0.8260 (mp) cc_final: 0.7667 (tp) REVERT: k 3 LEU cc_start: 0.7720 (mt) cc_final: 0.7352 (mt) REVERT: k 15 PHE cc_start: 0.7655 (m-80) cc_final: 0.7253 (m-80) REVERT: k 23 MET cc_start: 0.6780 (mtt) cc_final: 0.6545 (mtt) REVERT: k 43 GLN cc_start: 0.4433 (pm20) cc_final: 0.4197 (pm20) REVERT: E 298 MET cc_start: 0.7826 (OUTLIER) cc_final: 0.7283 (mmm) REVERT: E 406 ARG cc_start: 0.8077 (OUTLIER) cc_final: 0.7129 (mtm-85) REVERT: e 14 ASN cc_start: 0.8270 (m110) cc_final: 0.8063 (m110) REVERT: e 26 TYR cc_start: 0.7338 (OUTLIER) cc_final: 0.6909 (p90) REVERT: e 55 THR cc_start: 0.5394 (OUTLIER) cc_final: 0.5013 (p) REVERT: e 68 VAL cc_start: 0.9331 (OUTLIER) cc_final: 0.9127 (t) REVERT: e 116 ASN cc_start: 0.6650 (m-40) cc_final: 0.5738 (t0) REVERT: X 50 LEU cc_start: 0.8258 (OUTLIER) cc_final: 0.8032 (tt) REVERT: X 257 GLU cc_start: 0.6529 (OUTLIER) cc_final: 0.6129 (mp0) REVERT: X 271 MET cc_start: 0.5145 (tpp) cc_final: 0.4478 (tpp) REVERT: X 335 TYR cc_start: 0.5717 (OUTLIER) cc_final: 0.4588 (t80) REVERT: X 475 TRP cc_start: 0.7902 (OUTLIER) cc_final: 0.6804 (t-100) REVERT: X 476 ARG cc_start: 0.7437 (tpm170) cc_final: 0.6529 (tpp-160) REVERT: x 141 ILE cc_start: 0.9013 (mp) cc_final: 0.8643 (tt) REVERT: R 320 ARG cc_start: 0.6738 (mtp-110) cc_final: 0.6183 (tmt170) REVERT: R 490 TYR cc_start: 0.6854 (t80) cc_final: 0.6506 (t80) REVERT: r 56 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7550 (mt) REVERT: L 298 MET cc_start: 0.7072 (tpp) cc_final: 0.6766 (mmt) REVERT: L 333 LEU cc_start: 0.5882 (OUTLIER) cc_final: 0.5410 (pt) REVERT: L 387 LEU cc_start: 0.8114 (mp) cc_final: 0.7617 (tp) REVERT: L 408 PHE cc_start: 0.7395 (OUTLIER) cc_final: 0.6905 (m-80) REVERT: L 489 TYR cc_start: 0.8487 (p90) cc_final: 0.7329 (p90) REVERT: F 448 GLN cc_start: 0.7320 (mm-40) cc_final: 0.6697 (tt0) REVERT: S 79 ASN cc_start: 0.7992 (t0) cc_final: 0.7740 (t0) REVERT: S 257 GLU cc_start: 0.6024 (OUTLIER) cc_final: 0.5457 (mp0) REVERT: s 57 MET cc_start: 0.8069 (mmm) cc_final: 0.6745 (ptt) REVERT: s 149 GLU cc_start: 0.7755 (tp30) cc_final: 0.7313 (tm-30) REVERT: M 271 MET cc_start: 0.6970 (tpp) cc_final: 0.6760 (tpp) REVERT: M 320 ARG cc_start: 0.6111 (mtp-110) cc_final: 0.5705 (tmt170) REVERT: M 430 LEU cc_start: 0.8485 (mt) cc_final: 0.7981 (tp) REVERT: M 489 TYR cc_start: 0.7319 (OUTLIER) cc_final: 0.6646 (t80) REVERT: m 1 MET cc_start: 0.6218 (ppp) cc_final: 0.5937 (ppp) REVERT: m 7 GLU cc_start: 0.8893 (pm20) cc_final: 0.8371 (pm20) REVERT: m 48 THR cc_start: 0.5545 (p) cc_final: 0.4500 (p) REVERT: m 104 TYR cc_start: 0.5019 (m-80) cc_final: 0.4622 (m-10) REVERT: G 408 PHE cc_start: 0.6960 (OUTLIER) cc_final: 0.6740 (m-10) REVERT: G 416 TRP cc_start: 0.7296 (m100) cc_final: 0.7081 (m100) REVERT: g 27 LEU cc_start: 0.8074 (mt) cc_final: 0.7519 (mp) REVERT: g 67 GLN cc_start: 0.7986 (OUTLIER) cc_final: 0.7480 (tp-100) REVERT: g 145 GLU cc_start: 0.7170 (pp20) cc_final: 0.6946 (pp20) REVERT: A 400 ILE cc_start: 0.8003 (OUTLIER) cc_final: 0.7730 (mt) REVERT: a 55 THR cc_start: 0.5672 (OUTLIER) cc_final: 0.5255 (p) REVERT: a 84 ASP cc_start: 0.7894 (OUTLIER) cc_final: 0.7605 (t0) REVERT: a 116 ASN cc_start: 0.6006 (t0) cc_final: 0.5795 (t0) REVERT: T 1 MET cc_start: 0.8073 (ptp) cc_final: 0.7770 (ptp) REVERT: T 79 ASN cc_start: 0.8473 (t0) cc_final: 0.8117 (t0) REVERT: T 250 ARG cc_start: 0.6955 (tpt90) cc_final: 0.6735 (tpt90) REVERT: T 306 ASP cc_start: 0.7592 (OUTLIER) cc_final: 0.6730 (p0) REVERT: T 347 GLN cc_start: 0.8109 (pm20) cc_final: 0.7560 (mm-40) REVERT: T 449 TRP cc_start: 0.7597 (m-10) cc_final: 0.7295 (m-10) REVERT: t 121 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8668 (ttmm) REVERT: N 271 MET cc_start: 0.5757 (tpp) cc_final: 0.5274 (ttt) REVERT: n 135 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.7950 (mt) REVERT: H 489 TYR cc_start: 0.8419 (p90) cc_final: 0.7532 (p90) REVERT: h 3 LEU cc_start: 0.7880 (mt) cc_final: 0.7395 (mp) REVERT: B 298 MET cc_start: 0.7853 (OUTLIER) cc_final: 0.7364 (mmm) REVERT: b 26 TYR cc_start: 0.7168 (OUTLIER) cc_final: 0.6845 (p90) REVERT: b 27 LEU cc_start: 0.9002 (mm) cc_final: 0.8688 (mp) REVERT: b 37 GLN cc_start: 0.7476 (pt0) cc_final: 0.7185 (pt0) REVERT: b 44 GLN cc_start: 0.6804 (pt0) cc_final: 0.6549 (pt0) REVERT: b 115 ARG cc_start: 0.5890 (OUTLIER) cc_final: 0.5093 (ptm160) REVERT: b 116 ASN cc_start: 0.6470 (t0) cc_final: 0.5756 (t0) REVERT: U 50 LEU cc_start: 0.8145 (OUTLIER) cc_final: 0.7922 (tt) REVERT: U 271 MET cc_start: 0.4921 (tpp) cc_final: 0.4253 (tpp) REVERT: U 449 TRP cc_start: 0.7596 (m-10) cc_final: 0.7321 (m-10) REVERT: U 476 ARG cc_start: 0.7367 (tpm170) cc_final: 0.6787 (tpm170) REVERT: u 94 ARG cc_start: 0.6642 (ttt180) cc_final: 0.6157 (ttm-80) REVERT: o 42 TYR cc_start: 0.6638 (t80) cc_final: 0.6378 (t80) REVERT: o 90 MET cc_start: 0.5773 (ppp) cc_final: 0.5533 (ppp) REVERT: I 79 ASN cc_start: 0.7852 (m-40) cc_final: 0.7503 (t0) REVERT: I 298 MET cc_start: 0.7104 (tpp) cc_final: 0.6828 (mmt) REVERT: I 333 LEU cc_start: 0.5544 (OUTLIER) cc_final: 0.5228 (pt) REVERT: I 408 PHE cc_start: 0.7402 (OUTLIER) cc_final: 0.6995 (m-80) REVERT: I 416 TRP cc_start: 0.6879 (m100) cc_final: 0.6521 (m100) REVERT: I 489 TYR cc_start: 0.8427 (p90) cc_final: 0.7313 (p90) REVERT: C 377 GLU cc_start: 0.8056 (mp0) cc_final: 0.7409 (mp0) REVERT: c 116 ASN cc_start: 0.6238 (m-40) cc_final: 0.5800 (m-40) outliers start: 485 outliers final: 357 residues processed: 2029 average time/residue: 0.8294 time to fit residues: 2926.1207 Evaluate side-chains 2059 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 1663 time to evaluate : 8.156 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 267 VAL Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain V residue 486 ASP Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 26 TYR Chi-restraints excluded: chain v residue 35 ILE Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 52 ASN Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 136 THR Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 270 LEU Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 431 ASN Chi-restraints excluded: chain P residue 453 GLU Chi-restraints excluded: chain P residue 489 TYR Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 75 SER Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 101 VAL Chi-restraints excluded: chain p residue 137 GLU Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 75 TYR Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 356 HIS Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 420 THR Chi-restraints excluded: chain J residue 452 PHE Chi-restraints excluded: chain J residue 472 VAL Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 26 TYR Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 52 ASN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain j residue 104 TYR Chi-restraints excluded: chain D residue 4 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 68 TYR Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 338 ILE Chi-restraints excluded: chain D residue 451 VAL Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 44 GLN Chi-restraints excluded: chain d residue 52 ASN Chi-restraints excluded: chain d residue 84 ASP Chi-restraints excluded: chain d residue 85 SER Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 116 ASN Chi-restraints excluded: chain d residue 135 LEU Chi-restraints excluded: chain d residue 141 ILE Chi-restraints excluded: chain d residue 143 PHE Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 237 HIS Chi-restraints excluded: chain W residue 257 GLU Chi-restraints excluded: chain W residue 267 VAL Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 380 ARG Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain W residue 490 TYR Chi-restraints excluded: chain w residue 46 GLN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 84 ASP Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 144 GLU Chi-restraints excluded: chain Q residue 64 PHE Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 471 LEU Chi-restraints excluded: chain Q residue 489 TYR Chi-restraints excluded: chain q residue 7 GLU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 54 VAL Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 75 SER Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 120 SER Chi-restraints excluded: chain q residue 135 LEU Chi-restraints excluded: chain q residue 137 GLU Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 356 HIS Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 452 PHE Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain K residue 497 THR Chi-restraints excluded: chain k residue 14 ASN Chi-restraints excluded: chain k residue 27 LEU Chi-restraints excluded: chain k residue 62 LYS Chi-restraints excluded: chain k residue 141 ILE Chi-restraints excluded: chain E residue 4 TYR Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 338 ILE Chi-restraints excluded: chain E residue 341 PHE Chi-restraints excluded: chain E residue 406 ARG Chi-restraints excluded: chain E residue 442 SER Chi-restraints excluded: chain E residue 472 VAL Chi-restraints excluded: chain E residue 489 TYR Chi-restraints excluded: chain e residue 19 ILE Chi-restraints excluded: chain e residue 26 TYR Chi-restraints excluded: chain e residue 55 THR Chi-restraints excluded: chain e residue 68 VAL Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 90 VAL Chi-restraints excluded: chain X residue 257 GLU Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 457 HIS Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 483 GLN Chi-restraints excluded: chain X residue 511 GLU Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 80 GLN Chi-restraints excluded: chain x residue 102 MET Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 481 PHE Chi-restraints excluded: chain R residue 489 TYR Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 63 ASP Chi-restraints excluded: chain r residue 73 SER Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 452 PHE Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain L residue 497 THR Chi-restraints excluded: chain L residue 511 GLU Chi-restraints excluded: chain l residue 104 TYR Chi-restraints excluded: chain l residue 131 ASP Chi-restraints excluded: chain l residue 141 ILE Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain F residue 4 TYR Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 262 ILE Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 333 LEU Chi-restraints excluded: chain F residue 338 ILE Chi-restraints excluded: chain F residue 341 PHE Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 421 LEU Chi-restraints excluded: chain F residue 472 VAL Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain f residue 52 ASN Chi-restraints excluded: chain f residue 85 SER Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 257 GLU Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain S residue 510 CYS Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 46 GLN Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 52 ASN Chi-restraints excluded: chain s residue 79 THR Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain s residue 136 THR Chi-restraints excluded: chain s residue 139 ILE Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 305 ILE Chi-restraints excluded: chain M residue 415 VAL Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 45 ASN Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 75 SER Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 120 SER Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain G residue 42 THR Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 472 VAL Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain g residue 67 GLN Chi-restraints excluded: chain g residue 104 TYR Chi-restraints excluded: chain g residue 114 LEU Chi-restraints excluded: chain A residue 3 SER Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 262 ILE Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain A residue 341 PHE Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 472 VAL Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain a residue 84 ASP Chi-restraints excluded: chain a residue 85 SER Chi-restraints excluded: chain a residue 106 ASP Chi-restraints excluded: chain a residue 135 LEU Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 257 GLU Chi-restraints excluded: chain T residue 262 ILE Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain T residue 490 TYR Chi-restraints excluded: chain t residue 11 VAL Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain t residue 46 GLN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 84 ASP Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 121 LYS Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 348 SER Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 442 SER Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 52 ASN Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 63 ASP Chi-restraints excluded: chain n residue 67 GLN Chi-restraints excluded: chain n residue 75 SER Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 120 SER Chi-restraints excluded: chain n residue 135 LEU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 42 THR Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 370 VAL Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 452 PHE Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain h residue 14 ASN Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain h residue 68 VAL Chi-restraints excluded: chain h residue 102 MET Chi-restraints excluded: chain h residue 104 TYR Chi-restraints excluded: chain h residue 141 ILE Chi-restraints excluded: chain B residue 4 TYR Chi-restraints excluded: chain B residue 31 THR Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 338 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 451 VAL Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 19 ILE Chi-restraints excluded: chain b residue 26 TYR Chi-restraints excluded: chain b residue 52 ASN Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 90 VAL Chi-restraints excluded: chain U residue 257 GLU Chi-restraints excluded: chain U residue 291 LEU Chi-restraints excluded: chain U residue 338 ILE Chi-restraints excluded: chain U residue 340 SER Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 457 HIS Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 483 GLN Chi-restraints excluded: chain U residue 491 VAL Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 481 PHE Chi-restraints excluded: chain O residue 489 TYR Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 75 SER Chi-restraints excluded: chain o residue 98 THR Chi-restraints excluded: chain o residue 146 LEU Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 333 LEU Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain I residue 497 THR Chi-restraints excluded: chain i residue 102 MET Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain i residue 131 ASP Chi-restraints excluded: chain i residue 143 PHE Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain C residue 4 TYR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 73 SER Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 262 ILE Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 338 ILE Chi-restraints excluded: chain C residue 341 PHE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 14 ASN Chi-restraints excluded: chain c residue 19 ILE Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 55 THR Chi-restraints excluded: chain c residue 85 SER Chi-restraints excluded: chain c residue 106 ASP Chi-restraints excluded: chain c residue 141 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 1073 optimal weight: 10.0000 chunk 1130 optimal weight: 20.0000 chunk 1031 optimal weight: 0.7980 chunk 1099 optimal weight: 8.9990 chunk 1129 optimal weight: 6.9990 chunk 661 optimal weight: 9.9990 chunk 478 optimal weight: 5.9990 chunk 863 optimal weight: 6.9990 chunk 337 optimal weight: 2.9990 chunk 993 optimal weight: 4.9990 chunk 1039 optimal weight: 5.9990 overall best weight: 4.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** v 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 376 ASN ** p 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 52 ASN j 67 GLN ** D 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 GLN ** d 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 45 ASN ** k 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 45 ASN ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 67 GLN ** x 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 80 GLN l 116 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 376 ASN ** F 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 GLN ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 371 HIS m 18 GLN ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 394 GLN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 18 GLN ** O 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 46 GLN o 52 ASN o 80 GLN I 394 GLN I 455 ASN i 52 ASN C 394 GLN c 37 GLN ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7217 moved from start: 0.6938 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.097 98640 Z= 0.298 Angle : 0.753 12.029 134400 Z= 0.396 Chirality : 0.050 0.243 14712 Planarity : 0.005 0.100 17784 Dihedral : 5.881 55.815 13652 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 16.17 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.45 % Favored : 89.35 % Rotamer: Outliers : 4.72 % Allowed : 19.60 % Favored : 75.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -1.98 (0.07), residues: 12288 helix: 0.77 (0.10), residues: 3000 sheet: -0.07 (0.13), residues: 1680 loop : -2.68 (0.06), residues: 7608 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.085 0.002 TRP N 319 HIS 0.010 0.001 HIS H 237 PHE 0.037 0.002 PHE u 143 TYR 0.044 0.002 TYR b 42 ARG 0.013 0.001 ARG J 250 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2153 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 480 poor density : 1673 time to evaluate : 8.130 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: V 1 MET cc_start: 0.8134 (ptp) cc_final: 0.7785 (ptp) REVERT: V 79 ASN cc_start: 0.7992 (t0) cc_final: 0.7750 (t0) REVERT: V 457 HIS cc_start: 0.7307 (p90) cc_final: 0.6924 (p90) REVERT: p 7 GLU cc_start: 0.9002 (pm20) cc_final: 0.8567 (pm20) REVERT: J 75 TYR cc_start: 0.7642 (OUTLIER) cc_final: 0.7394 (m-10) REVERT: J 408 PHE cc_start: 0.6978 (OUTLIER) cc_final: 0.6735 (m-10) REVERT: J 489 TYR cc_start: 0.8306 (p90) cc_final: 0.7814 (p90) REVERT: j 41 ARG cc_start: 0.7945 (tpp80) cc_final: 0.7549 (mmm-85) REVERT: j 95 LYS cc_start: 0.8070 (mtpt) cc_final: 0.7767 (mtpt) REVERT: D 68 TYR cc_start: 0.4574 (OUTLIER) cc_final: 0.4139 (t80) REVERT: D 339 LYS cc_start: 0.7428 (tttt) cc_final: 0.7118 (ttmt) REVERT: d 44 GLN cc_start: 0.7006 (OUTLIER) cc_final: 0.6182 (pp30) REVERT: d 84 ASP cc_start: 0.7893 (m-30) cc_final: 0.7598 (t0) REVERT: W 1 MET cc_start: 0.8377 (ptp) cc_final: 0.8114 (ptp) REVERT: W 79 ASN cc_start: 0.8556 (t0) cc_final: 0.8228 (t0) REVERT: W 306 ASP cc_start: 0.7136 (OUTLIER) cc_final: 0.6785 (p0) REVERT: W 380 ARG cc_start: 0.7806 (OUTLIER) cc_final: 0.7242 (mtm180) REVERT: W 449 TRP cc_start: 0.7589 (m-10) cc_final: 0.7290 (m-10) REVERT: w 20 ASP cc_start: 0.7925 (m-30) cc_final: 0.7724 (p0) REVERT: w 112 TRP cc_start: 0.6813 (m100) cc_final: 0.6326 (m-90) REVERT: w 121 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8817 (ttmm) REVERT: Q 61 PHE cc_start: 0.4138 (t80) cc_final: 0.2381 (t80) REVERT: Q 481 PHE cc_start: 0.5110 (m-80) cc_final: 0.4840 (m-80) REVERT: q 7 GLU cc_start: 0.8480 (OUTLIER) cc_final: 0.8116 (pm20) REVERT: q 25 GLU cc_start: 0.8289 (tm-30) cc_final: 0.7441 (tt0) REVERT: q 135 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8401 (mt) REVERT: K 333 LEU cc_start: 0.5537 (tp) cc_final: 0.5300 (pt) REVERT: K 387 LEU cc_start: 0.8340 (mp) cc_final: 0.7688 (tp) REVERT: K 489 TYR cc_start: 0.8492 (p90) cc_final: 0.7984 (p90) REVERT: k 3 LEU cc_start: 0.7868 (mt) cc_final: 0.7611 (mt) REVERT: k 15 PHE cc_start: 0.7685 (m-80) cc_final: 0.7265 (m-80) REVERT: k 43 GLN cc_start: 0.4591 (pm20) cc_final: 0.3942 (pm20) REVERT: E 298 MET cc_start: 0.7928 (OUTLIER) cc_final: 0.7597 (mmp) REVERT: e 26 TYR cc_start: 0.7364 (OUTLIER) cc_final: 0.7151 (p90) REVERT: e 55 THR cc_start: 0.5384 (OUTLIER) cc_final: 0.5038 (p) REVERT: e 116 ASN cc_start: 0.6856 (OUTLIER) cc_final: 0.5616 (t0) REVERT: X 50 LEU cc_start: 0.8322 (OUTLIER) cc_final: 0.8099 (tt) REVERT: X 271 MET cc_start: 0.5200 (tpp) cc_final: 0.4530 (tpp) REVERT: X 335 TYR cc_start: 0.5928 (OUTLIER) cc_final: 0.5002 (t80) REVERT: X 449 TRP cc_start: 0.7352 (m-10) cc_final: 0.7091 (m-10) REVERT: X 475 TRP cc_start: 0.7994 (OUTLIER) cc_final: 0.6775 (t-100) REVERT: X 476 ARG cc_start: 0.7359 (tpm170) cc_final: 0.6448 (tpp-160) REVERT: x 141 ILE cc_start: 0.9029 (mp) cc_final: 0.8688 (tt) REVERT: R 320 ARG cc_start: 0.6786 (mtp-110) cc_final: 0.6360 (tmt170) REVERT: R 490 TYR cc_start: 0.6964 (t80) cc_final: 0.6633 (t80) REVERT: r 56 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7584 (mt) REVERT: L 298 MET cc_start: 0.7113 (tpp) cc_final: 0.6698 (mmt) REVERT: L 333 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5326 (pt) REVERT: L 387 LEU cc_start: 0.8089 (mp) cc_final: 0.7584 (tp) REVERT: L 408 PHE cc_start: 0.7459 (OUTLIER) cc_final: 0.7074 (m-80) REVERT: L 416 TRP cc_start: 0.6977 (m100) cc_final: 0.6605 (m100) REVERT: L 489 TYR cc_start: 0.8540 (p90) cc_final: 0.7292 (p90) REVERT: F 243 TYR cc_start: 0.6595 (t80) cc_final: 0.6140 (t80) REVERT: S 79 ASN cc_start: 0.8064 (t0) cc_final: 0.7819 (t0) REVERT: S 257 GLU cc_start: 0.6149 (OUTLIER) cc_final: 0.5572 (mp0) REVERT: S 347 GLN cc_start: 0.8456 (pm20) cc_final: 0.7856 (mp10) REVERT: s 57 MET cc_start: 0.8135 (mmm) cc_final: 0.7031 (ptt) REVERT: s 149 GLU cc_start: 0.8008 (tp30) cc_final: 0.7427 (tm-30) REVERT: M 271 MET cc_start: 0.6985 (tpp) cc_final: 0.6765 (tpp) REVERT: M 320 ARG cc_start: 0.6305 (mtp-110) cc_final: 0.5796 (tmt170) REVERT: M 361 TRP cc_start: 0.6563 (m-90) cc_final: 0.6220 (m-90) REVERT: M 430 LEU cc_start: 0.8687 (mt) cc_final: 0.8076 (tp) REVERT: m 1 MET cc_start: 0.6287 (ppp) cc_final: 0.6055 (ppp) REVERT: m 7 GLU cc_start: 0.8991 (pm20) cc_final: 0.8638 (pm20) REVERT: m 104 TYR cc_start: 0.5171 (m-80) cc_final: 0.4687 (m-10) REVERT: G 408 PHE cc_start: 0.7057 (OUTLIER) cc_final: 0.6770 (m-10) REVERT: g 15 PHE cc_start: 0.7674 (m-80) cc_final: 0.7403 (m-10) REVERT: g 68 VAL cc_start: 0.8559 (t) cc_final: 0.8344 (p) REVERT: g 105 GLU cc_start: 0.8066 (OUTLIER) cc_final: 0.7758 (mt-10) REVERT: g 145 GLU cc_start: 0.7332 (pp20) cc_final: 0.6869 (pp20) REVERT: A 377 GLU cc_start: 0.7684 (mp0) cc_final: 0.7459 (mm-30) REVERT: A 400 ILE cc_start: 0.7972 (OUTLIER) cc_final: 0.7705 (mt) REVERT: a 55 THR cc_start: 0.6039 (OUTLIER) cc_final: 0.5533 (p) REVERT: a 84 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.7629 (t0) REVERT: T 1 MET cc_start: 0.8114 (ptp) cc_final: 0.7806 (ptp) REVERT: T 79 ASN cc_start: 0.8512 (t0) cc_final: 0.8154 (t0) REVERT: T 250 ARG cc_start: 0.7104 (tpt90) cc_final: 0.6891 (tpt90) REVERT: T 306 ASP cc_start: 0.7127 (OUTLIER) cc_final: 0.6788 (p0) REVERT: T 347 GLN cc_start: 0.8163 (pm20) cc_final: 0.7578 (mm-40) REVERT: T 449 TRP cc_start: 0.7635 (m-10) cc_final: 0.7360 (m-10) REVERT: t 102 MET cc_start: 0.7942 (mtt) cc_final: 0.7705 (mtt) REVERT: t 121 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8615 (ttmm) REVERT: N 271 MET cc_start: 0.5943 (tpp) cc_final: 0.5385 (ttt) REVERT: N 298 MET cc_start: 0.7542 (mmm) cc_final: 0.7041 (mmm) REVERT: n 41 ARG cc_start: 0.7003 (ttp-170) cc_final: 0.6647 (ttp80) REVERT: H 489 TYR cc_start: 0.8578 (p90) cc_final: 0.7624 (p90) REVERT: h 3 LEU cc_start: 0.7696 (mt) cc_final: 0.7341 (mt) REVERT: h 94 ARG cc_start: 0.7187 (mmm-85) cc_final: 0.6951 (mmm-85) REVERT: B 298 MET cc_start: 0.7927 (OUTLIER) cc_final: 0.7364 (mmm) REVERT: b 27 LEU cc_start: 0.9008 (mm) cc_final: 0.8685 (mp) REVERT: b 44 GLN cc_start: 0.6852 (pt0) cc_final: 0.6581 (pt0) REVERT: b 115 ARG cc_start: 0.6034 (OUTLIER) cc_final: 0.5284 (mtp180) REVERT: b 116 ASN cc_start: 0.6582 (t0) cc_final: 0.5938 (t0) REVERT: U 50 LEU cc_start: 0.8261 (OUTLIER) cc_final: 0.8054 (tt) REVERT: U 271 MET cc_start: 0.5190 (tpp) cc_final: 0.4515 (tpp) REVERT: U 298 MET cc_start: 0.7582 (mmp) cc_final: 0.7214 (mmp) REVERT: U 449 TRP cc_start: 0.7713 (m-10) cc_final: 0.7316 (m-10) REVERT: U 476 ARG cc_start: 0.7400 (tpm170) cc_final: 0.6945 (tpm170) REVERT: u 94 ARG cc_start: 0.6767 (ttt180) cc_final: 0.6217 (ttm-80) REVERT: u 141 ILE cc_start: 0.9212 (mp) cc_final: 0.8860 (tt) REVERT: o 42 TYR cc_start: 0.6573 (t80) cc_final: 0.6344 (t80) REVERT: I 79 ASN cc_start: 0.7944 (m-40) cc_final: 0.7591 (t0) REVERT: I 298 MET cc_start: 0.7134 (tpp) cc_final: 0.6714 (mmt) REVERT: I 333 LEU cc_start: 0.5578 (tp) cc_final: 0.5280 (pt) REVERT: I 408 PHE cc_start: 0.7370 (OUTLIER) cc_final: 0.6955 (m-80) REVERT: I 416 TRP cc_start: 0.6952 (m100) cc_final: 0.6606 (m100) REVERT: I 489 TYR cc_start: 0.8411 (p90) cc_final: 0.7168 (p90) REVERT: C 377 GLU cc_start: 0.8217 (mp0) cc_final: 0.7470 (mp0) REVERT: c 84 ASP cc_start: 0.7633 (t0) cc_final: 0.7427 (m-30) REVERT: c 116 ASN cc_start: 0.6359 (m-40) cc_final: 0.5852 (m-40) outliers start: 480 outliers final: 383 residues processed: 1968 average time/residue: 0.8204 time to fit residues: 2813.8875 Evaluate side-chains 2033 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 1619 time to evaluate : 8.110 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 267 VAL Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 472 VAL Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 26 TYR Chi-restraints excluded: chain v residue 35 ILE Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 52 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 136 THR Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 304 ILE Chi-restraints excluded: chain P residue 431 ASN Chi-restraints excluded: chain P residue 453 GLU Chi-restraints excluded: chain P residue 489 TYR Chi-restraints excluded: chain p residue 9 VAL Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 75 SER Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 101 VAL Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 75 TYR Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 356 HIS Chi-restraints excluded: chain J residue 408 PHE Chi-restraints excluded: chain J residue 420 THR Chi-restraints excluded: chain J residue 452 PHE Chi-restraints excluded: chain J residue 472 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 26 TYR Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 52 ASN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain D residue 4 TYR Chi-restraints excluded: chain D residue 33 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 68 TYR Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 338 ILE Chi-restraints excluded: chain D residue 451 VAL Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 44 GLN Chi-restraints excluded: chain d residue 52 ASN Chi-restraints excluded: chain d residue 85 SER Chi-restraints excluded: chain d residue 106 ASP Chi-restraints excluded: chain d residue 135 LEU Chi-restraints excluded: chain d residue 143 PHE Chi-restraints excluded: chain W residue 90 VAL Chi-restraints excluded: chain W residue 237 HIS Chi-restraints excluded: chain W residue 257 GLU Chi-restraints excluded: chain W residue 267 VAL Chi-restraints excluded: chain W residue 302 VAL Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 380 ARG Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain W residue 490 TYR Chi-restraints excluded: chain w residue 46 GLN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 84 ASP Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 121 LYS Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 144 GLU Chi-restraints excluded: chain Q residue 64 PHE Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 281 LEU Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 471 LEU Chi-restraints excluded: chain Q residue 489 TYR Chi-restraints excluded: chain q residue 7 GLU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 57 MET Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 75 SER Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 120 SER Chi-restraints excluded: chain q residue 135 LEU Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 356 HIS Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain K residue 472 VAL Chi-restraints excluded: chain K residue 497 THR Chi-restraints excluded: chain k residue 14 ASN Chi-restraints excluded: chain k residue 27 LEU Chi-restraints excluded: chain k residue 62 LYS Chi-restraints excluded: chain k residue 99 ILE Chi-restraints excluded: chain k residue 102 MET Chi-restraints excluded: chain E residue 4 TYR Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 338 ILE Chi-restraints excluded: chain E residue 341 PHE Chi-restraints excluded: chain E residue 442 SER Chi-restraints excluded: chain E residue 472 VAL Chi-restraints excluded: chain E residue 489 TYR Chi-restraints excluded: chain e residue 19 ILE Chi-restraints excluded: chain e residue 26 TYR Chi-restraints excluded: chain e residue 55 THR Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 116 ASN Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 90 VAL Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 404 CYS Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 457 HIS Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 483 GLN Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 80 GLN Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 481 PHE Chi-restraints excluded: chain R residue 489 TYR Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 63 ASP Chi-restraints excluded: chain r residue 67 GLN Chi-restraints excluded: chain r residue 73 SER Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 79 ASN Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 452 PHE Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain L residue 497 THR Chi-restraints excluded: chain L residue 511 GLU Chi-restraints excluded: chain l residue 14 ASN Chi-restraints excluded: chain l residue 104 TYR Chi-restraints excluded: chain l residue 131 ASP Chi-restraints excluded: chain l residue 143 PHE Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain F residue 4 TYR Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 262 ILE Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 333 LEU Chi-restraints excluded: chain F residue 338 ILE Chi-restraints excluded: chain F residue 341 PHE Chi-restraints excluded: chain F residue 367 GLU Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 421 LEU Chi-restraints excluded: chain F residue 451 VAL Chi-restraints excluded: chain F residue 472 VAL Chi-restraints excluded: chain f residue 7 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain f residue 26 TYR Chi-restraints excluded: chain f residue 52 ASN Chi-restraints excluded: chain f residue 85 SER Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain f residue 145 GLU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 257 GLU Chi-restraints excluded: chain S residue 267 VAL Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain S residue 510 CYS Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 46 GLN Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 52 ASN Chi-restraints excluded: chain s residue 79 THR Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain s residue 136 THR Chi-restraints excluded: chain s residue 139 ILE Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 305 ILE Chi-restraints excluded: chain M residue 415 VAL Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 75 SER Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 120 SER Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain G residue 42 THR Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 472 VAL Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 26 TYR Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain g residue 104 TYR Chi-restraints excluded: chain g residue 105 GLU Chi-restraints excluded: chain A residue 3 SER Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 262 ILE Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 472 VAL Chi-restraints excluded: chain a residue 7 GLU Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 43 GLN Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain a residue 84 ASP Chi-restraints excluded: chain a residue 85 SER Chi-restraints excluded: chain a residue 106 ASP Chi-restraints excluded: chain a residue 135 LEU Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 237 HIS Chi-restraints excluded: chain T residue 257 GLU Chi-restraints excluded: chain T residue 262 ILE Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 338 ILE Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain T residue 490 TYR Chi-restraints excluded: chain t residue 11 VAL Chi-restraints excluded: chain t residue 20 ASP Chi-restraints excluded: chain t residue 46 GLN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 79 THR Chi-restraints excluded: chain t residue 84 ASP Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 121 LYS Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 348 SER Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 442 SER Chi-restraints excluded: chain N residue 471 LEU Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 19 ILE Chi-restraints excluded: chain n residue 28 ASN Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 63 ASP Chi-restraints excluded: chain n residue 67 GLN Chi-restraints excluded: chain n residue 75 SER Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 116 ASN Chi-restraints excluded: chain n residue 120 SER Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 42 THR Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 271 MET Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 452 PHE Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 497 THR Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain h residue 14 ASN Chi-restraints excluded: chain h residue 27 LEU Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain h residue 68 VAL Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 102 MET Chi-restraints excluded: chain h residue 104 TYR Chi-restraints excluded: chain B residue 4 TYR Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 338 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 404 CYS Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 451 VAL Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 19 ILE Chi-restraints excluded: chain b residue 26 TYR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 52 ASN Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 106 ASP Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 90 VAL Chi-restraints excluded: chain U residue 257 GLU Chi-restraints excluded: chain U residue 291 LEU Chi-restraints excluded: chain U residue 338 ILE Chi-restraints excluded: chain U residue 340 SER Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 457 HIS Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 483 GLN Chi-restraints excluded: chain U residue 491 VAL Chi-restraints excluded: chain U residue 494 ASP Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 80 GLN Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 481 PHE Chi-restraints excluded: chain O residue 489 TYR Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 75 SER Chi-restraints excluded: chain o residue 98 THR Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 260 ASP Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 450 VAL Chi-restraints excluded: chain I residue 452 PHE Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain I residue 497 THR Chi-restraints excluded: chain I residue 504 ASP Chi-restraints excluded: chain I residue 511 GLU Chi-restraints excluded: chain i residue 14 ASN Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain i residue 131 ASP Chi-restraints excluded: chain i residue 143 PHE Chi-restraints excluded: chain C residue 4 TYR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 73 SER Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 262 ILE Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 338 ILE Chi-restraints excluded: chain C residue 341 PHE Chi-restraints excluded: chain C residue 367 GLU Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 14 ASN Chi-restraints excluded: chain c residue 19 ILE Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 85 SER Chi-restraints excluded: chain c residue 106 ASP Chi-restraints excluded: chain c residue 141 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 1095 optimal weight: 9.9990 chunk 721 optimal weight: 8.9990 chunk 1162 optimal weight: 1.9990 chunk 709 optimal weight: 20.0000 chunk 551 optimal weight: 5.9990 chunk 808 optimal weight: 0.9980 chunk 1219 optimal weight: 10.0000 chunk 1122 optimal weight: 10.0000 chunk 971 optimal weight: 3.9990 chunk 100 optimal weight: 4.9990 chunk 750 optimal weight: 4.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 376 ASN ** p 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 116 ASN D 294 HIS ** D 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 GLN ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 ASN Q 79 ASN q 53 ASN ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 45 ASN ** k 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 14 ASN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 347 GLN ** F 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 371 HIS ** m 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 67 GLN A 80 ASN A 394 GLN ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 96 ASN ** h 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 310 ASN o 52 ASN i 52 ASN C 394 GLN c 37 GLN ** c 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7200 moved from start: 0.7107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 98640 Z= 0.263 Angle : 0.747 14.250 134400 Z= 0.390 Chirality : 0.050 0.271 14712 Planarity : 0.005 0.097 17784 Dihedral : 5.853 56.856 13651 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 15.74 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.47 % Favored : 90.32 % Rotamer: Outliers : 4.31 % Allowed : 20.30 % Favored : 75.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -1.97 (0.07), residues: 12288 helix: 0.87 (0.10), residues: 2982 sheet: -0.11 (0.13), residues: 1650 loop : -2.69 (0.06), residues: 7656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.085 0.002 TRP Q 319 HIS 0.006 0.001 HIS R 457 PHE 0.035 0.002 PHE u 143 TYR 0.045 0.002 TYR b 42 ARG 0.024 0.001 ARG h 41 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24576 Ramachandran restraints generated. 12288 Oldfield, 0 Emsley, 12288 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2125 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 1686 time to evaluate : 8.019 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: V 1 MET cc_start: 0.8100 (ptp) cc_final: 0.7757 (ptp) REVERT: V 79 ASN cc_start: 0.8001 (t0) cc_final: 0.7756 (t0) REVERT: V 260 ASP cc_start: 0.6058 (t0) cc_final: 0.5717 (m-30) REVERT: V 457 HIS cc_start: 0.7235 (p90) cc_final: 0.6944 (p90) REVERT: p 7 GLU cc_start: 0.8994 (pm20) cc_final: 0.8641 (pm20) REVERT: J 75 TYR cc_start: 0.7536 (OUTLIER) cc_final: 0.7294 (m-10) REVERT: J 489 TYR cc_start: 0.8268 (p90) cc_final: 0.7818 (p90) REVERT: j 41 ARG cc_start: 0.7978 (tpp80) cc_final: 0.7597 (mmm-85) REVERT: j 95 LYS cc_start: 0.7963 (mtpt) cc_final: 0.7712 (mtpt) REVERT: D 68 TYR cc_start: 0.4471 (OUTLIER) cc_final: 0.4109 (t80) REVERT: D 339 LYS cc_start: 0.7414 (tttt) cc_final: 0.7185 (ttmt) REVERT: d 84 ASP cc_start: 0.7801 (m-30) cc_final: 0.7588 (t0) REVERT: W 79 ASN cc_start: 0.8559 (t0) cc_final: 0.8218 (t0) REVERT: W 306 ASP cc_start: 0.7134 (OUTLIER) cc_final: 0.6855 (p0) REVERT: W 380 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.7197 (mtm180) REVERT: W 449 TRP cc_start: 0.7603 (m-10) cc_final: 0.7278 (m-10) REVERT: w 20 ASP cc_start: 0.8034 (m-30) cc_final: 0.7826 (p0) REVERT: w 53 ASN cc_start: 0.8074 (t0) cc_final: 0.7827 (t0) REVERT: w 57 MET cc_start: 0.7909 (mmm) cc_final: 0.7558 (mmm) REVERT: w 112 TRP cc_start: 0.6801 (m100) cc_final: 0.6276 (m-90) REVERT: w 121 LYS cc_start: 0.9093 (OUTLIER) cc_final: 0.8808 (ttmm) REVERT: Q 61 PHE cc_start: 0.4021 (t80) cc_final: 0.2349 (t80) REVERT: Q 393 GLU cc_start: 0.6570 (mt-10) cc_final: 0.6284 (mt-10) REVERT: Q 441 GLU cc_start: 0.7272 (tm-30) cc_final: 0.6873 (tm-30) REVERT: Q 481 PHE cc_start: 0.4973 (m-80) cc_final: 0.4683 (m-80) REVERT: q 7 GLU cc_start: 0.8471 (OUTLIER) cc_final: 0.8108 (pm20) REVERT: K 387 LEU cc_start: 0.8302 (mp) cc_final: 0.7691 (tp) REVERT: K 489 TYR cc_start: 0.8459 (p90) cc_final: 0.7929 (p90) REVERT: k 15 PHE cc_start: 0.7632 (m-80) cc_final: 0.7169 (m-80) REVERT: k 23 MET cc_start: 0.6654 (mtt) cc_final: 0.6320 (mtt) REVERT: k 43 GLN cc_start: 0.4928 (pm20) cc_final: 0.4178 (pm20) REVERT: k 46 GLN cc_start: 0.7021 (pm20) cc_final: 0.6060 (mp10) REVERT: E 298 MET cc_start: 0.7904 (OUTLIER) cc_final: 0.7331 (mmm) REVERT: E 406 ARG cc_start: 0.8170 (OUTLIER) cc_final: 0.7234 (mtm-85) REVERT: e 55 THR cc_start: 0.5342 (OUTLIER) cc_final: 0.5009 (p) REVERT: X 50 LEU cc_start: 0.8334 (OUTLIER) cc_final: 0.8124 (tt) REVERT: X 271 MET cc_start: 0.5199 (tpp) cc_final: 0.4518 (tpp) REVERT: X 335 TYR cc_start: 0.5867 (OUTLIER) cc_final: 0.4991 (t80) REVERT: X 449 TRP cc_start: 0.7478 (m-10) cc_final: 0.7106 (m-10) REVERT: X 475 TRP cc_start: 0.7971 (OUTLIER) cc_final: 0.6698 (t-100) REVERT: X 476 ARG cc_start: 0.7385 (tpm170) cc_final: 0.6980 (tpp-160) REVERT: x 141 ILE cc_start: 0.9013 (mp) cc_final: 0.8673 (tt) REVERT: R 490 TYR cc_start: 0.6922 (t80) cc_final: 0.6550 (t80) REVERT: r 23 MET cc_start: 0.6908 (mmm) cc_final: 0.5737 (mmt) REVERT: r 148 VAL cc_start: 0.8950 (t) cc_final: 0.8700 (m) REVERT: L 298 MET cc_start: 0.7143 (tpp) cc_final: 0.6713 (mmt) REVERT: L 333 LEU cc_start: 0.5625 (OUTLIER) cc_final: 0.5317 (pt) REVERT: L 387 LEU cc_start: 0.8122 (mp) cc_final: 0.7614 (tp) REVERT: L 408 PHE cc_start: 0.7446 (OUTLIER) cc_final: 0.7082 (m-80) REVERT: L 416 TRP cc_start: 0.6943 (m100) cc_final: 0.6613 (m100) REVERT: L 489 TYR cc_start: 0.8518 (p90) cc_final: 0.8128 (p90) REVERT: l 41 ARG cc_start: 0.7062 (mtp180) cc_final: 0.6787 (mtp180) REVERT: F 243 TYR cc_start: 0.6601 (t80) cc_final: 0.6295 (t80) REVERT: S 79 ASN cc_start: 0.8042 (t0) cc_final: 0.7836 (t0) REVERT: S 257 GLU cc_start: 0.6050 (OUTLIER) cc_final: 0.5496 (mp0) REVERT: S 347 GLN cc_start: 0.8444 (pm20) cc_final: 0.7849 (mp10) REVERT: s 57 MET cc_start: 0.8072 (mmm) cc_final: 0.7054 (ptt) REVERT: s 149 GLU cc_start: 0.7998 (tp30) cc_final: 0.7187 (tm-30) REVERT: M 271 MET cc_start: 0.6997 (tpp) cc_final: 0.6778 (tpp) REVERT: M 320 ARG cc_start: 0.6156 (mtp-110) cc_final: 0.5691 (tmt170) REVERT: M 361 TRP cc_start: 0.6432 (m-90) cc_final: 0.6009 (m-90) REVERT: M 430 LEU cc_start: 0.8639 (mt) cc_final: 0.8025 (tp) REVERT: M 489 TYR cc_start: 0.7221 (OUTLIER) cc_final: 0.6646 (t80) REVERT: m 1 MET cc_start: 0.6409 (ppp) cc_final: 0.6200 (ppp) REVERT: m 7 GLU cc_start: 0.8979 (pm20) cc_final: 0.8747 (pm20) REVERT: m 62 LYS cc_start: 0.8160 (tptt) cc_final: 0.7956 (tptp) REVERT: m 104 TYR cc_start: 0.5255 (m-80) cc_final: 0.4793 (m-10) REVERT: G 408 PHE cc_start: 0.6977 (OUTLIER) cc_final: 0.6758 (m-10) REVERT: G 489 TYR cc_start: 0.8585 (p90) cc_final: 0.7908 (p90) REVERT: A 377 GLU cc_start: 0.7738 (mp0) cc_final: 0.7494 (mm-30) REVERT: A 400 ILE cc_start: 0.7940 (OUTLIER) cc_final: 0.7675 (mt) REVERT: a 55 THR cc_start: 0.6065 (OUTLIER) cc_final: 0.5762 (p) REVERT: a 84 ASP cc_start: 0.7870 (OUTLIER) cc_final: 0.7617 (t0) REVERT: a 116 ASN cc_start: 0.6619 (m110) cc_final: 0.5408 (t0) REVERT: T 1 MET cc_start: 0.8136 (ptp) cc_final: 0.7855 (ptp) REVERT: T 79 ASN cc_start: 0.8497 (t0) cc_final: 0.8143 (t0) REVERT: T 306 ASP cc_start: 0.7115 (OUTLIER) cc_final: 0.6815 (p0) REVERT: T 347 GLN cc_start: 0.8145 (pm20) cc_final: 0.7575 (mm-40) REVERT: T 449 TRP cc_start: 0.7543 (m-10) cc_final: 0.7286 (m-10) REVERT: t 121 LYS cc_start: 0.9015 (OUTLIER) cc_final: 0.8616 (ttmm) REVERT: N 271 MET cc_start: 0.5927 (tpp) cc_final: 0.5429 (ttt) REVERT: N 298 MET cc_start: 0.7590 (mmm) cc_final: 0.7094 (mmm) REVERT: n 41 ARG cc_start: 0.6597 (ttp-170) cc_final: 0.6338 (ttp80) REVERT: H 489 TYR cc_start: 0.8542 (p90) cc_final: 0.7694 (p90) REVERT: h 3 LEU cc_start: 0.7662 (mt) cc_final: 0.7414 (mt) REVERT: h 23 MET cc_start: 0.6896 (mtt) cc_final: 0.6510 (mtt) REVERT: B 298 MET cc_start: 0.7920 (OUTLIER) cc_final: 0.7383 (mmm) REVERT: b 26 TYR cc_start: 0.7192 (OUTLIER) cc_final: 0.6938 (p90) REVERT: b 37 GLN cc_start: 0.7524 (pt0) cc_final: 0.7251 (pt0) REVERT: b 44 GLN cc_start: 0.6970 (pt0) cc_final: 0.6698 (pt0) REVERT: b 115 ARG cc_start: 0.6060 (OUTLIER) cc_final: 0.5480 (mmp-170) REVERT: b 116 ASN cc_start: 0.6520 (t0) cc_final: 0.5975 (t0) REVERT: U 50 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.8023 (tt) REVERT: U 271 MET cc_start: 0.5181 (tpp) cc_final: 0.4521 (tpp) REVERT: U 298 MET cc_start: 0.7686 (mmp) cc_final: 0.7317 (mmp) REVERT: U 449 TRP cc_start: 0.7662 (m-10) cc_final: 0.7307 (m-10) REVERT: u 94 ARG cc_start: 0.6517 (ttt180) cc_final: 0.6283 (ttm-80) REVERT: u 141 ILE cc_start: 0.9191 (mp) cc_final: 0.8835 (tt) REVERT: O 456 ASP cc_start: 0.7582 (p0) cc_final: 0.6229 (t0) REVERT: o 42 TYR cc_start: 0.6558 (t80) cc_final: 0.6292 (t80) REVERT: o 62 LYS cc_start: 0.6991 (mmtp) cc_final: 0.6663 (mmtp) REVERT: I 79 ASN cc_start: 0.7941 (m-40) cc_final: 0.7624 (t0) REVERT: I 298 MET cc_start: 0.7145 (tpp) cc_final: 0.6737 (mmt) REVERT: I 333 LEU cc_start: 0.5526 (tp) cc_final: 0.5282 (pt) REVERT: I 408 PHE cc_start: 0.7464 (OUTLIER) cc_final: 0.7071 (m-80) REVERT: I 416 TRP cc_start: 0.6923 (m100) cc_final: 0.6613 (m100) REVERT: I 489 TYR cc_start: 0.8375 (p90) cc_final: 0.7229 (p90) REVERT: c 116 ASN cc_start: 0.6095 (m-40) cc_final: 0.5638 (m-40) outliers start: 439 outliers final: 364 residues processed: 1953 average time/residue: 0.8687 time to fit residues: 2962.1089 Evaluate side-chains 2019 residues out of total 10176 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1628 time to evaluate : 7.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 51 VAL Chi-restraints excluded: chain V residue 267 VAL Chi-restraints excluded: chain V residue 416 TRP Chi-restraints excluded: chain V residue 472 VAL Chi-restraints excluded: chain V residue 475 TRP Chi-restraints excluded: chain V residue 486 ASP Chi-restraints excluded: chain v residue 20 ASP Chi-restraints excluded: chain v residue 26 TYR Chi-restraints excluded: chain v residue 35 ILE Chi-restraints excluded: chain v residue 49 THR Chi-restraints excluded: chain v residue 52 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 98 THR Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 136 THR Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 270 LEU Chi-restraints excluded: chain P residue 281 LEU Chi-restraints excluded: chain P residue 304 ILE Chi-restraints excluded: chain P residue 431 ASN Chi-restraints excluded: chain P residue 453 GLU Chi-restraints excluded: chain P residue 489 TYR Chi-restraints excluded: chain p residue 9 VAL Chi-restraints excluded: chain p residue 30 VAL Chi-restraints excluded: chain p residue 63 ASP Chi-restraints excluded: chain p residue 75 SER Chi-restraints excluded: chain p residue 98 THR Chi-restraints excluded: chain p residue 101 VAL Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 75 TYR Chi-restraints excluded: chain J residue 260 ASP Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 341 PHE Chi-restraints excluded: chain J residue 420 THR Chi-restraints excluded: chain J residue 452 PHE Chi-restraints excluded: chain J residue 472 VAL Chi-restraints excluded: chain j residue 14 ASN Chi-restraints excluded: chain j residue 26 TYR Chi-restraints excluded: chain j residue 37 GLN Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 62 LYS Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain D residue 4 TYR Chi-restraints excluded: chain D residue 33 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 68 TYR Chi-restraints excluded: chain D residue 327 ASP Chi-restraints excluded: chain D residue 338 ILE Chi-restraints excluded: chain D residue 451 VAL Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain d residue 19 ILE Chi-restraints excluded: chain d residue 85 SER Chi-restraints excluded: chain d residue 135 LEU Chi-restraints excluded: chain d residue 143 PHE Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 90 VAL Chi-restraints excluded: chain W residue 237 HIS Chi-restraints excluded: chain W residue 257 GLU Chi-restraints excluded: chain W residue 267 VAL Chi-restraints excluded: chain W residue 302 VAL Chi-restraints excluded: chain W residue 306 ASP Chi-restraints excluded: chain W residue 380 ARG Chi-restraints excluded: chain W residue 416 TRP Chi-restraints excluded: chain W residue 472 VAL Chi-restraints excluded: chain W residue 475 TRP Chi-restraints excluded: chain W residue 490 TYR Chi-restraints excluded: chain w residue 46 GLN Chi-restraints excluded: chain w residue 49 THR Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 84 ASP Chi-restraints excluded: chain w residue 106 ASP Chi-restraints excluded: chain w residue 121 LYS Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 144 GLU Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 305 ILE Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 471 LEU Chi-restraints excluded: chain Q residue 489 TYR Chi-restraints excluded: chain q residue 7 GLU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 57 MET Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 63 ASP Chi-restraints excluded: chain q residue 75 SER Chi-restraints excluded: chain q residue 94 ARG Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 120 SER Chi-restraints excluded: chain q residue 126 THR Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 260 ASP Chi-restraints excluded: chain K residue 263 SER Chi-restraints excluded: chain K residue 271 MET Chi-restraints excluded: chain K residue 280 ASP Chi-restraints excluded: chain K residue 341 PHE Chi-restraints excluded: chain K residue 356 HIS Chi-restraints excluded: chain K residue 408 PHE Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 459 LEU Chi-restraints excluded: chain K residue 472 VAL Chi-restraints excluded: chain K residue 497 THR Chi-restraints excluded: chain K residue 504 ASP Chi-restraints excluded: chain k residue 14 ASN Chi-restraints excluded: chain k residue 26 TYR Chi-restraints excluded: chain k residue 27 LEU Chi-restraints excluded: chain k residue 62 LYS Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain k residue 102 MET Chi-restraints excluded: chain E residue 4 TYR Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 265 VAL Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 298 MET Chi-restraints excluded: chain E residue 327 ASP Chi-restraints excluded: chain E residue 338 ILE Chi-restraints excluded: chain E residue 341 PHE Chi-restraints excluded: chain E residue 406 ARG Chi-restraints excluded: chain E residue 442 SER Chi-restraints excluded: chain E residue 472 VAL Chi-restraints excluded: chain E residue 489 TYR Chi-restraints excluded: chain e residue 19 ILE Chi-restraints excluded: chain e residue 26 TYR Chi-restraints excluded: chain e residue 55 THR Chi-restraints excluded: chain e residue 75 SER Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 50 LEU Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 90 VAL Chi-restraints excluded: chain X residue 335 TYR Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 404 CYS Chi-restraints excluded: chain X residue 416 TRP Chi-restraints excluded: chain X residue 457 HIS Chi-restraints excluded: chain X residue 472 VAL Chi-restraints excluded: chain X residue 475 TRP Chi-restraints excluded: chain X residue 483 GLN Chi-restraints excluded: chain X residue 491 VAL Chi-restraints excluded: chain x residue 35 ILE Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 80 GLN Chi-restraints excluded: chain R residue 77 PHE Chi-restraints excluded: chain R residue 292 ILE Chi-restraints excluded: chain R residue 305 ILE Chi-restraints excluded: chain R residue 481 PHE Chi-restraints excluded: chain R residue 489 TYR Chi-restraints excluded: chain r residue 9 VAL Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 98 THR Chi-restraints excluded: chain r residue 107 ASN Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 96 ASP Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 263 SER Chi-restraints excluded: chain L residue 271 MET Chi-restraints excluded: chain L residue 333 LEU Chi-restraints excluded: chain L residue 408 PHE Chi-restraints excluded: chain L residue 452 PHE Chi-restraints excluded: chain L residue 472 VAL Chi-restraints excluded: chain L residue 497 THR Chi-restraints excluded: chain L residue 511 GLU Chi-restraints excluded: chain l residue 14 ASN Chi-restraints excluded: chain l residue 104 TYR Chi-restraints excluded: chain l residue 131 ASP Chi-restraints excluded: chain l residue 143 PHE Chi-restraints excluded: chain F residue 4 TYR Chi-restraints excluded: chain F residue 49 THR Chi-restraints excluded: chain F residue 55 THR Chi-restraints excluded: chain F residue 262 ILE Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 327 ASP Chi-restraints excluded: chain F residue 333 LEU Chi-restraints excluded: chain F residue 338 ILE Chi-restraints excluded: chain F residue 341 PHE Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 404 CYS Chi-restraints excluded: chain F residue 421 LEU Chi-restraints excluded: chain F residue 451 VAL Chi-restraints excluded: chain F residue 472 VAL Chi-restraints excluded: chain f residue 7 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain f residue 52 ASN Chi-restraints excluded: chain f residue 85 SER Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 257 GLU Chi-restraints excluded: chain S residue 267 VAL Chi-restraints excluded: chain S residue 416 TRP Chi-restraints excluded: chain S residue 472 VAL Chi-restraints excluded: chain S residue 475 TRP Chi-restraints excluded: chain S residue 510 CYS Chi-restraints excluded: chain S residue 514 ILE Chi-restraints excluded: chain s residue 20 ASP Chi-restraints excluded: chain s residue 26 TYR Chi-restraints excluded: chain s residue 49 THR Chi-restraints excluded: chain s residue 52 ASN Chi-restraints excluded: chain s residue 79 THR Chi-restraints excluded: chain s residue 98 THR Chi-restraints excluded: chain s residue 106 ASP Chi-restraints excluded: chain s residue 136 THR Chi-restraints excluded: chain s residue 139 ILE Chi-restraints excluded: chain M residue 281 LEU Chi-restraints excluded: chain M residue 305 ILE Chi-restraints excluded: chain M residue 415 VAL Chi-restraints excluded: chain M residue 431 ASN Chi-restraints excluded: chain M residue 489 TYR Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 30 VAL Chi-restraints excluded: chain m residue 63 ASP Chi-restraints excluded: chain m residue 75 SER Chi-restraints excluded: chain m residue 98 THR Chi-restraints excluded: chain m residue 101 VAL Chi-restraints excluded: chain m residue 107 ASN Chi-restraints excluded: chain m residue 120 SER Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain G residue 42 THR Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 260 ASP Chi-restraints excluded: chain G residue 316 ILE Chi-restraints excluded: chain G residue 341 PHE Chi-restraints excluded: chain G residue 408 PHE Chi-restraints excluded: chain G residue 472 VAL Chi-restraints excluded: chain G residue 497 THR Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 26 TYR Chi-restraints excluded: chain g residue 37 GLN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 62 LYS Chi-restraints excluded: chain g residue 104 TYR Chi-restraints excluded: chain A residue 3 SER Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 262 ILE Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain A residue 400 ILE Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 472 VAL Chi-restraints excluded: chain a residue 19 ILE Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain a residue 84 ASP Chi-restraints excluded: chain a residue 85 SER Chi-restraints excluded: chain a residue 135 LEU Chi-restraints excluded: chain a residue 141 ILE Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 262 ILE Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 306 ASP Chi-restraints excluded: chain T residue 416 TRP Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 472 VAL Chi-restraints excluded: chain T residue 475 TRP Chi-restraints excluded: chain T residue 490 TYR Chi-restraints excluded: chain t residue 46 GLN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 79 THR Chi-restraints excluded: chain t residue 84 ASP Chi-restraints excluded: chain t residue 106 ASP Chi-restraints excluded: chain t residue 121 LYS Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain N residue 77 PHE Chi-restraints excluded: chain N residue 281 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 431 ASN Chi-restraints excluded: chain N residue 442 SER Chi-restraints excluded: chain N residue 471 LEU Chi-restraints excluded: chain N residue 489 TYR Chi-restraints excluded: chain n residue 28 ASN Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 63 ASP Chi-restraints excluded: chain n residue 67 GLN Chi-restraints excluded: chain n residue 75 SER Chi-restraints excluded: chain n residue 98 THR Chi-restraints excluded: chain n residue 120 SER Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 42 THR Chi-restraints excluded: chain H residue 51 VAL Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 263 SER Chi-restraints excluded: chain H residue 341 PHE Chi-restraints excluded: chain H residue 450 VAL Chi-restraints excluded: chain H residue 452 PHE Chi-restraints excluded: chain H residue 459 LEU Chi-restraints excluded: chain H residue 472 VAL Chi-restraints excluded: chain H residue 497 THR Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain h residue 14 ASN Chi-restraints excluded: chain h residue 43 GLN Chi-restraints excluded: chain h residue 62 LYS Chi-restraints excluded: chain h residue 68 VAL Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 102 MET Chi-restraints excluded: chain h residue 104 TYR Chi-restraints excluded: chain B residue 4 TYR Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 327 ASP Chi-restraints excluded: chain B residue 338 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 421 LEU Chi-restraints excluded: chain B residue 508 VAL Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 19 ILE Chi-restraints excluded: chain b residue 26 TYR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 52 ASN Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 SER Chi-restraints excluded: chain b residue 99 ILE Chi-restraints excluded: chain b residue 106 ASP Chi-restraints excluded: chain b residue 115 ARG Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 51 VAL Chi-restraints excluded: chain U residue 90 VAL Chi-restraints excluded: chain U residue 257 GLU Chi-restraints excluded: chain U residue 291 LEU Chi-restraints excluded: chain U residue 338 ILE Chi-restraints excluded: chain U residue 340 SER Chi-restraints excluded: chain U residue 416 TRP Chi-restraints excluded: chain U residue 457 HIS Chi-restraints excluded: chain U residue 472 VAL Chi-restraints excluded: chain U residue 483 GLN Chi-restraints excluded: chain U residue 491 VAL Chi-restraints excluded: chain U residue 494 ASP Chi-restraints excluded: chain u residue 20 ASP Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain O residue 77 PHE Chi-restraints excluded: chain O residue 243 TYR Chi-restraints excluded: chain O residue 292 ILE Chi-restraints excluded: chain O residue 305 ILE Chi-restraints excluded: chain O residue 310 ASN Chi-restraints excluded: chain O residue 452 PHE Chi-restraints excluded: chain O residue 472 VAL Chi-restraints excluded: chain O residue 481 PHE Chi-restraints excluded: chain O residue 489 TYR Chi-restraints excluded: chain O residue 518 LYS Chi-restraints excluded: chain o residue 9 VAL Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 75 SER Chi-restraints excluded: chain o residue 98 THR Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 263 SER Chi-restraints excluded: chain I residue 271 MET Chi-restraints excluded: chain I residue 341 PHE Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 408 PHE Chi-restraints excluded: chain I residue 450 VAL Chi-restraints excluded: chain I residue 472 VAL Chi-restraints excluded: chain I residue 497 THR Chi-restraints excluded: chain I residue 504 ASP Chi-restraints excluded: chain I residue 511 GLU Chi-restraints excluded: chain i residue 14 ASN Chi-restraints excluded: chain i residue 104 TYR Chi-restraints excluded: chain i residue 131 ASP Chi-restraints excluded: chain i residue 143 PHE Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain C residue 4 TYR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 73 SER Chi-restraints excluded: chain C residue 262 ILE Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 338 ILE Chi-restraints excluded: chain C residue 341 PHE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 404 CYS Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 472 VAL Chi-restraints excluded: chain c residue 7 GLU Chi-restraints excluded: chain c residue 14 ASN Chi-restraints excluded: chain c residue 19 ILE Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 85 SER Chi-restraints excluded: chain c residue 106 ASP Chi-restraints excluded: chain c residue 137 GLU Chi-restraints excluded: chain c residue 141 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1224 random chunks: chunk 595 optimal weight: 0.2980 chunk 771 optimal weight: 8.9990 chunk 1034 optimal weight: 6.9990 chunk 297 optimal weight: 0.8980 chunk 895 optimal weight: 4.9990 chunk 143 optimal weight: 6.9990 chunk 269 optimal weight: 3.9990 chunk 972 optimal weight: 6.9990 chunk 407 optimal weight: 10.0000 chunk 998 optimal weight: 5.9990 chunk 123 optimal weight: 3.9990 overall best weight: 2.8386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** v 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 376 ASN ** p 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN ** j 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 GLN ** d 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 ASN q 53 ASN k 45 ASN ** k 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 321 GLN ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 GLN ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 371 HIS m 18 GLN ** m 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 46 GLN A 394 GLN ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 79 ASN ** n 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 96 ASN ** h 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 394 GLN ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 310 ASN o 52 ASN i 52 ASN C 394 GLN c 37 GLN ** c 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4034 r_free = 0.4034 target = 0.155683 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 92)----------------| | r_work = 0.3843 r_free = 0.3843 target = 0.140595 restraints weight = 200459.564| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.141642 restraints weight = 147854.696| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3855 r_free = 0.3855 target = 0.141775 restraints weight = 109895.629| |-----------------------------------------------------------------------------| r_work (final): 0.3863 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7256 moved from start: 0.7236 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 98640 Z= 0.243 Angle : 0.735 13.512 134400 Z= 0.383 Chirality : 0.049 0.257 14712 Planarity : 0.005 0.097 17784 Dihedral : 5.778 57.669 13651 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 15.37 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.11 % Favored : 89.69 % Rotamer: Outliers : 4.22 % Allowed : 20.64 % Favored : 75.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -1.97 (0.07), residues: 12288 helix: 0.85 (0.10), residues: 3018 sheet: -0.20 (0.13), residues: 1752 loop : -2.70 (0.06), residues: 7518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.087 0.002 TRP N 319 HIS 0.006 0.001 HIS S 237 PHE 0.032 0.002 PHE t 143 TYR 0.046 0.002 TYR b 42 ARG 0.013 0.001 ARG K 250 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 40475.66 seconds wall clock time: 700 minutes 12.08 seconds (42012.08 seconds total)